Log file opened on Tue Sep 18 16:30:24 2007 Host: schwinger.rit.albany.edu pid: 9914 nodeid: 0 nnodes: 1 The Gromacs distribution was built Thu Mar 15 13:19:59 EDT 2007 by as845383@schwinger.rit.albany.edu (Linux 2.6.9-42.0.3.ELsmp x86_64) :-) G R O M A C S (-: Great Red Oystrich Makes All Chemists Sane :-) VERSION 3.3.1 (-: Written by David van der Spoel, Erik Lindahl, Berk Hess, and others. Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2006, The GROMACS development team, check out http://www.gromacs.org for more information. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. :-) mdrun (-: ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ E. Lindahl and B. Hess and D. van der Spoel GROMACS 3.0: A package for molecular simulation and trajectory analysis J. Mol. Mod. 7 (2001) pp. 306-317 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, D. van der Spoel and R. van Drunen GROMACS: A message-passing parallel molecular dynamics implementation Comp. Phys. Comm. 91 (1995) pp. 43-56 -------- -------- --- Thank You --- -------- -------- Input Parameters: integrator = md nsteps = 100000 init_step = 0 ns_type = Simple nstlist = 5 ndelta = 2 bDomDecomp = FALSE decomp_dir = 0 nstcomm = 1 comm_mode = Angular nstcheckpoint = 1000 nstlog = 100 nstxout = 100 nstvout = 100 nstfout = 0 nstenergy = 100 nstxtcout = 0 init_t = 0 delta_t = 0.002 xtcprec = 1000 nkx = 0 nky = 0 nkz = 0 pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 0 epsilon_surface = 0 optimize_fft = FALSE ePBC = xyz bUncStart = FALSE bShakeSOR = FALSE etc = Berendsen epc = No epctype = Isotropic tau_p = 0.5 ref_p (3x3): ref_p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref_p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} ref_p[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress (3x3): compress[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} compress[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} andersen_seed = 815131 rlist = 0.9 coulombtype = Cut-off rcoulomb_switch = 0 rcoulomb = 0.9 vdwtype = Cut-off rvdw_switch = 0 rvdw = 0.9 epsilon_r = 1 epsilon_rf = 1 tabext = 1 gb_algorithm = Still nstgbradii = 1 rgbradii = 2 gb_saltconc = 0 implicit_solvent = No DispCorr = EnerPres fudgeQQ = 1 free_energy = no init_lambda = 0 sc_alpha = 0 sc_power = 0 sc_sigma = 0.3 delta_lambda = 0 disre_weighting = Conservative disre_mixed = FALSE dr_fc = 1000 dr_tau = 0 nstdisreout = 100 orires_fc = 0 orires_tau = 0 nstorireout = 100 dihre-fc = 1000 dihre-tau = 0 nstdihreout = 100 em_stepsize = 0.01 em_tol = 10 niter = 20 fc_stepsize = 0 nstcgsteep = 1000 nbfgscorr = 10 ConstAlg = Lincs shake_tol = 1e-04 lincs_order = 4 lincs_warnangle = 30 lincs_iter = 1 bd_fric = 0 ld_seed = 1993 cos_accel = 0 deform (3x3): deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} userint1 = 0 userint2 = 0 userint3 = 0 userint4 = 0 userreal1 = 0 userreal2 = 0 userreal3 = 0 userreal4 = 0 grpopts: nrdf: 5245.72 ref_t: 300 tau_t: 0.1 anneal: No ann_npoints: 0 acc: 0 0 0 nfreeze: N N N energygrp_flags[ 0]: 0 efield-x: n = 0 efield-xt: n = 0 efield-y: n = 0 efield-yt: n = 0 efield-z: n = 0 efield-zt: n = 0 bQMMM = FALSE QMconstraints = 0 QMMMscheme = 0 scalefactor = 1 qm_opts: ngQM = 0 CPU= 0, lastcg= 947, targetcg= 474, myshift= 0 nsb->shift = 1, nsb->bshift= 0 Neighbor Search Blocks nsb->nodeid: 0 nsb->nnodes: 1 nsb->cgtotal: 948 nsb->natoms: 2556 nsb->shift: 1 nsb->bshift: 0 Nodeid index homenr cgload workload 0 0 2556 948 948 Max number of graph edges per atom is 3 Table routines are used for coulomb: FALSE Table routines are used for vdw: FALSE Cut-off's: NS: 0.9 Coulomb: 0.9 LJ: 0.9 System total charge: 0.000 Generated table with 500 data points for 1-4 COUL. Tabscale = 500 points/nm Generated table with 500 data points for 1-4 LJ6. Tabscale = 500 points/nm Generated table with 500 data points for 1-4 LJ12. Tabscale = 500 points/nm Enabling SPC water optimization for 804 molecules. Removing pbc first time Done rmpbc Center of mass motion removal mode is Angular We have the following groups for center of mass motion removal: 0: UNK, initial mass: 1728 1: rest, initial mass: 14484.1 There are: 2556 Atoms Constraining the starting coordinates (step -2) ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak Molecular dynamics with coupling to an external bath J. Chem. Phys. 81 (1984) pp. 3684-3690 -------- -------- --- Thank You --- -------- -------- ++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ S. Miyamoto and P. A. Kollman SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid Water Models J. Comp. Chem. 13 (1992) pp. 952-962 -------- -------- --- Thank You --- -------- -------- Going to use C-settle (804 waters) wo = 0.888096, wh =0.0559521, wohh = 18.0154, rc = 0.08165, ra = 0.00646074 rb = 0.0512738, rc2 = 0.1633, rone = 1, dHH = 0.1633, dOH = 0.1 Constraining the coordinates at t0-dt (step -1) Started mdrun on node 0 Tue Sep 18 16:30:24 2007 Initial temperature: 295.447 K Step Time Lambda 0 0.00000 0.00000 Configuring nonbonded kernels... Testing x86_64 SSE support... present. Large VCM(group UNK): 0.00382, 0.06521, 0.01317, ekin-cm: 3.83711e+00 Group UNK with mass 1.72800e+03, Ekrot 1.59534e+00 Det(I) = 6.49662e+06 COM: 1.40847 1.40859 1.67703 P: 6.60861 112.69033 22.76551 V: 0.00382 0.06521 0.01317 J: 22.09354 30.19249 5.98082 w: 0.04839 0.06616 0.02074 Inertia tensor (3x3): Inertia tensor[ 0]={ 1.44146e+02, -2.19727e-03, -4.58984e-02} Inertia tensor[ 1]={-2.19727e-03, 1.44352e+02, 7.22656e-02} Inertia tensor[ 2]={-4.58984e-02, 7.22656e-02, 3.12221e+02} Group rest with mass 1.44841e+04, Ekrot 4.54715e+00 Det(I) = 1.52660e+12 COM: 1.39637 1.37546 1.65566 P: -6.65125 -112.72451 -22.75100 V: -0.00046 -0.00778 -0.00157 J: 373.73535 -275.73059 -70.80876 w: 0.01526 -0.01133 -0.00376 Inertia tensor (3x3): Inertia tensor[ 0]={ 1.02726e+04, -2.42736e+02, -3.05750e+02} Inertia tensor[ 1]={-2.42736e+02, 1.03068e+04, 1.59859e+02} Inertia tensor[ 2]={-3.05750e+02, 1.59859e+02, 1.44381e+04} Long Range LJ corr.: 3.5342e-04 Long Range LJ corr.: Epot -249.226, Pres: -310.974, Vir: 249.226 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 8.66048e+00 5.58768e+01 6.82828e+04 1.50608e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 1.74011e+04 -2.49226e+02 -3.36542e+04 5.33511e+04 7.52916e+03 Total Energy Temperature Pressure (bar) 6.08802e+04 3.45251e+02 4.16673e+04 Group rest with mass 1.44841e+04, Ekrot 3.78965e+00 Det(I) = 1.51820e+12 COM: 1.38936 1.36845 1.65149 P: 5.36841 -1.17362 -0.76271 V: 0.00037 -0.00008 -0.00005 J: 421.06445 59.98215 75.63330 w: 0.01702 0.00251 0.00347 Inertia tensor (3x3): Inertia tensor[ 0]={ 1.02548e+04, 8.54551e+01, -2.76848e+02} Inertia tensor[ 1]={ 8.54551e+01, 1.02699e+04, 1.19008e+02} Inertia tensor[ 2]={-2.76848e+02, 1.19008e+02, 1.44255e+04} Group rest with mass 1.44841e+04, Ekrot 5.69309e+00 Det(I) = 1.51262e+12 COM: 1.38937 1.37196 1.66400 P: 3.55615 -0.14616 0.04432 V: 0.00025 -0.00001 0.00000 J: 497.61734 83.47020 -142.75854 w: 0.02026 0.00344 -0.00714 Inertia tensor (3x3): Inertia tensor[ 0]={ 1.02466e+04, 1.12111e+02, -2.06316e+02} Inertia tensor[ 1]={ 1.12111e+02, 1.02549e+04, 1.46945e+02} Inertia tensor[ 2]={-2.06316e+02, 1.46945e+02, 1.44033e+04} Group rest with mass 1.44841e+04, Ekrot 1.44152e+00 Det(I) = 1.49540e+12 COM: 1.39288 1.38247 1.67235 P: 1.50699 0.75153 0.23683 V: 0.00010 0.00005 0.00002 J: -244.00157 37.15265 -92.30438 w: -0.00991 0.00144 -0.00446 Inertia tensor (3x3): Inertia tensor[ 0]={ 1.02121e+04, 1.34012e+02, -1.09254e+02} Inertia tensor[ 1]={ 1.34012e+02, 1.02159e+04, 9.71328e+01} Inertia tensor[ 2]={-1.09254e+02, 9.71328e+01, 1.43386e+04} Group rest with mass 1.44841e+04, Ekrot 1.52570e+00 Det(I) = 1.48130e+12 COM: 1.40689 1.38597 1.65983 P: 0.74638 0.51257 0.13706 V: 0.00005 0.00004 0.00001 J: -244.26581 -33.07437 104.09030 w: -0.01006 -0.00138 0.00526 Inertia tensor (3x3): Inertia tensor[ 0]={ 1.01939e+04, 1.34939e+02, -3.29512e+02} Inertia tensor[ 1]={ 1.34939e+02, 1.01933e+04, 1.17789e+02} Inertia tensor[ 2]={-3.29512e+02, 1.17789e+02, 1.42702e+04} Step Time Lambda 100 0.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.25540e+02 1.65689e+02 6.82828e+04 1.36186e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.39938e+03 -2.49226e+02 -3.36713e+04 4.04148e+04 8.85219e+03 Total Energy Temperature Pressure (bar) 4.92670e+04 4.05919e+02 4.92667e+03 Group rest with mass 1.44841e+04, Ekrot 1.00466e+00 Det(I) = 1.33810e+12 COM: 1.41388 1.40700 1.68069 P: -0.20453 -0.05300 -0.40500 V: -0.00001 -0.00000 -0.00003 J: 181.63069 -118.75230 -6.44772 w: 0.00775 -0.00504 -0.00046 Inertia tensor (3x3): Inertia tensor[ 0]={ 9.95969e+03, -9.82266e+01, -3.21164e+02} Inertia tensor[ 1]={-9.82266e+01, 9.78987e+03, 4.10234e+01} Inertia tensor[ 2]={-3.21164e+02, 4.10234e+01, 1.37354e+04} Step Time Lambda 200 0.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.51696e+02 1.55469e+02 6.82828e+04 1.31285e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 3.93093e+03 -2.49226e+02 -3.49765e+04 3.86080e+04 7.64336e+03 Total Energy Temperature Pressure (bar) 4.62513e+04 3.50488e+02 1.08183e+03 Step Time Lambda 300 0.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.60369e+02 1.38653e+02 6.82828e+04 1.28807e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64927e+03 -2.49226e+02 -3.65749e+04 3.76950e+04 7.14817e+03 Total Energy Temperature Pressure (bar) 4.48432e+04 3.27781e+02 1.42354e+03 Step Time Lambda 400 0.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.78300e+02 1.26797e+02 6.82828e+04 1.25833e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.43711e+03 -2.49226e+02 -3.67612e+04 3.72729e+04 6.88431e+03 Total Energy Temperature Pressure (bar) 4.41572e+04 3.15681e+02 -2.26200e+02 Step Time Lambda 500 1.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.64453e+02 1.35045e+02 6.82828e+04 1.28558e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.43012e+03 -2.49226e+02 -3.71476e+04 3.69011e+04 6.80894e+03 Total Energy Temperature Pressure (bar) 4.37100e+04 3.12225e+02 -3.02317e+02 Step Time Lambda 600 1.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.52587e+02 1.36364e+02 6.82828e+04 1.27827e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.30568e+03 -2.49226e+02 -3.71582e+04 3.67482e+04 6.71604e+03 Total Energy Temperature Pressure (bar) 4.34643e+04 3.07965e+02 -5.77788e+02 Step Time Lambda 700 1.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79106e+02 1.35708e+02 6.82828e+04 1.24468e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62396e+03 -2.49226e+02 -3.76659e+04 3.65511e+04 6.66883e+03 Total Energy Temperature Pressure (bar) 4.32199e+04 3.05800e+02 -5.15641e+02 Step Time Lambda 800 1.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.56281e+02 1.26319e+02 6.82828e+04 1.26202e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75835e+03 -2.49226e+02 -3.78086e+04 3.65279e+04 6.68193e+03 Total Energy Temperature Pressure (bar) 4.32098e+04 3.06401e+02 -8.15263e+01 Step Time Lambda 900 1.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.62457e+02 1.38542e+02 6.82828e+04 1.27949e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87880e+03 -2.49226e+02 -3.80374e+04 3.64555e+04 6.58752e+03 Total Energy Temperature Pressure (bar) 4.30430e+04 3.02072e+02 2.32728e+02 Step Time Lambda 1000 2.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.63306e+02 1.24371e+02 6.82828e+04 1.25783e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61870e+03 -2.49226e+02 -3.80386e+04 3.61592e+04 6.67270e+03 Total Energy Temperature Pressure (bar) 4.28319e+04 3.05978e+02 -5.53698e+02 Step Time Lambda 1100 2.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86912e+02 1.42283e+02 6.82828e+04 1.24925e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.15973e+03 -2.49226e+02 -3.85373e+04 3.62345e+04 6.56896e+03 Total Energy Temperature Pressure (bar) 4.28034e+04 3.01221e+02 -1.37372e+01 Step Time Lambda 1200 2.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.59660e+02 1.35032e+02 6.82828e+04 1.27634e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.29028e+03 -2.49226e+02 -3.86238e+04 3.62711e+04 6.63381e+03 Total Energy Temperature Pressure (bar) 4.29049e+04 3.04195e+02 8.23979e+02 Step Time Lambda 1300 2.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.59996e+02 1.43399e+02 6.82828e+04 1.26909e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86121e+03 -2.49226e+02 -3.79957e+04 3.64716e+04 6.42837e+03 Total Energy Temperature Pressure (bar) 4.28999e+04 2.94774e+02 -3.40584e+01 Step Time Lambda 1400 2.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.55910e+02 1.17924e+02 6.82828e+04 1.27357e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03843e+03 -2.49226e+02 -3.83994e+04 3.62200e+04 6.60260e+03 Total Energy Temperature Pressure (bar) 4.28226e+04 3.02764e+02 4.68172e+02 Step Time Lambda 1500 3.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.36182e+02 1.44093e+02 6.82828e+04 1.29249e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.06721e+03 -2.49226e+02 -3.84957e+04 3.61778e+04 6.66736e+03 Total Energy Temperature Pressure (bar) 4.28452e+04 3.05733e+02 8.88473e+02 Step Time Lambda 1600 3.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.57012e+02 1.44533e+02 6.82828e+04 1.26366e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84147e+03 -2.49226e+02 -3.83219e+04 3.61183e+04 6.56189e+03 Total Energy Temperature Pressure (bar) 4.26802e+04 3.00897e+02 -2.91928e+02 Step Time Lambda 1700 3.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.49533e+02 1.42237e+02 6.82828e+04 1.29161e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65765e+03 -2.49226e+02 -3.81384e+04 3.61362e+04 6.63448e+03 Total Energy Temperature Pressure (bar) 4.27706e+04 3.04225e+02 7.30064e+01 Step Time Lambda 1800 3.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.73505e+02 1.32547e+02 6.82828e+04 1.27023e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97373e+03 -2.49226e+02 -3.82720e+04 3.63116e+04 6.51255e+03 Total Energy Temperature Pressure (bar) 4.28241e+04 2.98634e+02 4.19191e+01 Step Time Lambda 1900 3.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79575e+02 1.46853e+02 6.82828e+04 1.25395e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97837e+03 -2.49226e+02 -3.84155e+04 3.61768e+04 6.64919e+03 Total Energy Temperature Pressure (bar) 4.28260e+04 3.04900e+02 -3.28576e+02 Step Time Lambda 2000 4.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.63700e+02 1.47686e+02 6.82828e+04 1.27229e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99638e+03 -2.49226e+02 -3.83554e+04 3.62582e+04 6.53033e+03 Total Energy Temperature Pressure (bar) 4.27886e+04 2.99449e+02 2.36637e+02 Step Time Lambda 2100 4.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.76486e+02 1.50054e+02 6.82828e+04 1.26126e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93797e+03 -2.49226e+02 -3.84699e+04 3.60894e+04 6.59063e+03 Total Energy Temperature Pressure (bar) 4.26801e+04 3.02214e+02 -4.62249e+02 Step Time Lambda 2200 4.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.80827e+02 1.50403e+02 6.82828e+04 1.25831e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62766e+03 -2.49226e+02 -3.81209e+04 3.61298e+04 6.63707e+03 Total Energy Temperature Pressure (bar) 4.27669e+04 3.04344e+02 -7.95145e+02 Step Time Lambda 2300 4.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.80174e+02 1.29138e+02 6.82828e+04 1.26607e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.48011e+03 -2.49226e+02 -3.79605e+04 3.61286e+04 6.65342e+03 Total Energy Temperature Pressure (bar) 4.27820e+04 3.05094e+02 -9.97691e+02 Step Time Lambda 2400 4.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.68337e+02 1.60462e+02 6.82828e+04 1.27106e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90227e+03 -2.49226e+02 -3.84033e+04 3.61324e+04 6.53134e+03 Total Energy Temperature Pressure (bar) 4.26637e+04 2.99496e+02 -1.57514e+01 Step Time Lambda 2500 5.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90804e+02 1.47830e+02 6.82828e+04 1.25473e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79265e+03 -2.49226e+02 -3.82681e+04 3.61515e+04 6.51643e+03 Total Energy Temperature Pressure (bar) 4.26679e+04 2.98812e+02 -4.62177e+02 Step Time Lambda 2600 5.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01738e+02 1.57382e+02 6.82828e+04 1.24848e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90588e+03 -2.49226e+02 -3.82515e+04 3.62955e+04 6.49151e+03 Total Energy Temperature Pressure (bar) 4.27870e+04 2.97669e+02 -4.49593e+02 Step Time Lambda 2700 5.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.72447e+02 1.54348e+02 6.82828e+04 1.27561e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82997e+03 -2.49226e+02 -3.83643e+04 3.61016e+04 6.68261e+03 Total Energy Temperature Pressure (bar) 4.27842e+04 3.06432e+02 -2.07968e+02 Step Time Lambda 2800 5.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.92672e+02 1.43157e+02 6.82828e+04 1.24665e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80832e+03 -2.49226e+02 -3.80417e+04 3.63827e+04 6.41479e+03 Total Energy Temperature Pressure (bar) 4.27975e+04 2.94151e+02 -6.01674e+02 Step Time Lambda 2900 5.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.48010e+02 1.49013e+02 6.82828e+04 1.29623e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74188e+03 -2.49226e+02 -3.81118e+04 3.62569e+04 6.62396e+03 Total Energy Temperature Pressure (bar) 4.28809e+04 3.03743e+02 3.42996e+02 Step Time Lambda 3000 6.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.64795e+02 1.46943e+02 6.82828e+04 1.27750e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02862e+03 -2.49226e+02 -3.84932e+04 3.61582e+04 6.62264e+03 Total Energy Temperature Pressure (bar) 4.27809e+04 3.03682e+02 6.18837e+02 Step Time Lambda 3100 6.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.82623e+02 1.44037e+02 6.82828e+04 1.27436e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74872e+03 -2.49226e+02 -3.81632e+04 3.62201e+04 6.61931e+03 Total Energy Temperature Pressure (bar) 4.28394e+04 3.03530e+02 -2.48261e+02 Step Time Lambda 3200 6.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.69512e+02 1.63460e+02 6.82828e+04 1.27399e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82361e+03 -2.49226e+02 -3.80747e+04 3.63894e+04 6.50555e+03 Total Energy Temperature Pressure (bar) 4.28950e+04 2.98313e+02 -4.58784e+01 Step Time Lambda 3300 6.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88788e+02 1.44366e+02 6.82828e+04 1.25933e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83083e+03 -2.49226e+02 -3.81377e+04 3.63191e+04 6.60458e+03 Total Energy Temperature Pressure (bar) 4.29237e+04 3.02854e+02 -5.57647e+02 Step Time Lambda 3400 6.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.76995e+02 1.54835e+02 6.82828e+04 1.28574e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85251e+03 -2.49226e+02 -3.81759e+04 3.63278e+04 6.53008e+03 Total Energy Temperature Pressure (bar) 4.28579e+04 2.99438e+02 2.06765e+02 Step Time Lambda 3500 7.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79737e+02 1.66866e+02 6.82828e+04 1.26333e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79304e+03 -2.49226e+02 -3.82149e+04 3.62216e+04 6.55539e+03 Total Energy Temperature Pressure (bar) 4.27770e+04 3.00598e+02 -4.44329e+02 Step Time Lambda 3600 7.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86840e+02 1.59320e+02 6.82828e+04 1.27395e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83845e+03 -2.49226e+02 -3.82425e+04 3.62496e+04 6.56474e+03 Total Energy Temperature Pressure (bar) 4.28144e+04 3.01027e+02 -2.85628e+02 Step Time Lambda 3700 7.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04799e+02 1.62465e+02 6.82828e+04 1.24941e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67664e+03 -2.49226e+02 -3.81531e+04 3.61738e+04 6.60293e+03 Total Energy Temperature Pressure (bar) 4.27767e+04 3.02778e+02 -9.88387e+02 Step Time Lambda 3800 7.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04323e+02 1.74532e+02 6.82828e+04 1.27561e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86212e+03 -2.49226e+02 -3.83589e+04 3.61912e+04 6.67231e+03 Total Energy Temperature Pressure (bar) 4.28636e+04 3.05960e+02 -3.96740e+02 Step Time Lambda 3900 7.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.72965e+02 1.74087e+02 6.82828e+04 1.28886e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.10398e+03 -2.49226e+02 -3.87551e+04 3.60183e+04 6.69344e+03 Total Energy Temperature Pressure (bar) 4.27117e+04 3.06929e+02 5.31002e+02 Step Time Lambda 4000 8.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96977e+02 1.48957e+02 6.82828e+04 1.25296e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97183e+03 -2.49226e+02 -3.85421e+04 3.60622e+04 6.64447e+03 Total Energy Temperature Pressure (bar) 4.27067e+04 3.04683e+02 -6.44838e+02 Step Time Lambda 4100 8.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89695e+02 1.63582e+02 6.82828e+04 1.26631e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76987e+03 -2.49226e+02 -3.84369e+04 3.59861e+04 6.64215e+03 Total Energy Temperature Pressure (bar) 4.26282e+04 3.04577e+02 -7.05098e+02 Step Time Lambda 4200 8.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04978e+02 1.70128e+02 6.82828e+04 1.25272e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87024e+03 -2.49226e+02 -3.84548e+04 3.60768e+04 6.58338e+03 Total Energy Temperature Pressure (bar) 4.26602e+04 3.01882e+02 -8.17333e+02 Step Time Lambda 4300 8.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02993e+02 1.60217e+02 6.82828e+04 1.24509e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01241e+03 -2.49226e+02 -3.86984e+04 3.59558e+04 6.66799e+03 Total Energy Temperature Pressure (bar) 4.26238e+04 3.05762e+02 -7.60114e+02 Step Time Lambda 4400 8.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02438e+02 1.67693e+02 6.82828e+04 1.24421e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.09104e+03 -2.49226e+02 -3.88317e+04 3.59072e+04 6.68210e+03 Total Energy Temperature Pressure (bar) 4.25893e+04 3.06409e+02 -5.23227e+02 Step Time Lambda 4500 9.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19017e+02 1.60589e+02 6.82828e+04 1.25315e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05981e+03 -2.49226e+02 -3.86772e+04 3.60489e+04 6.63046e+03 Total Energy Temperature Pressure (bar) 4.26793e+04 3.04041e+02 -2.75804e+02 Step Time Lambda 4600 9.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19032e+02 1.70300e+02 6.82828e+04 1.26013e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.43101e+03 -2.49226e+02 -3.80629e+04 3.60512e+04 6.60670e+03 Total Energy Temperature Pressure (bar) 4.26579e+04 3.02951e+02 -1.36148e+03 Step Time Lambda 4700 9.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20396e+02 1.82597e+02 6.82828e+04 1.25718e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67976e+03 -2.49226e+02 -3.82895e+04 3.60840e+04 6.61394e+03 Total Energy Temperature Pressure (bar) 4.26979e+04 3.03284e+02 -1.20713e+03 Step Time Lambda 4800 9.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12252e+02 1.83043e+02 6.82828e+04 1.25846e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86021e+03 -2.49226e+02 -3.84234e+04 3.61241e+04 6.54166e+03 Total Energy Temperature Pressure (bar) 4.26658e+04 2.99969e+02 -8.50620e+02 Step Time Lambda 4900 9.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96924e+02 1.92720e+02 6.82828e+04 1.28159e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61011e+03 -2.49226e+02 -3.80951e+04 3.62198e+04 6.53544e+03 Total Energy Temperature Pressure (bar) 4.27552e+04 2.99684e+02 -8.54915e+02 Step Time Lambda 5000 10.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.84357e+02 1.65707e+02 6.82828e+04 1.26914e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82959e+03 -2.49226e+02 -3.84854e+04 3.59970e+04 6.71305e+03 Total Energy Temperature Pressure (bar) 4.27100e+04 3.07828e+02 -5.28911e+02 Step Time Lambda 5100 10.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.83510e+02 1.94957e+02 6.82828e+04 1.29461e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65639e+03 -2.49226e+02 -3.82350e+04 3.61280e+04 6.49994e+03 Total Energy Temperature Pressure (bar) 4.26279e+04 2.98056e+02 -3.66261e+02 Step Time Lambda 5200 10.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03097e+02 1.67005e+02 6.82828e+04 1.26784e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71215e+03 -2.49226e+02 -3.82156e+04 3.61680e+04 6.51187e+03 Total Energy Temperature Pressure (bar) 4.26799e+04 2.98603e+02 -7.58732e+02 Step Time Lambda 5300 10.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89346e+02 1.63449e+02 6.82828e+04 1.26677e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.56189e+03 -2.49226e+02 -3.82079e+04 3.60071e+04 6.63767e+03 Total Energy Temperature Pressure (bar) 4.26448e+04 3.04371e+02 -9.52811e+02 Step Time Lambda 5400 10.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95209e+02 1.74923e+02 6.82828e+04 1.27682e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87195e+03 -2.49226e+02 -3.83894e+04 3.61631e+04 6.59186e+03 Total Energy Temperature Pressure (bar) 4.27549e+04 3.02271e+02 -1.63825e+02 Step Time Lambda 5500 11.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.81934e+02 1.84202e+02 6.82828e+04 1.29405e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59022e+03 -2.49226e+02 -3.82469e+04 3.60370e+04 6.66455e+03 Total Energy Temperature Pressure (bar) 4.27016e+04 3.05604e+02 -4.71462e+02 Step Time Lambda 5600 11.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.81327e+02 1.71634e+02 6.82828e+04 1.27744e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71316e+03 -2.49226e+02 -3.81941e+04 3.61830e+04 6.50698e+03 Total Energy Temperature Pressure (bar) 4.26900e+04 2.98379e+02 -3.55878e+02 Step Time Lambda 5700 11.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19088e+02 1.57964e+02 6.82828e+04 1.26005e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98805e+03 -2.49226e+02 -3.85238e+04 3.61349e+04 6.52443e+03 Total Energy Temperature Pressure (bar) 4.26593e+04 2.99179e+02 -3.07105e+02 Step Time Lambda 5800 11.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.38494e+02 1.70660e+02 6.82828e+04 1.23184e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75551e+03 -2.49226e+02 -3.81023e+04 3.63278e+04 6.47157e+03 Total Energy Temperature Pressure (bar) 4.27993e+04 2.96755e+02 -1.19713e+03 Step Time Lambda 5900 11.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25195e+02 1.84901e+02 6.82828e+04 1.24160e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66183e+03 -2.49226e+02 -3.80188e+04 3.63282e+04 6.54985e+03 Total Energy Temperature Pressure (bar) 4.28781e+04 3.00344e+02 -1.18098e+03 Step Time Lambda 6000 12.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30189e+02 1.76091e+02 6.82828e+04 1.24866e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74760e+03 -2.49226e+02 -3.81432e+04 3.62929e+04 6.58419e+03 Total Energy Temperature Pressure (bar) 4.28771e+04 3.01919e+02 -1.10426e+03 Step Time Lambda 6100 12.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90588e+02 1.79970e+02 6.82828e+04 1.26606e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84194e+03 -2.49226e+02 -3.82207e+04 3.62914e+04 6.54517e+03 Total Energy Temperature Pressure (bar) 4.28366e+04 3.00130e+02 -4.65552e+02 Step Time Lambda 6200 12.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.81825e+02 1.87953e+02 6.82828e+04 1.30107e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76196e+03 -2.49226e+02 -3.82402e+04 3.62261e+04 6.62667e+03 Total Energy Temperature Pressure (bar) 4.28528e+04 3.03867e+02 -1.22990e+02 Step Time Lambda 6300 12.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21207e+02 1.79236e+02 6.82828e+04 1.24840e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.36966e+03 -2.49226e+02 -3.77180e+04 3.63341e+04 6.56533e+03 Total Energy Temperature Pressure (bar) 4.28994e+04 3.01054e+02 -1.51279e+03 Step Time Lambda 6400 12.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.82464e+02 1.73838e+02 6.82828e+04 1.28141e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84818e+03 -2.49226e+02 -3.83555e+04 3.61639e+04 6.68975e+03 Total Energy Temperature Pressure (bar) 4.28537e+04 3.06760e+02 3.73538e+01 Step Time Lambda 6500 13.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02610e+02 1.51248e+02 6.82828e+04 1.26077e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85961e+03 -2.49226e+02 -3.81735e+04 3.63342e+04 6.52313e+03 Total Energy Temperature Pressure (bar) 4.28574e+04 2.99119e+02 -3.50286e+02 Step Time Lambda 6600 13.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88127e+02 1.58941e+02 6.82828e+04 1.27510e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69838e+03 -2.49226e+02 -3.81401e+04 3.62140e+04 6.72067e+03 Total Energy Temperature Pressure (bar) 4.29347e+04 3.08177e+02 -2.82896e+02 Step Time Lambda 6700 13.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04486e+02 1.79661e+02 6.82828e+04 1.27753e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.53326e+03 -2.49226e+02 -3.79790e+04 3.62495e+04 6.63669e+03 Total Energy Temperature Pressure (bar) 4.28862e+04 3.04326e+02 -9.53234e+02 Step Time Lambda 6800 13.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.84812e+02 1.76594e+02 6.82828e+04 1.30763e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87796e+03 -2.49226e+02 -3.82919e+04 3.62887e+04 6.57704e+03 Total Energy Temperature Pressure (bar) 4.28657e+04 3.01591e+02 5.27385e+02 Step Time Lambda 6900 13.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18309e+02 1.80667e+02 6.82828e+04 1.25734e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79499e+03 -2.49226e+02 -3.82441e+04 3.62407e+04 6.61671e+03 Total Energy Temperature Pressure (bar) 4.28574e+04 3.03410e+02 -8.18559e+02 Step Time Lambda 7000 14.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97133e+02 1.64312e+02 6.82828e+04 1.29498e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81905e+03 -2.49226e+02 -3.81968e+04 3.63122e+04 6.48280e+03 Total Energy Temperature Pressure (bar) 4.27950e+04 2.97270e+02 -4.38659e+01 Step Time Lambda 7100 14.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05785e+02 1.79843e+02 6.82828e+04 1.25525e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97333e+03 -2.49226e+02 -3.84443e+04 3.62034e+04 6.61457e+03 Total Energy Temperature Pressure (bar) 4.28180e+04 3.03312e+02 -3.35972e+02 Step Time Lambda 7200 14.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24681e+02 1.62501e+02 6.82828e+04 1.24063e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74914e+03 -2.49226e+02 -3.83811e+04 3.60294e+04 6.77435e+03 Total Energy Temperature Pressure (bar) 4.28037e+04 3.10639e+02 -1.19265e+03 Step Time Lambda 7300 14.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99327e+02 1.67841e+02 6.82828e+04 1.28113e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.33769e+03 -2.49226e+02 -3.77293e+04 3.62903e+04 6.55376e+03 Total Energy Temperature Pressure (bar) 4.28440e+04 3.00524e+02 -1.13287e+03 Step Time Lambda 7400 14.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06415e+02 1.75127e+02 6.82828e+04 1.25709e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78907e+03 -2.49226e+02 -3.80772e+04 3.63840e+04 6.42235e+03 Total Energy Temperature Pressure (bar) 4.28064e+04 2.94498e+02 -3.46332e+02 Step Time Lambda 7500 15.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11107e+02 1.65214e+02 6.82828e+04 1.26177e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.46667e+03 -2.49226e+02 -3.79725e+04 3.61658e+04 6.58983e+03 Total Energy Temperature Pressure (bar) 4.27556e+04 3.02178e+02 -1.16228e+03 Step Time Lambda 7600 15.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86647e+02 1.70102e+02 6.82828e+04 1.26882e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79897e+03 -2.49226e+02 -3.83516e+04 3.61065e+04 6.65201e+03 Total Energy Temperature Pressure (bar) 4.27585e+04 3.05029e+02 -4.00449e+02 Step Time Lambda 7700 15.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12054e+02 1.57517e+02 6.82828e+04 1.24436e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73028e+03 -2.49226e+02 -3.81272e+04 3.62506e+04 6.58330e+03 Total Energy Temperature Pressure (bar) 4.28339e+04 3.01879e+02 -9.22187e+02 Step Time Lambda 7800 15.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93975e+02 1.93065e+02 6.82828e+04 1.26161e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83055e+03 -2.49226e+02 -3.82429e+04 3.62699e+04 6.53054e+03 Total Energy Temperature Pressure (bar) 4.28004e+04 2.99459e+02 -3.29340e+02 Step Time Lambda 7900 15.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02697e+02 1.68308e+02 6.82828e+04 1.25943e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01100e+03 -2.49226e+02 -3.86145e+04 3.60605e+04 6.65137e+03 Total Energy Temperature Pressure (bar) 4.27119e+04 3.05000e+02 -4.41300e+02 Step Time Lambda 8000 16.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90386e+02 1.76993e+02 6.82828e+04 1.29709e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70961e+03 -2.49226e+02 -3.82684e+04 3.61392e+04 6.52323e+03 Total Energy Temperature Pressure (bar) 4.26625e+04 2.99124e+02 -2.34500e+02 Step Time Lambda 8100 16.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89280e+02 1.86249e+02 6.82828e+04 1.28385e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.44377e+03 -2.49226e+02 -3.78698e+04 3.62669e+04 6.51218e+03 Total Energy Temperature Pressure (bar) 4.27791e+04 2.98617e+02 -7.73767e+02 Step Time Lambda 8200 16.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12686e+02 1.97406e+02 6.82828e+04 1.25866e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96912e+03 -2.49226e+02 -3.83919e+04 3.62795e+04 6.53950e+03 Total Energy Temperature Pressure (bar) 4.28190e+04 2.99870e+02 -2.49710e+02 Step Time Lambda 8300 16.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89274e+02 1.85511e+02 6.82828e+04 1.28818e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87290e+03 -2.49226e+02 -3.83967e+04 3.61727e+04 6.67804e+03 Total Energy Temperature Pressure (bar) 4.28508e+04 3.06223e+02 -2.34280e+02 Step Time Lambda 8400 16.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12495e+02 1.91462e+02 6.82828e+04 1.24649e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87485e+03 -2.49226e+02 -3.83403e+04 3.62186e+04 6.50829e+03 Total Energy Temperature Pressure (bar) 4.27269e+04 2.98439e+02 -7.72984e+02 Step Time Lambda 8500 17.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26172e+02 1.62669e+02 6.82828e+04 1.25689e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75959e+03 -2.49226e+02 -3.84683e+04 3.59706e+04 6.68482e+03 Total Energy Temperature Pressure (bar) 4.26554e+04 3.06534e+02 -1.09840e+03 Step Time Lambda 8600 17.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86965e+02 1.95503e+02 6.82828e+04 1.29495e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.04656e+03 -2.49226e+02 -3.85024e+04 3.62551e+04 6.51021e+03 Total Energy Temperature Pressure (bar) 4.27653e+04 2.98527e+02 5.72460e+02 Step Time Lambda 8700 17.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09652e+02 1.62675e+02 6.82828e+04 1.27117e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.14014e+03 -2.49226e+02 -3.87864e+04 3.60308e+04 6.57053e+03 Total Energy Temperature Pressure (bar) 4.26013e+04 3.01293e+02 1.64218e+02 Step Time Lambda 8800 17.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05067e+02 1.72733e+02 6.82828e+04 1.28421e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.53867e+03 -2.49226e+02 -3.81458e+04 3.60885e+04 6.58044e+03 Total Energy Temperature Pressure (bar) 4.26689e+04 3.01747e+02 -7.93471e+02 Step Time Lambda 8900 17.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89271e+02 1.94975e+02 6.82828e+04 1.28028e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81985e+03 -2.49226e+02 -3.83663e+04 3.61516e+04 6.57989e+03 Total Energy Temperature Pressure (bar) 4.27315e+04 3.01722e+02 -1.30390e+02 Step Time Lambda 9000 18.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79591e+02 1.85883e+02 6.82828e+04 1.29303e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97837e+03 -2.49226e+02 -3.86549e+04 3.60155e+04 6.67168e+03 Total Energy Temperature Pressure (bar) 4.26872e+04 3.05931e+02 2.78358e+02 Step Time Lambda 9100 18.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.66452e+02 1.78066e+02 6.82828e+04 1.31991e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68359e+03 -2.49226e+02 -3.83015e+04 3.60800e+04 6.68259e+03 Total Energy Temperature Pressure (bar) 4.27626e+04 3.06431e+02 2.49687e+02 Step Time Lambda 9200 18.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.61138e+02 1.89846e+02 6.82828e+04 1.30373e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85712e+03 -2.49226e+02 -3.84187e+04 3.61267e+04 6.60932e+03 Total Energy Temperature Pressure (bar) 4.27360e+04 3.03071e+02 4.51529e+02 Step Time Lambda 9300 18.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.74036e+02 1.67966e+02 6.82828e+04 1.29796e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78813e+03 -2.49226e+02 -3.85064e+04 3.59553e+04 6.80221e+03 Total Energy Temperature Pressure (bar) 4.27575e+04 3.11917e+02 1.99739e+02 Step Time Lambda 9400 18.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17598e+02 1.66049e+02 6.82828e+04 1.25088e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78273e+03 -2.49226e+02 -3.82756e+04 3.61752e+04 6.54490e+03 Total Energy Temperature Pressure (bar) 4.27201e+04 3.00117e+02 -6.88519e+02 Step Time Lambda 9500 19.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08243e+02 1.80922e+02 6.82828e+04 1.27781e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92488e+03 -2.49226e+02 -3.85771e+04 3.60483e+04 6.72368e+03 Total Energy Temperature Pressure (bar) 4.27720e+04 3.08316e+02 -5.13508e+02 Step Time Lambda 9600 19.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19726e+02 1.78665e+02 6.82828e+04 1.24539e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.54475e+03 -2.49226e+02 -3.81448e+04 3.60773e+04 6.68816e+03 Total Energy Temperature Pressure (bar) 4.27655e+04 3.06687e+02 -1.36366e+03 Step Time Lambda 9700 19.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07104e+02 1.66835e+02 6.82828e+04 1.27927e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81864e+03 -2.49226e+02 -3.83001e+04 3.62053e+04 6.61342e+03 Total Energy Temperature Pressure (bar) 4.28187e+04 3.03260e+02 -4.36864e+02 Step Time Lambda 9800 19.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21764e+02 1.79471e+02 6.82828e+04 1.26427e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59071e+03 -2.49226e+02 -3.81987e+04 3.60910e+04 6.71186e+03 Total Energy Temperature Pressure (bar) 4.28029e+04 3.07773e+02 -1.07936e+03 Step Time Lambda 9900 19.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.39389e+02 1.76183e+02 6.82828e+04 1.23258e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96755e+03 -2.49226e+02 -3.83980e+04 3.62512e+04 6.50368e+03 Total Energy Temperature Pressure (bar) 4.27549e+04 2.98227e+02 -8.67836e+02 Step Time Lambda 10000 20.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14039e+02 2.00399e+02 6.82828e+04 1.26751e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.45998e+03 -2.49226e+02 -3.79772e+04 3.61983e+04 6.59469e+03 Total Energy Temperature Pressure (bar) 4.27930e+04 3.02401e+02 -1.34986e+03 Step Time Lambda 10100 20.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12515e+02 1.66414e+02 6.82828e+04 1.25760e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87625e+03 -2.49226e+02 -3.83336e+04 3.62128e+04 6.64294e+03 Total Energy Temperature Pressure (bar) 4.28557e+04 3.04613e+02 -5.47041e+02 Step Time Lambda 10200 20.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21430e+02 1.81219e+02 6.82828e+04 1.25230e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64936e+03 -2.49226e+02 -3.81957e+04 3.61422e+04 6.64312e+03 Total Energy Temperature Pressure (bar) 4.27853e+04 3.04621e+02 -1.21151e+03 Step Time Lambda 10300 20.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44546e+02 1.85787e+02 6.82828e+04 1.26306e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94010e+03 -2.49226e+02 -3.84221e+04 3.62450e+04 6.50789e+03 Total Energy Temperature Pressure (bar) 4.27529e+04 2.98420e+02 -4.27320e+02 Step Time Lambda 10400 20.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.46524e+02 1.70473e+02 6.82828e+04 1.23288e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.52615e+03 -2.49226e+02 -3.78533e+04 3.63563e+04 6.47404e+03 Total Energy Temperature Pressure (bar) 4.28303e+04 2.96868e+02 -1.66219e+03 Step Time Lambda 10500 21.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26665e+02 1.65547e+02 6.82828e+04 1.26509e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89201e+03 -2.49226e+02 -3.84877e+04 3.60952e+04 6.72254e+03 Total Energy Temperature Pressure (bar) 4.28177e+04 3.08263e+02 -3.71914e+02 Step Time Lambda 10600 21.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18596e+02 1.98066e+02 6.82828e+04 1.24933e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95559e+03 -2.49226e+02 -3.85452e+04 3.61099e+04 6.61908e+03 Total Energy Temperature Pressure (bar) 4.27290e+04 3.03519e+02 -7.35324e+02 Step Time Lambda 10700 21.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06075e+02 1.68258e+02 6.82828e+04 1.26813e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62077e+03 -2.49226e+02 -3.81611e+04 3.61357e+04 6.59879e+03 Total Energy Temperature Pressure (bar) 4.27345e+04 3.02588e+02 -1.01412e+03 Step Time Lambda 10800 21.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49608e+02 1.74642e+02 6.82828e+04 1.22398e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70961e+03 -2.49226e+02 -3.83779e+04 3.60135e+04 6.65453e+03 Total Energy Temperature Pressure (bar) 4.26680e+04 3.05145e+02 -1.78537e+03 Step Time Lambda 10900 21.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97542e+02 1.85676e+02 6.82828e+04 1.27179e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66621e+03 -2.49226e+02 -3.83333e+04 3.60214e+04 6.56730e+03 Total Energy Temperature Pressure (bar) 4.25887e+04 3.01144e+02 -8.00591e+02 Step Time Lambda 11000 22.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11134e+02 1.67379e+02 6.82828e+04 1.26905e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96229e+03 -2.49226e+02 -3.86464e+04 3.59970e+04 6.62888e+03 Total Energy Temperature Pressure (bar) 4.26259e+04 3.03968e+02 -1.29683e+02 Step Time Lambda 11100 22.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08670e+02 1.64493e+02 6.82828e+04 1.26712e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.11874e+03 -2.49226e+02 -3.86479e+04 3.61446e+04 6.52500e+03 Total Energy Temperature Pressure (bar) 4.26696e+04 2.99205e+02 5.12804e+01 Step Time Lambda 11200 22.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99438e+02 1.99921e+02 6.82828e+04 1.27183e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61372e+03 -2.49226e+02 -3.81863e+04 3.61322e+04 6.55584e+03 Total Energy Temperature Pressure (bar) 4.26880e+04 3.00619e+02 -1.02305e+03 Step Time Lambda 11300 22.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28850e+02 1.73765e+02 6.82828e+04 1.26820e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.09066e+03 -2.49226e+02 -3.87701e+04 3.60249e+04 6.56977e+03 Total Energy Temperature Pressure (bar) 4.25947e+04 3.01258e+02 2.69788e+01 Step Time Lambda 11400 22.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88021e+02 1.67343e+02 6.82828e+04 1.28840e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72977e+03 -2.49226e+02 -3.83962e+04 3.60109e+04 6.58316e+03 Total Energy Temperature Pressure (bar) 4.25941e+04 3.01872e+02 -4.09681e+02 Step Time Lambda 11500 23.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98234e+02 1.77890e+02 6.82828e+04 1.29123e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67233e+03 -2.49226e+02 -3.83168e+04 3.60565e+04 6.56218e+03 Total Energy Temperature Pressure (bar) 4.26187e+04 3.00910e+02 -4.73063e+02 Step Time Lambda 11600 23.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93575e+02 1.92448e+02 6.82828e+04 1.28562e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90081e+03 -2.49226e+02 -3.84281e+04 3.61779e+04 6.49641e+03 Total Energy Temperature Pressure (bar) 4.26743e+04 2.97894e+02 8.87437e+01 Step Time Lambda 11700 23.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.81321e+02 1.74131e+02 6.82828e+04 1.28401e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91647e+03 -2.49226e+02 -3.86073e+04 3.59822e+04 6.74566e+03 Total Energy Temperature Pressure (bar) 4.27278e+04 3.09323e+02 -1.69545e+02 Step Time Lambda 11800 23.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09612e+02 1.82386e+02 6.82828e+04 1.27258e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.06749e+03 -2.49226e+02 -3.85805e+04 3.61851e+04 6.49797e+03 Total Energy Temperature Pressure (bar) 4.26831e+04 2.97965e+02 3.70471e+02 Step Time Lambda 11900 23.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20548e+02 1.77364e+02 6.82828e+04 1.27298e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.13843e+03 -2.49226e+02 -3.88850e+04 3.59579e+04 6.71558e+03 Total Energy Temperature Pressure (bar) 4.26735e+04 3.07944e+02 2.45528e+01 Step Time Lambda 12000 24.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24298e+02 1.87689e+02 6.82828e+04 1.25629e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05803e+03 -2.49226e+02 -3.88645e+04 3.58954e+04 6.68859e+03 Total Energy Temperature Pressure (bar) 4.25840e+04 3.06706e+02 -3.63483e+02 Step Time Lambda 12100 24.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00377e+02 1.74639e+02 6.82828e+04 1.27674e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85774e+03 -2.49226e+02 -3.85201e+04 3.60229e+04 6.53061e+03 Total Energy Temperature Pressure (bar) 4.25536e+04 2.99462e+02 -4.98801e+02 Step Time Lambda 12200 24.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06686e+02 1.82079e+02 6.82828e+04 1.26653e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81185e+03 -2.49226e+02 -3.87337e+04 3.57670e+04 6.77577e+03 Total Energy Temperature Pressure (bar) 4.25427e+04 3.10704e+02 -6.94060e+02 Step Time Lambda 12300 24.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19089e+02 1.80014e+02 6.82828e+04 1.28097e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74074e+03 -2.49226e+02 -3.84904e+04 3.59639e+04 6.60387e+03 Total Energy Temperature Pressure (bar) 4.25678e+04 3.02821e+02 -4.03809e+02 Step Time Lambda 12400 24.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91834e+02 1.83865e+02 6.82828e+04 1.27370e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90582e+03 -2.49226e+02 -3.82180e+04 3.63708e+04 6.34314e+03 Total Energy Temperature Pressure (bar) 4.27139e+04 2.90866e+02 -1.69542e+02 Step Time Lambda 12500 25.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00683e+02 1.86725e+02 6.82828e+04 1.28023e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.49813e+03 -2.49226e+02 -3.81668e+04 3.60325e+04 6.52256e+03 Total Energy Temperature Pressure (bar) 4.25551e+04 2.99093e+02 -1.13811e+03 Step Time Lambda 12600 25.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23576e+02 1.59896e+02 6.82828e+04 1.26768e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81042e+03 -2.49226e+02 -3.83713e+04 3.61238e+04 6.54672e+03 Total Energy Temperature Pressure (bar) 4.26705e+04 3.00201e+02 -7.02559e+02 Step Time Lambda 12700 25.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11180e+02 1.68128e+02 6.82828e+04 1.26008e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.15874e+03 -2.49226e+02 -3.86669e+04 3.61648e+04 6.52730e+03 Total Energy Temperature Pressure (bar) 4.26921e+04 2.99311e+02 2.47527e+02 Step Time Lambda 12800 25.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24575e+02 1.77414e+02 6.82828e+04 1.25626e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67853e+03 -2.49226e+02 -3.83827e+04 3.59876e+04 6.56593e+03 Total Energy Temperature Pressure (bar) 4.25535e+04 3.01082e+02 -8.34853e+02 Step Time Lambda 12900 25.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01010e+02 1.78850e+02 6.82828e+04 1.27254e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60278e+03 -2.49226e+02 -3.81979e+04 3.60909e+04 6.54021e+03 Total Energy Temperature Pressure (bar) 4.26311e+04 2.99903e+02 -6.36162e+02 Step Time Lambda 13000 26.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99993e+02 1.82139e+02 6.82828e+04 1.28063e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.54108e+03 -2.49226e+02 -3.79195e+04 3.63179e+04 6.53830e+03 Total Energy Temperature Pressure (bar) 4.28562e+04 2.99815e+02 -7.01089e+02 Step Time Lambda 13100 26.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07717e+02 1.91879e+02 6.82828e+04 1.28066e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89489e+03 -2.49226e+02 -3.84989e+04 3.61098e+04 6.64026e+03 Total Energy Temperature Pressure (bar) 4.27500e+04 3.04490e+02 -8.59584e+01 Step Time Lambda 13200 26.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96490e+02 1.98867e+02 6.82828e+04 1.29250e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62524e+03 -2.49226e+02 -3.81442e+04 3.62024e+04 6.55087e+03 Total Energy Temperature Pressure (bar) 4.27533e+04 3.00391e+02 -4.69318e+02 Step Time Lambda 13300 26.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14668e+02 1.93266e+02 6.82828e+04 1.27912e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.04320e+03 -2.49226e+02 -3.85538e+04 3.62100e+04 6.51470e+03 Total Energy Temperature Pressure (bar) 4.27247e+04 2.98733e+02 2.18990e+02 Step Time Lambda 13400 26.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97203e+02 1.85528e+02 6.82828e+04 1.31195e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95909e+03 -2.49226e+02 -3.83033e+04 3.63840e+04 6.42113e+03 Total Energy Temperature Pressure (bar) 4.28051e+04 2.94442e+02 6.43742e+02 Step Time Lambda 13500 27.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18726e+02 1.86375e+02 6.82828e+04 1.27883e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80765e+03 -2.49226e+02 -3.83005e+04 3.62246e+04 6.64269e+03 Total Energy Temperature Pressure (bar) 4.28673e+04 3.04602e+02 -1.96382e+02 Step Time Lambda 13600 27.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.45865e+02 1.83855e+02 6.82828e+04 1.26206e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77306e+03 -2.49226e+02 -3.82792e+04 3.62192e+04 6.60038e+03 Total Energy Temperature Pressure (bar) 4.28196e+04 3.02662e+02 -8.37861e+02 Step Time Lambda 13700 27.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.41180e+02 1.81539e+02 6.82828e+04 1.23817e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93197e+03 -2.49226e+02 -3.85913e+04 3.60351e+04 6.69033e+03 Total Energy Temperature Pressure (bar) 4.27254e+04 3.06786e+02 -9.06216e+02 Step Time Lambda 13800 27.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.94394e+02 2.10609e+02 6.82828e+04 1.30214e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72116e+03 -2.49226e+02 -3.82153e+04 3.62466e+04 6.51322e+03 Total Energy Temperature Pressure (bar) 4.27598e+04 2.98665e+02 -3.25271e+02 Step Time Lambda 13900 27.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20414e+02 2.04047e+02 6.82828e+04 1.27184e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71589e+03 -2.49226e+02 -3.81869e+04 3.62588e+04 6.46775e+03 Total Energy Temperature Pressure (bar) 4.27266e+04 2.96580e+02 -6.42600e+02 Step Time Lambda 14000 28.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98273e+02 1.90822e+02 6.82828e+04 1.29283e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.09181e+03 -2.49226e+02 -3.86694e+04 3.61379e+04 6.56697e+03 Total Energy Temperature Pressure (bar) 4.27049e+04 3.01130e+02 5.54915e+02 Step Time Lambda 14100 28.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34577e+02 2.02440e+02 6.82828e+04 1.26693e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85976e+03 -2.49226e+02 -3.86135e+04 3.59838e+04 6.71179e+03 Total Energy Temperature Pressure (bar) 4.26956e+04 3.07770e+02 -7.15961e+02 Step Time Lambda 14200 28.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34911e+02 1.89162e+02 6.82828e+04 1.25055e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81366e+03 -2.49226e+02 -3.82348e+04 3.62870e+04 6.48441e+03 Total Energy Temperature Pressure (bar) 4.27715e+04 2.97344e+02 -7.60483e+02 Step Time Lambda 14300 28.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14417e+02 2.02062e+02 6.82828e+04 1.25553e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98021e+03 -2.49226e+02 -3.83685e+04 3.63172e+04 6.51074e+03 Total Energy Temperature Pressure (bar) 4.28280e+04 2.98551e+02 -2.62972e+02 Step Time Lambda 14400 28.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.73155e+02 1.76467e+02 6.82828e+04 1.27305e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.41068e+03 -2.49226e+02 -3.78887e+04 3.61782e+04 6.65223e+03 Total Energy Temperature Pressure (bar) 4.28304e+04 3.05039e+02 -8.16234e+02 Step Time Lambda 14500 29.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.87095e+02 1.91595e+02 6.82828e+04 1.28233e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92691e+03 -2.49226e+02 -3.83986e+04 3.62229e+04 6.53383e+03 Total Energy Temperature Pressure (bar) 4.27567e+04 2.99610e+02 -1.10697e+02 Step Time Lambda 14600 29.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.94083e+02 1.95142e+02 6.82828e+04 1.29242e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90650e+03 -2.49226e+02 -3.84776e+04 3.61441e+04 6.62678e+03 Total Energy Temperature Pressure (bar) 4.27709e+04 3.03872e+02 -4.20037e+01 Step Time Lambda 14700 29.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.78770e+02 1.65514e+02 6.82828e+04 1.28400e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07184e+03 -2.49226e+02 -3.87997e+04 3.59340e+04 6.75342e+03 Total Energy Temperature Pressure (bar) 4.26874e+04 3.09679e+02 3.88662e+02 Step Time Lambda 14800 29.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.87651e+02 1.71292e+02 6.82828e+04 1.28732e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.15188e+03 -2.49226e+02 -3.91153e+04 3.57164e+04 6.71875e+03 Total Energy Temperature Pressure (bar) 4.24352e+04 3.08090e+02 3.19858e+02 Step Time Lambda 14900 29.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.65621e+02 1.89555e+02 6.82828e+04 1.30878e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79165e+03 -2.49226e+02 -3.83929e+04 3.60963e+04 6.40849e+03 Total Energy Temperature Pressure (bar) 4.25048e+04 2.93862e+02 4.24714e+02 Step Time Lambda 15000 30.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09509e+02 1.79754e+02 6.82828e+04 1.27450e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70215e+03 -2.49226e+02 -3.84520e+04 3.59474e+04 6.59728e+03 Total Energy Temperature Pressure (bar) 4.25447e+04 3.02519e+02 -8.84512e+02 Step Time Lambda 15100 30.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79153e+02 1.60099e+02 6.82828e+04 1.30445e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63395e+03 -2.49226e+02 -3.82941e+04 3.60171e+04 6.53655e+03 Total Energy Temperature Pressure (bar) 4.25537e+04 2.99735e+02 -6.04922e+01 Step Time Lambda 15200 30.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97849e+02 1.59046e+02 6.82828e+04 1.27092e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96310e+03 -2.49226e+02 -3.85448e+04 3.60796e+04 6.52599e+03 Total Energy Temperature Pressure (bar) 4.26056e+04 2.99250e+02 -2.09464e+02 Step Time Lambda 15300 30.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13190e+02 1.76940e+02 6.82828e+04 1.27744e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72539e+03 -2.49226e+02 -3.83925e+04 3.60340e+04 6.58811e+03 Total Energy Temperature Pressure (bar) 4.26221e+04 3.02099e+02 -7.73458e+02 Step Time Lambda 15400 30.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.64564e+02 1.73122e+02 6.82828e+04 1.29686e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01062e+03 -2.49226e+02 -3.86496e+04 3.60291e+04 6.59722e+03 Total Energy Temperature Pressure (bar) 4.26263e+04 3.02517e+02 4.24456e+02 Step Time Lambda 15500 31.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29897e+02 2.01499e+02 6.82828e+04 1.24567e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75836e+03 -2.49226e+02 -3.81712e+04 3.62978e+04 6.44988e+03 Total Energy Temperature Pressure (bar) 4.27477e+04 2.95761e+02 -1.06301e+03 Step Time Lambda 15600 31.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86317e+02 1.75776e+02 6.82828e+04 1.28830e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.44541e+03 -2.49226e+02 -3.79104e+04 3.62190e+04 6.58491e+03 Total Energy Temperature Pressure (bar) 4.28039e+04 3.01952e+02 -5.43276e+02 Step Time Lambda 15700 31.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17888e+02 1.72720e+02 6.82828e+04 1.25088e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59119e+03 -2.49226e+02 -3.81673e+04 3.60989e+04 6.71461e+03 Total Energy Temperature Pressure (bar) 4.28135e+04 3.07900e+02 -1.18494e+03 Step Time Lambda 15800 31.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.68653e+02 2.04571e+02 6.82828e+04 1.29610e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79745e+03 -2.49226e+02 -3.82831e+04 3.62172e+04 6.51926e+03 Total Energy Temperature Pressure (bar) 4.27365e+04 2.98942e+02 2.69637e+01 Step Time Lambda 15900 31.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05345e+02 1.85127e+02 6.82828e+04 1.26879e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.13856e+03 -2.49226e+02 -3.88050e+04 3.60264e+04 6.67417e+03 Total Energy Temperature Pressure (bar) 4.27006e+04 3.06045e+02 1.58779e+02 Step Time Lambda 16000 32.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96725e+02 1.72491e+02 6.82828e+04 1.28753e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97497e+03 -2.49226e+02 -3.83859e+04 3.62794e+04 6.39347e+03 Total Energy Temperature Pressure (bar) 4.26728e+04 2.93174e+02 3.85297e+02 Step Time Lambda 16100 32.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.71183e+02 1.79904e+02 6.82828e+04 1.30171e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03283e+03 -2.49226e+02 -3.86812e+04 3.60380e+04 6.57801e+03 Total Energy Temperature Pressure (bar) 4.26160e+04 3.01636e+02 7.49209e+02 Step Time Lambda 16200 32.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25061e+02 1.68412e+02 6.82828e+04 1.25813e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68440e+03 -2.49226e+02 -3.83983e+04 3.59713e+04 6.69566e+03 Total Energy Temperature Pressure (bar) 4.26669e+04 3.07030e+02 -1.11170e+03 Step Time Lambda 16300 32.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.70463e+02 1.75181e+02 6.82828e+04 1.28795e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07513e+03 -2.49226e+02 -3.86680e+04 3.60743e+04 6.48973e+03 Total Energy Temperature Pressure (bar) 4.25640e+04 2.97588e+02 5.84752e+02 Step Time Lambda 16400 32.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99216e+02 1.63504e+02 6.82828e+04 1.27011e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69685e+03 -2.49226e+02 -3.85345e+04 3.58287e+04 6.72977e+03 Total Energy Temperature Pressure (bar) 4.25585e+04 3.08595e+02 -8.52319e+02 Step Time Lambda 16500 33.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19915e+02 1.74904e+02 6.82828e+04 1.24630e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80463e+03 -2.49226e+02 -3.84471e+04 3.60322e+04 6.62092e+03 Total Energy Temperature Pressure (bar) 4.26531e+04 3.03603e+02 -1.05155e+03 Step Time Lambda 16600 33.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29896e+02 1.65271e+02 6.82828e+04 1.24608e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.12182e+03 -2.49226e+02 -3.87040e+04 3.60926e+04 6.51984e+03 Total Energy Temperature Pressure (bar) 4.26124e+04 2.98968e+02 -2.88806e+02 Step Time Lambda 16700 33.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42329e+02 1.60315e+02 6.82828e+04 1.21556e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.12689e+03 -2.49226e+02 -3.88485e+04 3.59301e+04 6.58410e+03 Total Energy Temperature Pressure (bar) 4.25142e+04 3.01915e+02 -8.95006e+02 Step Time Lambda 16800 33.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96844e+02 1.83494e+02 6.82828e+04 1.26559e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.00665e+03 -2.49226e+02 -3.86907e+04 3.59954e+04 6.54700e+03 Total Energy Temperature Pressure (bar) 4.25424e+04 3.00214e+02 -8.24755e+01 Step Time Lambda 16900 33.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23367e+02 1.84617e+02 6.82828e+04 1.24465e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81235e+03 -2.49226e+02 -3.86105e+04 3.58880e+04 6.62806e+03 Total Energy Temperature Pressure (bar) 4.25161e+04 3.03931e+02 -1.18424e+03 Step Time Lambda 17000 34.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21891e+02 1.98067e+02 6.82828e+04 1.24915e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86976e+03 -2.49226e+02 -3.86874e+04 3.58850e+04 6.60810e+03 Total Energy Temperature Pressure (bar) 4.24931e+04 3.03015e+02 -1.03417e+03 Step Time Lambda 17100 34.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06766e+02 1.74327e+02 6.82828e+04 1.26590e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87787e+03 -2.49226e+02 -3.85712e+04 3.59872e+04 6.54063e+03 Total Energy Temperature Pressure (bar) 4.25279e+04 2.99922e+02 -5.97491e+02 Step Time Lambda 17200 34.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97618e+02 1.72553e+02 6.82828e+04 1.26591e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89725e+03 -2.49226e+02 -3.84869e+04 3.60800e+04 6.50662e+03 Total Energy Temperature Pressure (bar) 4.25866e+04 2.98362e+02 -5.63629e+02 Step Time Lambda 17300 34.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86618e+02 1.82483e+02 6.82828e+04 1.30314e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05650e+03 -2.49226e+02 -3.87696e+04 3.59926e+04 6.64051e+03 Total Energy Temperature Pressure (bar) 4.26332e+04 3.04502e+02 2.51217e+02 Step Time Lambda 17400 34.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14094e+02 1.80649e+02 6.82828e+04 1.27204e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.12012e+03 -2.49226e+02 -3.88709e+04 3.59496e+04 6.61958e+03 Total Energy Temperature Pressure (bar) 4.25692e+04 3.03542e+02 -1.37080e+02 Step Time Lambda 17500 35.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.92539e+02 1.81077e+02 6.82828e+04 1.30492e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.00591e+03 -2.49226e+02 -3.83919e+04 3.63261e+04 6.32091e+03 Total Energy Temperature Pressure (bar) 4.26470e+04 2.89846e+02 4.90686e+02 Step Time Lambda 17600 35.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95400e+02 1.71547e+02 6.82828e+04 1.27534e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66582e+03 -2.49226e+02 -3.81374e+04 3.62042e+04 6.47655e+03 Total Energy Temperature Pressure (bar) 4.26808e+04 2.96983e+02 -4.89546e+02 Step Time Lambda 17700 35.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22272e+02 1.85982e+02 6.82828e+04 1.26445e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.53435e+03 -2.49226e+02 -3.79948e+04 3.62458e+04 6.43424e+03 Total Energy Temperature Pressure (bar) 4.26800e+04 2.95043e+02 -1.37766e+03 Step Time Lambda 17800 35.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23046e+02 1.91774e+02 6.82828e+04 1.26035e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.57854e+03 -2.49226e+02 -3.81410e+04 3.61463e+04 6.71493e+03 Total Energy Temperature Pressure (bar) 4.28612e+04 3.07914e+02 -1.31000e+03 Step Time Lambda 17900 35.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02921e+02 1.81950e+02 6.82828e+04 1.27074e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.00878e+03 -2.49226e+02 -3.86298e+04 3.60681e+04 6.66175e+03 Total Energy Temperature Pressure (bar) 4.27299e+04 3.05476e+02 -1.69454e+02 Step Time Lambda 18000 36.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88685e+02 1.87013e+02 6.82828e+04 1.29931e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79255e+03 -2.49226e+02 -3.84814e+04 3.60197e+04 6.63271e+03 Total Energy Temperature Pressure (bar) 4.26524e+04 3.04144e+02 2.53323e+01 Step Time Lambda 18100 36.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88601e+02 1.75943e+02 6.82828e+04 1.29658e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77818e+03 -2.49226e+02 -3.83185e+04 3.61544e+04 6.56843e+03 Total Energy Temperature Pressure (bar) 4.27228e+04 3.01197e+02 8.68579e+01 Step Time Lambda 18200 36.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.35033e+02 1.90012e+02 6.82828e+04 1.23981e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78220e+03 -2.49226e+02 -3.82861e+04 3.61945e+04 6.54750e+03 Total Energy Temperature Pressure (bar) 4.27420e+04 3.00237e+02 -1.13558e+03 Step Time Lambda 18300 36.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.47141e+02 1.70869e+02 6.82828e+04 1.24369e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91616e+03 -2.49226e+02 -3.83820e+04 3.62294e+04 6.56171e+03 Total Energy Temperature Pressure (bar) 4.27911e+04 3.00888e+02 -7.99090e+02 Step Time Lambda 18400 36.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20686e+02 1.79537e+02 6.82828e+04 1.26743e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62622e+03 -2.49226e+02 -3.81212e+04 3.62063e+04 6.60285e+03 Total Energy Temperature Pressure (bar) 4.28091e+04 3.02775e+02 -7.70520e+02 Step Time Lambda 18500 37.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97354e+02 1.77995e+02 6.82828e+04 1.26762e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.48609e+03 -2.49226e+02 -3.77557e+04 3.64069e+04 6.56698e+03 Total Energy Temperature Pressure (bar) 4.29739e+04 3.01130e+02 -9.93823e+02 Step Time Lambda 18600 37.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.92543e+02 1.67479e+02 6.82828e+04 1.29160e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92601e+03 -2.49226e+02 -3.82343e+04 3.63769e+04 6.61079e+03 Total Energy Temperature Pressure (bar) 4.29877e+04 3.03139e+02 4.10508e+02 Step Time Lambda 18700 37.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00358e+02 1.95267e+02 6.82828e+04 1.28205e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74197e+03 -2.49226e+02 -3.81472e+04 3.63059e+04 6.62784e+03 Total Energy Temperature Pressure (bar) 4.29338e+04 3.03921e+02 -5.07987e+02 Step Time Lambda 18800 37.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90799e+02 1.89586e+02 6.82828e+04 1.28107e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.44543e+03 -2.49226e+02 -3.77466e+04 3.63938e+04 6.49961e+03 Total Energy Temperature Pressure (bar) 4.28935e+04 2.98041e+02 -6.36453e+02 Step Time Lambda 18900 37.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98881e+02 1.89500e+02 6.82828e+04 1.28613e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07340e+03 -2.49226e+02 -3.84898e+04 3.62917e+04 6.64876e+03 Total Energy Temperature Pressure (bar) 4.29405e+04 3.04880e+02 4.00393e+02 Step Time Lambda 19000 38.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99977e+02 1.79773e+02 6.82828e+04 1.27172e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69735e+03 -2.49226e+02 -3.79139e+04 3.64684e+04 6.40196e+03 Total Energy Temperature Pressure (bar) 4.28704e+04 2.93563e+02 -4.22812e+02 Step Time Lambda 19100 38.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90053e+02 1.89238e+02 6.82828e+04 1.29142e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81015e+03 -2.49226e+02 -3.81970e+04 3.63174e+04 6.55213e+03 Total Energy Temperature Pressure (bar) 4.28695e+04 3.00449e+02 -1.45822e+02 Step Time Lambda 19200 38.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93664e+02 1.83604e+02 6.82828e+04 1.30578e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84701e+03 -2.49226e+02 -3.81551e+04 3.64085e+04 6.46236e+03 Total Energy Temperature Pressure (bar) 4.28709e+04 2.96333e+02 2.33019e+02 Step Time Lambda 19300 38.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05010e+02 1.92373e+02 6.82828e+04 1.26993e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60242e+03 -2.49226e+02 -3.80818e+04 3.62215e+04 6.67079e+03 Total Energy Temperature Pressure (bar) 4.28923e+04 3.05890e+02 -8.38381e+02 Step Time Lambda 19400 38.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.68357e+02 1.94153e+02 6.82828e+04 1.31056e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69522e+03 -2.49226e+02 -3.80151e+04 3.63867e+04 6.54529e+03 Total Energy Temperature Pressure (bar) 4.29320e+04 3.00135e+02 1.81819e+02 Step Time Lambda 19500 39.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98082e+02 1.81295e+02 6.82828e+04 1.29659e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.41557e+03 -2.49226e+02 -3.77197e+04 3.64054e+04 6.60173e+03 Total Energy Temperature Pressure (bar) 4.30071e+04 3.02723e+02 -8.34647e+02 Step Time Lambda 19600 39.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17364e+02 1.90755e+02 6.82828e+04 1.27816e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69741e+03 -2.49226e+02 -3.79082e+04 3.65091e+04 6.55806e+03 Total Energy Temperature Pressure (bar) 4.30671e+04 3.00721e+02 -3.28587e+02 Step Time Lambda 19700 39.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02544e+02 2.03629e+02 6.82828e+04 1.28510e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.45343e+03 -2.49226e+02 -3.78134e+04 3.63649e+04 6.58840e+03 Total Energy Temperature Pressure (bar) 4.29533e+04 3.02112e+02 -6.26273e+02 Step Time Lambda 19800 39.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13841e+02 2.10128e+02 6.82828e+04 1.27196e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61170e+03 -2.49226e+02 -3.78582e+04 3.64830e+04 6.51364e+03 Total Energy Temperature Pressure (bar) 4.29966e+04 2.98684e+02 -7.24501e+02 Step Time Lambda 19900 39.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17300e+02 2.02743e+02 6.82828e+04 1.26771e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90693e+03 -2.49226e+02 -3.81236e+04 3.65047e+04 6.48668e+03 Total Energy Temperature Pressure (bar) 4.29914e+04 2.97448e+02 -1.36411e+02 Step Time Lambda 20000 40.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31720e+02 2.08714e+02 6.82828e+04 1.26281e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95639e+03 -2.49226e+02 -3.84202e+04 3.62730e+04 6.58211e+03 Total Energy Temperature Pressure (bar) 4.28551e+04 3.01824e+02 -5.31452e+02 Step Time Lambda 20100 40.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37745e+02 2.21940e+02 6.82828e+04 1.26669e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88442e+03 -2.49226e+02 -3.84480e+04 3.61964e+04 6.56971e+03 Total Energy Temperature Pressure (bar) 4.27661e+04 3.01255e+02 -7.37075e+02 Step Time Lambda 20200 40.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23955e+02 2.00472e+02 6.82828e+04 1.25171e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88746e+03 -2.49226e+02 -3.84072e+04 3.61899e+04 6.58575e+03 Total Energy Temperature Pressure (bar) 4.27757e+04 3.01991e+02 -6.26159e+02 Step Time Lambda 20300 40.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.81971e+02 1.99410e+02 6.82828e+04 1.29169e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63990e+03 -2.49226e+02 -3.80898e+04 3.62568e+04 6.49587e+03 Total Energy Temperature Pressure (bar) 4.27526e+04 2.97869e+02 -2.69732e+02 Step Time Lambda 20400 40.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97388e+02 2.11092e+02 6.82828e+04 1.28088e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95070e+03 -2.49226e+02 -3.84151e+04 3.62586e+04 6.60447e+03 Total Energy Temperature Pressure (bar) 4.28630e+04 3.02849e+02 1.52569e+02 Step Time Lambda 20500 41.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89157e+02 1.74840e+02 6.82828e+04 1.30847e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63680e+03 -2.49226e+02 -3.81433e+04 3.61996e+04 6.66062e+03 Total Energy Temperature Pressure (bar) 4.28602e+04 3.05424e+02 -9.92715e+00 Step Time Lambda 20600 41.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99825e+02 2.01628e+02 6.82828e+04 1.27964e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82920e+03 -2.49226e+02 -3.85484e+04 3.59955e+04 6.72313e+03 Total Energy Temperature Pressure (bar) 4.27186e+04 3.08290e+02 -5.74555e+02 Step Time Lambda 20700 41.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21584e+02 1.92177e+02 6.82828e+04 1.27472e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80988e+03 -2.49226e+02 -3.83511e+04 3.61809e+04 6.56290e+03 Total Energy Temperature Pressure (bar) 4.27438e+04 3.00943e+02 -7.04121e+02 Step Time Lambda 20800 41.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.84617e+02 1.89281e+02 6.82828e+04 1.31548e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.21396e+03 -2.49226e+02 -3.88830e+04 3.60539e+04 6.67419e+03 Total Energy Temperature Pressure (bar) 4.27281e+04 3.06046e+02 9.53855e+02 Step Time Lambda 20900 41.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04657e+02 1.81580e+02 6.82828e+04 1.27831e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91835e+03 -2.49226e+02 -3.84869e+04 3.61295e+04 6.59425e+03 Total Energy Temperature Pressure (bar) 4.27238e+04 3.02381e+02 -6.21931e+01 Step Time Lambda 21000 42.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97889e+02 1.80735e+02 6.82828e+04 1.27745e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97258e+03 -2.49226e+02 -3.85565e+04 3.61057e+04 6.63887e+03 Total Energy Temperature Pressure (bar) 4.27445e+04 3.04426e+02 -2.97220e+01 Step Time Lambda 21100 42.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01290e+02 2.02186e+02 6.82828e+04 1.28872e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85907e+03 -2.49226e+02 -3.85036e+04 3.60813e+04 6.67117e+03 Total Energy Temperature Pressure (bar) 4.27524e+04 3.05908e+02 -1.75218e+02 Step Time Lambda 21200 42.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17576e+02 1.85920e+02 6.82828e+04 1.26899e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89075e+03 -2.49226e+02 -3.85859e+04 3.60109e+04 6.61424e+03 Total Energy Temperature Pressure (bar) 4.26252e+04 3.03297e+02 -5.85016e+02 Step Time Lambda 21300 42.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97602e+02 1.94787e+02 6.82828e+04 1.27996e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01934e+03 -2.49226e+02 -3.87345e+04 3.59908e+04 6.63689e+03 Total Energy Temperature Pressure (bar) 4.26277e+04 3.04336e+02 -1.01327e+02 Step Time Lambda 21400 42.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21261e+02 1.96656e+02 6.82828e+04 1.27834e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.20121e+03 -2.49226e+02 -3.88395e+04 3.60915e+04 6.49672e+03 Total Energy Temperature Pressure (bar) 4.25882e+04 2.97908e+02 1.40895e+01 Step Time Lambda 21500 43.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09391e+02 1.80733e+02 6.82828e+04 1.26852e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80838e+03 -2.49226e+02 -3.85376e+04 3.59630e+04 6.54933e+03 Total Energy Temperature Pressure (bar) 4.25123e+04 3.00321e+02 -5.13564e+02 Step Time Lambda 21600 43.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90391e+02 1.89960e+02 6.82828e+04 1.29392e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86382e+03 -2.49226e+02 -3.86066e+04 3.59651e+04 6.60767e+03 Total Energy Temperature Pressure (bar) 4.25727e+04 3.02996e+02 7.48987e+01 Step Time Lambda 21700 43.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04711e+02 1.85743e+02 6.82828e+04 1.28162e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79217e+03 -2.49226e+02 -3.83877e+04 3.61101e+04 6.50802e+03 Total Energy Temperature Pressure (bar) 4.26181e+04 2.98427e+02 -5.74995e+02 Step Time Lambda 21800 43.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96168e+02 1.87832e+02 6.82828e+04 1.29203e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73899e+03 -2.49226e+02 -3.84393e+04 3.60093e+04 6.54819e+03 Total Energy Temperature Pressure (bar) 4.25575e+04 3.00268e+02 -3.08282e+02 Step Time Lambda 21900 43.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99626e+02 1.72476e+02 6.82828e+04 1.29100e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90722e+03 -2.49226e+02 -3.83377e+04 3.62662e+04 6.44719e+03 Total Energy Temperature Pressure (bar) 4.27134e+04 2.95637e+02 2.49384e+02 Step Time Lambda 22000 44.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91811e+02 1.90854e+02 6.82828e+04 1.27470e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65504e+03 -2.49226e+02 -3.82220e+04 3.61239e+04 6.68978e+03 Total Energy Temperature Pressure (bar) 4.28137e+04 3.06761e+02 -7.24543e+02 Step Time Lambda 22100 44.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00762e+02 1.89344e+02 6.82828e+04 1.27359e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.19613e+03 -2.49226e+02 -3.88666e+04 3.60267e+04 6.61001e+03 Total Energy Temperature Pressure (bar) 4.26367e+04 3.03103e+02 3.30008e+02 Step Time Lambda 22200 44.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29368e+02 1.92685e+02 6.82828e+04 1.26534e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07588e+03 -2.49226e+02 -3.87088e+04 3.60880e+04 6.43054e+03 Total Energy Temperature Pressure (bar) 4.25185e+04 2.94873e+02 -2.00608e+02 Step Time Lambda 22300 44.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06154e+02 2.01070e+02 6.82828e+04 1.28678e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97147e+03 -2.49226e+02 -3.86755e+04 3.60235e+04 6.52344e+03 Total Energy Temperature Pressure (bar) 4.25470e+04 2.99134e+02 -1.32679e+02 Step Time Lambda 22400 44.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.46086e+02 2.10826e+02 6.82828e+04 1.25877e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.16745e+03 -2.49226e+02 -3.89753e+04 3.59414e+04 6.53726e+03 Total Energy Temperature Pressure (bar) 4.24786e+04 2.99767e+02 -4.15107e+02 Step Time Lambda 22500 45.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40870e+02 1.79444e+02 6.82828e+04 1.24499e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.12592e+03 -2.49226e+02 -3.86509e+04 3.61739e+04 6.35902e+03 Total Energy Temperature Pressure (bar) 4.25329e+04 2.91594e+02 -3.97600e+02 Step Time Lambda 22600 45.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32228e+02 1.86778e+02 6.82828e+04 1.27357e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82177e+03 -2.49226e+02 -3.87431e+04 3.58048e+04 6.70272e+03 Total Energy Temperature Pressure (bar) 4.25075e+04 3.07354e+02 -7.37194e+02 Step Time Lambda 22700 45.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98665e+02 1.90343e+02 6.82828e+04 1.27549e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.56538e+03 -2.49226e+02 -3.82391e+04 3.60243e+04 6.51486e+03 Total Energy Temperature Pressure (bar) 4.25392e+04 2.98740e+02 -9.48105e+02 Step Time Lambda 22800 45.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15792e+02 1.87904e+02 6.82828e+04 1.26433e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83237e+03 -2.49226e+02 -3.86375e+04 3.58965e+04 6.60489e+03 Total Energy Temperature Pressure (bar) 4.25014e+04 3.02868e+02 -7.95474e+02 Step Time Lambda 22900 45.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14309e+02 1.98715e+02 6.82828e+04 1.27150e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67397e+03 -2.49226e+02 -3.83453e+04 3.60468e+04 6.42769e+03 Total Energy Temperature Pressure (bar) 4.24745e+04 2.94743e+02 -8.55477e+02 Step Time Lambda 23000 46.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18425e+02 1.85137e+02 6.82828e+04 1.26709e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81443e+03 -2.49226e+02 -3.85250e+04 3.59937e+04 6.58764e+03 Total Energy Temperature Pressure (bar) 4.25813e+04 3.02077e+02 -7.75932e+02 Step Time Lambda 23100 46.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31559e+02 1.96499e+02 6.82828e+04 1.25689e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71590e+03 -2.49226e+02 -3.82082e+04 3.62262e+04 6.48855e+03 Total Energy Temperature Pressure (bar) 4.27148e+04 2.97533e+02 -8.39672e+02 Step Time Lambda 23200 46.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14960e+02 1.80537e+02 6.82828e+04 1.29320e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68521e+03 -2.49226e+02 -3.83912e+04 3.60163e+04 6.66325e+03 Total Energy Temperature Pressure (bar) 4.26795e+04 3.05545e+02 -6.10987e+02 Step Time Lambda 23300 46.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21250e+02 1.94861e+02 6.82828e+04 1.26561e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70193e+03 -2.49226e+02 -3.82927e+04 3.61245e+04 6.60443e+03 Total Energy Temperature Pressure (bar) 4.27289e+04 3.02847e+02 -9.48868e+02 Step Time Lambda 23400 46.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03480e+02 1.86700e+02 6.82828e+04 1.29078e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93468e+03 -2.49226e+02 -3.86564e+04 3.59928e+04 6.73580e+03 Total Energy Temperature Pressure (bar) 4.27286e+04 3.08871e+02 3.24247e+01 Step Time Lambda 23500 47.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34043e+02 2.00197e+02 6.82828e+04 1.25518e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98218e+03 -2.49226e+02 -3.85849e+04 3.61203e+04 6.56175e+03 Total Energy Temperature Pressure (bar) 4.26820e+04 3.00890e+02 -4.10171e+02 Step Time Lambda 23600 47.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.38880e+02 1.87353e+02 6.82828e+04 1.25624e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89892e+03 -2.49226e+02 -3.87472e+04 3.58678e+04 6.73674e+03 Total Energy Temperature Pressure (bar) 4.26045e+04 3.08915e+02 -9.70600e+02 Step Time Lambda 23700 47.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.78618e+02 1.99600e+02 6.82828e+04 1.22433e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89191e+03 -2.49226e+02 -3.84603e+04 3.61677e+04 6.56844e+03 Total Energy Temperature Pressure (bar) 4.27361e+04 3.01197e+02 -1.51808e+03 Step Time Lambda 23800 47.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11017e+02 2.04389e+02 6.82828e+04 1.25687e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.08555e+03 -2.49226e+02 -3.88819e+04 3.59095e+04 6.65745e+03 Total Energy Temperature Pressure (bar) 4.25669e+04 3.05278e+02 -3.18178e+02 Step Time Lambda 23900 47.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02779e+02 1.97307e+02 6.82828e+04 1.29580e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76539e+03 -2.49226e+02 -3.84750e+04 3.60198e+04 6.50896e+03 Total Energy Temperature Pressure (bar) 4.25288e+04 2.98470e+02 -2.04719e+02 Step Time Lambda 24000 48.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14422e+02 1.94604e+02 6.82828e+04 1.26698e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.11088e+03 -2.49226e+02 -3.88524e+04 3.59680e+04 6.63639e+03 Total Energy Temperature Pressure (bar) 4.26044e+04 3.04313e+02 -1.85827e+02 Step Time Lambda 24100 48.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31724e+02 1.71615e+02 6.82828e+04 1.27758e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67484e+03 -2.49226e+02 -3.82545e+04 3.61348e+04 6.46557e+03 Total Energy Temperature Pressure (bar) 4.26004e+04 2.96480e+02 -6.26950e+02 Step Time Lambda 24200 48.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17208e+02 1.92818e+02 6.82828e+04 1.27495e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64687e+03 -2.49226e+02 -3.83410e+04 3.60244e+04 6.64427e+03 Total Energy Temperature Pressure (bar) 4.26686e+04 3.04674e+02 -8.57329e+02 Step Time Lambda 24300 48.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.87190e+02 2.02739e+02 6.82828e+04 1.29821e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.04647e+03 -2.49226e+02 -3.88432e+04 3.59250e+04 6.69850e+03 Total Energy Temperature Pressure (bar) 4.26235e+04 3.07161e+02 2.85144e+02 Step Time Lambda 24400 48.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97361e+02 1.98184e+02 6.82828e+04 1.28913e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86295e+03 -2.49226e+02 -3.84734e+04 3.61078e+04 6.56615e+03 Total Energy Temperature Pressure (bar) 4.26740e+04 3.01092e+02 -2.14906e+02 Step Time Lambda 24500 49.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03218e+02 1.77094e+02 6.82828e+04 1.30100e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.13645e+03 -2.49226e+02 -3.88976e+04 3.59538e+04 6.67936e+03 Total Energy Temperature Pressure (bar) 4.26331e+04 3.06283e+02 3.67018e+02 Step Time Lambda 24600 49.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18885e+02 1.89784e+02 6.82828e+04 1.26807e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89549e+03 -2.49226e+02 -3.86802e+04 3.59255e+04 6.63685e+03 Total Energy Temperature Pressure (bar) 4.25624e+04 3.04334e+02 -5.52991e+02 Step Time Lambda 24700 49.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14302e+02 1.74502e+02 6.82828e+04 1.24780e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72672e+03 -2.49226e+02 -3.84475e+04 3.59494e+04 6.64811e+03 Total Energy Temperature Pressure (bar) 4.25975e+04 3.04850e+02 -1.17274e+03 Step Time Lambda 24800 49.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05705e+02 2.09894e+02 6.82828e+04 1.26499e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.12228e+03 -2.49226e+02 -3.90009e+04 3.58355e+04 6.64731e+03 Total Energy Temperature Pressure (bar) 4.24828e+04 3.04813e+02 -2.98799e+02 Step Time Lambda 24900 49.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15014e+02 1.75887e+02 6.82828e+04 1.26786e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92960e+03 -2.49226e+02 -3.86106e+04 3.60113e+04 6.61219e+03 Total Energy Temperature Pressure (bar) 4.26235e+04 3.03203e+02 -3.02485e+02 Step Time Lambda 25000 50.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21423e+02 1.82355e+02 6.82828e+04 1.24446e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02647e+03 -2.49226e+02 -3.86087e+04 3.60996e+04 6.54236e+03 Total Energy Temperature Pressure (bar) 4.26419e+04 3.00001e+02 -5.64630e+02 Step Time Lambda 25100 50.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98171e+02 1.78484e+02 6.82828e+04 1.28807e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.46461e+03 -2.49226e+02 -3.82850e+04 3.58779e+04 6.64929e+03 Total Energy Temperature Pressure (bar) 4.25272e+04 3.04904e+02 -1.29747e+03 Step Time Lambda 25200 50.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36781e+02 2.01682e+02 6.82828e+04 1.26815e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69941e+03 -2.49226e+02 -3.84358e+04 3.60038e+04 6.62627e+03 Total Energy Temperature Pressure (bar) 4.26301e+04 3.03849e+02 -1.09391e+03 Step Time Lambda 25300 50.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12509e+02 1.88017e+02 6.82828e+04 1.28218e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94765e+03 -2.49226e+02 -3.84223e+04 3.62416e+04 6.45452e+03 Total Energy Temperature Pressure (bar) 4.26962e+04 2.95973e+02 5.54909e+01 Step Time Lambda 25400 50.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96707e+02 2.01916e+02 6.82828e+04 1.28792e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64447e+03 -2.49226e+02 -3.81883e+04 3.61763e+04 6.59895e+03 Total Energy Temperature Pressure (bar) 4.27752e+04 3.02596e+02 -3.92075e+02 Step Time Lambda 25500 51.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17626e+02 1.85194e+02 6.82828e+04 1.29963e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.06532e+03 -2.49226e+02 -3.87290e+04 3.60723e+04 6.68248e+03 Total Energy Temperature Pressure (bar) 4.27548e+04 3.06426e+02 2.28380e+02 Step Time Lambda 25600 51.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09856e+02 2.07896e+02 6.82828e+04 1.28180e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86438e+03 -2.49226e+02 -3.85249e+04 3.60725e+04 6.66376e+03 Total Energy Temperature Pressure (bar) 4.27363e+04 3.05568e+02 -3.27423e+02 Step Time Lambda 25700 51.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42875e+02 1.96528e+02 6.82828e+04 1.24379e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90352e+03 -2.49226e+02 -3.83171e+04 3.63032e+04 6.49865e+03 Total Energy Temperature Pressure (bar) 4.28018e+04 2.97997e+02 -8.74470e+02 Step Time Lambda 25800 51.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22924e+02 2.10319e+02 6.82828e+04 1.25455e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61439e+03 -2.49226e+02 -3.82400e+04 3.60957e+04 6.63176e+03 Total Energy Temperature Pressure (bar) 4.27275e+04 3.04100e+02 -1.45516e+03 Step Time Lambda 25900 51.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26545e+02 2.13430e+02 6.82828e+04 1.27544e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.17107e+03 -2.49226e+02 -3.87454e+04 3.61747e+04 6.52275e+03 Total Energy Temperature Pressure (bar) 4.26974e+04 2.99102e+02 1.56608e+02 Step Time Lambda 26000 52.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.59464e+02 1.88961e+02 6.82828e+04 1.24421e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92987e+03 -2.49226e+02 -3.88161e+04 3.58399e+04 6.69881e+03 Total Energy Temperature Pressure (bar) 4.25387e+04 3.07175e+02 -1.22280e+03 Step Time Lambda 26100 52.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25824e+02 1.78365e+02 6.82828e+04 1.27136e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88256e+03 -2.49226e+02 -3.85469e+04 3.60447e+04 6.42431e+03 Total Energy Temperature Pressure (bar) 4.24690e+04 2.94588e+02 -3.71096e+02 Step Time Lambda 26200 52.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.47031e+02 2.21094e+02 6.82828e+04 1.28744e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.48758e+03 -2.49226e+02 -3.79911e+04 3.62856e+04 6.40142e+03 Total Energy Temperature Pressure (bar) 4.26871e+04 2.93538e+02 -1.12091e+03 Step Time Lambda 26300 52.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.78641e+02 1.77067e+02 6.82828e+04 1.30532e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87289e+03 -2.49226e+02 -3.86067e+04 3.59608e+04 6.79234e+03 Total Energy Temperature Pressure (bar) 4.27531e+04 3.11464e+02 1.19253e+02 Step Time Lambda 26400 52.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99449e+02 1.90130e+02 6.82828e+04 1.30179e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97291e+03 -2.49226e+02 -3.83963e+04 3.63015e+04 6.46378e+03 Total Energy Temperature Pressure (bar) 4.27653e+04 2.96398e+02 6.03917e+02 Step Time Lambda 26500 53.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08388e+02 1.85175e+02 6.82828e+04 1.29091e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68295e+03 -2.49226e+02 -3.81459e+04 3.62551e+04 6.58550e+03 Total Energy Temperature Pressure (bar) 4.28406e+04 3.01979e+02 -3.75603e+02 Step Time Lambda 26600 53.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.60515e+02 2.12038e+02 6.82828e+04 1.26885e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73781e+03 -2.49226e+02 -3.81716e+04 3.63412e+04 6.46184e+03 Total Energy Temperature Pressure (bar) 4.28030e+04 2.96309e+02 -6.18290e+02 Step Time Lambda 26700 53.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06816e+02 1.78028e+02 6.82828e+04 1.29271e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93017e+03 -2.49226e+02 -3.85915e+04 3.60498e+04 6.62557e+03 Total Energy Temperature Pressure (bar) 4.26753e+04 3.03817e+02 5.33550e+01 Step Time Lambda 26800 53.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07251e+02 1.89811e+02 6.82828e+04 1.28849e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75024e+03 -2.49226e+02 -3.84467e+04 3.60226e+04 6.70639e+03 Total Energy Temperature Pressure (bar) 4.27290e+04 3.07523e+02 -1.74860e+02 Step Time Lambda 26900 53.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13712e+02 1.85442e+02 6.82828e+04 1.28428e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.52650e+03 -2.49226e+02 -3.81830e+04 3.60605e+04 6.59293e+03 Total Energy Temperature Pressure (bar) 4.26534e+04 3.02320e+02 -8.10609e+02 Step Time Lambda 27000 54.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33163e+02 2.11400e+02 6.82828e+04 1.26152e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81100e+03 -2.49226e+02 -3.87211e+04 3.58296e+04 6.71310e+03 Total Energy Temperature Pressure (bar) 4.25427e+04 3.07830e+02 -9.67443e+02 Step Time Lambda 27100 54.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34411e+02 1.68898e+02 6.82828e+04 1.24514e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.29241e+03 -2.49226e+02 -3.90841e+04 3.58904e+04 6.60710e+03 Total Energy Temperature Pressure (bar) 4.24975e+04 3.02970e+02 -2.06960e+02 Step Time Lambda 27200 54.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32711e+02 1.80411e+02 6.82828e+04 1.25382e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86916e+03 -2.49226e+02 -3.85912e+04 3.59785e+04 6.57365e+03 Total Energy Temperature Pressure (bar) 4.25521e+04 3.01436e+02 -1.10307e+03 Step Time Lambda 27300 54.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20618e+02 1.99568e+02 6.82828e+04 1.26246e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90606e+03 -2.49226e+02 -3.86028e+04 3.60195e+04 6.62659e+03 Total Energy Temperature Pressure (bar) 4.26461e+04 3.03864e+02 -5.34363e+02 Step Time Lambda 27400 54.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09989e+02 1.98072e+02 6.82828e+04 1.28514e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78176e+03 -2.49226e+02 -3.83477e+04 3.61608e+04 6.55120e+03 Total Energy Temperature Pressure (bar) 4.27120e+04 3.00406e+02 -4.37507e+02 Step Time Lambda 27500 55.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.87117e+02 1.88070e+02 6.82828e+04 1.30033e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63149e+03 -2.49226e+02 -3.82545e+04 3.60861e+04 6.64131e+03 Total Energy Temperature Pressure (bar) 4.27274e+04 3.04539e+02 -2.16405e+02 Step Time Lambda 27600 55.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88997e+02 1.79993e+02 6.82828e+04 1.30960e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78501e+03 -2.49226e+02 -3.85467e+04 3.59505e+04 6.84169e+03 Total Energy Temperature Pressure (bar) 4.27922e+04 3.13727e+02 1.00095e+02 Step Time Lambda 27700 55.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04224e+02 1.81409e+02 6.82828e+04 1.28784e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79073e+03 -2.49226e+02 -3.83576e+04 3.61401e+04 6.57511e+03 Total Energy Temperature Pressure (bar) 4.27152e+04 3.01503e+02 -3.68651e+02 Step Time Lambda 27800 55.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85924e+02 1.81459e+02 6.82828e+04 1.31379e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94054e+03 -2.49226e+02 -3.84816e+04 3.61736e+04 6.66195e+03 Total Energy Temperature Pressure (bar) 4.28356e+04 3.05485e+02 4.66435e+02 Step Time Lambda 27900 55.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.71461e+02 1.98865e+02 6.82828e+04 1.31593e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88603e+03 -2.49226e+02 -3.82576e+04 3.63483e+04 6.48502e+03 Total Energy Temperature Pressure (bar) 4.28333e+04 2.97372e+02 4.14549e+02 Step Time Lambda 28000 56.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90086e+02 1.61138e+02 6.82828e+04 1.29133e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07449e+03 -2.49226e+02 -3.83841e+04 3.63665e+04 6.46696e+03 Total Energy Temperature Pressure (bar) 4.28335e+04 2.96543e+02 8.95864e+02 Step Time Lambda 28100 56.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99495e+02 1.98207e+02 6.82828e+04 1.30461e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.04184e+03 -2.49226e+02 -3.85549e+04 3.62228e+04 6.64481e+03 Total Energy Temperature Pressure (bar) 4.28676e+04 3.04699e+02 7.34984e+02 Step Time Lambda 28200 56.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06977e+02 1.84411e+02 6.82828e+04 1.29129e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92042e+03 -2.49226e+02 -3.85047e+04 3.61320e+04 6.68016e+03 Total Energy Temperature Pressure (bar) 4.28121e+04 3.06320e+02 1.54555e+01 Step Time Lambda 28300 56.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10981e+02 1.60699e+02 6.82828e+04 1.28909e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88959e+03 -2.49226e+02 -3.84482e+04 3.61357e+04 6.51474e+03 Total Energy Temperature Pressure (bar) 4.26505e+04 2.98735e+02 3.47214e+02 Step Time Lambda 28400 56.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03314e+02 1.92322e+02 6.82828e+04 1.28558e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.28181e+03 -2.49226e+02 -3.91919e+04 3.58047e+04 6.81276e+03 Total Energy Temperature Pressure (bar) 4.26175e+04 3.12400e+02 2.78328e+02 Step Time Lambda 28500 57.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.87739e+02 1.85109e+02 6.82828e+04 1.28662e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.35220e+03 -2.49226e+02 -3.78025e+04 3.62427e+04 6.38827e+03 Total Energy Temperature Pressure (bar) 4.26310e+04 2.92935e+02 -1.19728e+03 Step Time Lambda 28600 57.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02143e+02 2.09114e+02 6.82828e+04 1.26308e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90810e+03 -2.49226e+02 -3.86505e+04 3.59655e+04 6.68390e+03 Total Energy Temperature Pressure (bar) 4.26494e+04 3.06491e+02 -4.36335e+02 Step Time Lambda 28700 57.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10532e+02 1.83228e+02 6.82828e+04 1.27862e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02618e+03 -2.49226e+02 -3.87531e+04 3.59790e+04 6.69917e+03 Total Energy Temperature Pressure (bar) 4.26781e+04 3.07192e+02 -3.16954e+02 Step Time Lambda 28800 57.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89410e+02 1.88505e+02 6.82828e+04 1.30021e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02125e+03 -2.49226e+02 -3.86103e+04 3.61226e+04 6.48636e+03 Total Energy Temperature Pressure (bar) 4.26090e+04 2.97433e+02 3.65132e+02 Step Time Lambda 28900 57.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01552e+02 1.83187e+02 6.82828e+04 1.28370e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65624e+03 -2.49226e+02 -3.84212e+04 3.59370e+04 6.65878e+03 Total Energy Temperature Pressure (bar) 4.25958e+04 3.05339e+02 -8.40477e+02 Step Time Lambda 29000 58.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.66313e+02 1.81793e+02 6.82828e+04 1.30021e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81336e+03 -2.49226e+02 -3.82671e+04 3.62281e+04 6.48249e+03 Total Energy Temperature Pressure (bar) 4.27106e+04 2.97256e+02 2.74098e+02 Step Time Lambda 29100 58.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08801e+02 1.92601e+02 6.82828e+04 1.26839e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.15450e+03 -2.49226e+02 -3.85225e+04 3.63353e+04 6.45275e+03 Total Energy Temperature Pressure (bar) 4.27881e+04 2.95892e+02 3.10153e+02 Step Time Lambda 29200 58.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91787e+02 1.72630e+02 6.82828e+04 1.29776e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.08820e+03 -2.49226e+02 -3.88686e+04 3.59153e+04 6.83125e+03 Total Energy Temperature Pressure (bar) 4.27466e+04 3.13248e+02 2.63392e+02 Step Time Lambda 29300 58.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.78700e+02 1.98690e+02 6.82828e+04 1.30596e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83024e+03 -2.49226e+02 -3.84667e+04 3.60804e+04 6.68595e+03 Total Energy Temperature Pressure (bar) 4.27664e+04 3.06585e+02 9.14791e+01 Step Time Lambda 29400 58.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93525e+02 1.96123e+02 6.82828e+04 1.29799e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68018e+03 -2.49226e+02 -3.81719e+04 3.62295e+04 6.52436e+03 Total Energy Temperature Pressure (bar) 4.27538e+04 2.99175e+02 -2.57654e+02 Step Time Lambda 29500 59.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91425e+02 2.07199e+02 6.82828e+04 1.30509e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89507e+03 -2.49226e+02 -3.82733e+04 3.63591e+04 6.39872e+03 Total Energy Temperature Pressure (bar) 4.27578e+04 2.93414e+02 2.46126e+02 Step Time Lambda 29600 59.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96196e+02 1.79339e+02 6.82828e+04 1.29161e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90899e+03 -2.49226e+02 -3.85637e+04 3.60460e+04 6.74209e+03 Total Energy Temperature Pressure (bar) 4.27881e+04 3.09160e+02 1.26040e+02 Step Time Lambda 29700 59.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90251e+02 1.76134e+02 6.82828e+04 1.29206e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80798e+03 -2.49226e+02 -3.83848e+04 3.61152e+04 6.63091e+03 Total Energy Temperature Pressure (bar) 4.27461e+04 3.04061e+02 4.02520e+01 Step Time Lambda 29800 59.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05397e+02 1.88863e+02 6.82828e+04 1.28852e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65239e+03 -2.49226e+02 -3.83140e+04 3.60547e+04 6.55228e+03 Total Energy Temperature Pressure (bar) 4.26070e+04 3.00456e+02 -8.90474e+02 Step Time Lambda 29900 59.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36443e+02 1.84206e+02 6.82828e+04 1.28760e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68616e+03 -2.49226e+02 -3.84236e+04 3.60044e+04 6.62170e+03 Total Energy Temperature Pressure (bar) 4.26261e+04 3.03639e+02 -7.78755e+02 Step Time Lambda 30000 60.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14718e+02 1.87348e+02 6.82828e+04 1.28511e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95342e+03 -2.49226e+02 -3.87326e+04 3.59416e+04 6.63356e+03 Total Energy Temperature Pressure (bar) 4.25751e+04 3.04183e+02 -1.75568e+02 Step Time Lambda 30100 60.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13674e+02 1.99246e+02 6.82828e+04 1.26728e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77315e+03 -2.49226e+02 -3.82381e+04 3.62488e+04 6.40512e+03 Total Energy Temperature Pressure (bar) 4.26539e+04 2.93708e+02 -5.35565e+02 Step Time Lambda 30200 60.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07719e+02 1.77626e+02 6.82828e+04 1.27406e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.48394e+03 -2.49226e+02 -3.78741e+04 3.63028e+04 6.46667e+03 Total Energy Temperature Pressure (bar) 4.27695e+04 2.96530e+02 -1.00677e+03 Step Time Lambda 30300 60.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49917e+02 1.88546e+02 6.82828e+04 1.23387e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99902e+03 -2.49226e+02 -3.86038e+04 3.61011e+04 6.63691e+03 Total Energy Temperature Pressure (bar) 4.27380e+04 3.04336e+02 -7.19755e+02 Step Time Lambda 30400 60.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44944e+02 1.80087e+02 6.82828e+04 1.25350e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.25344e+03 -2.49226e+02 -3.88888e+04 3.60768e+04 6.62630e+03 Total Energy Temperature Pressure (bar) 4.27031e+04 3.03850e+02 -1.45903e+02 Step Time Lambda 30500 61.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32822e+02 1.72206e+02 6.82828e+04 1.26261e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77526e+03 -2.49226e+02 -3.84845e+04 3.59920e+04 6.53841e+03 Total Energy Temperature Pressure (bar) 4.25304e+04 2.99820e+02 -9.01430e+02 Step Time Lambda 30600 61.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.51966e+02 1.86851e+02 6.82828e+04 1.24870e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.17578e+03 -2.49226e+02 -3.86597e+04 3.62372e+04 6.41360e+03 Total Energy Temperature Pressure (bar) 4.26508e+04 2.94097e+02 -2.13474e+02 Step Time Lambda 30700 61.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97670e+02 1.84948e+02 6.82828e+04 1.28574e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05660e+03 -2.49226e+02 -3.89785e+04 3.57800e+04 6.79574e+03 Total Energy Temperature Pressure (bar) 4.25757e+04 3.11620e+02 -1.31452e+01 Step Time Lambda 30800 61.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.57305e+02 1.92448e+02 6.82828e+04 1.23645e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94349e+03 -2.49226e+02 -3.86217e+04 3.60415e+04 6.51956e+03 Total Energy Temperature Pressure (bar) 4.25611e+04 2.98956e+02 -1.17931e+03 Step Time Lambda 30900 61.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28093e+02 1.89338e+02 6.82828e+04 1.25010e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68011e+03 -2.49226e+02 -3.84764e+04 3.59048e+04 6.70919e+03 Total Energy Temperature Pressure (bar) 4.26140e+04 3.07651e+02 -1.30136e+03 Step Time Lambda 31000 62.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33055e+02 1.88849e+02 6.82828e+04 1.26090e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.18341e+03 -2.49226e+02 -3.86859e+04 3.62138e+04 6.47508e+03 Total Energy Temperature Pressure (bar) 4.26889e+04 2.96916e+02 2.68929e+02 Step Time Lambda 31100 62.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26897e+02 1.81677e+02 6.82828e+04 1.27114e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.09972e+03 -2.49226e+02 -3.86927e+04 3.61203e+04 6.54893e+03 Total Energy Temperature Pressure (bar) 4.26692e+04 3.00302e+02 1.73248e+02 Step Time Lambda 31200 62.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10909e+02 1.82957e+02 6.82828e+04 1.27909e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83992e+03 -2.49226e+02 -3.86349e+04 3.59115e+04 6.70732e+03 Total Energy Temperature Pressure (bar) 4.26188e+04 3.07565e+02 -5.36220e+02 Step Time Lambda 31300 62.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25090e+02 2.03057e+02 6.82828e+04 1.29144e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65298e+03 -2.49226e+02 -3.84118e+04 3.59943e+04 6.63871e+03 Total Energy Temperature Pressure (bar) 4.26330e+04 3.04419e+02 -6.01176e+02 Step Time Lambda 31400 62.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98708e+02 1.96002e+02 6.82828e+04 1.31045e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59829e+03 -2.49226e+02 -3.82097e+04 3.61273e+04 6.52054e+03 Total Energy Temperature Pressure (bar) 4.26478e+04 2.99001e+02 -3.19550e+02 Step Time Lambda 31500 63.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91662e+02 1.92375e+02 6.82828e+04 1.30252e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80537e+03 -2.49226e+02 -3.82728e+04 3.62527e+04 6.53579e+03 Total Energy Temperature Pressure (bar) 4.27885e+04 2.99700e+02 -9.19882e+00 Step Time Lambda 31600 63.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29019e+02 1.93403e+02 6.82828e+04 1.27224e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69652e+03 -2.49226e+02 -3.81538e+04 3.62709e+04 6.56890e+03 Total Energy Temperature Pressure (bar) 4.28398e+04 3.01218e+02 -5.60473e+02 Step Time Lambda 31700 63.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93918e+02 1.99155e+02 6.82828e+04 1.30228e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85171e+03 -2.49226e+02 -3.82721e+04 3.63085e+04 6.52288e+03 Total Energy Temperature Pressure (bar) 4.28314e+04 2.99108e+02 1.11025e+02 Step Time Lambda 31800 63.60000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07963e+02 2.26303e+02 6.82828e+04 1.26539e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.47168e+03 -2.49226e+02 -3.78691e+04 3.63358e+04 6.60091e+03 Total Energy Temperature Pressure (bar) 4.29368e+04 3.02686e+02 -1.07540e+03 Step Time Lambda 31900 63.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.48526e+02 1.84958e+02 6.82828e+04 1.26851e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77660e+03 -2.49226e+02 -3.82636e+04 3.62485e+04 6.60676e+03 Total Energy Temperature Pressure (bar) 4.28553e+04 3.02954e+02 -9.73440e+02 Step Time Lambda 32000 64.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.41137e+02 1.98755e+02 6.82828e+04 1.26122e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70642e+03 -2.49226e+02 -3.80627e+04 3.63784e+04 6.54859e+03 Total Energy Temperature Pressure (bar) 4.29270e+04 3.00287e+02 -9.81652e+02 Step Time Lambda 32100 64.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.61816e+02 1.95983e+02 6.82828e+04 1.23865e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64964e+03 -2.49226e+02 -3.78858e+04 3.64938e+04 6.47820e+03 Total Energy Temperature Pressure (bar) 4.29720e+04 2.97059e+02 -1.24384e+03 Step Time Lambda 32200 64.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30079e+02 2.03486e+02 6.82828e+04 1.24502e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95458e+03 -2.49226e+02 -3.85103e+04 3.61564e+04 6.64469e+03 Total Energy Temperature Pressure (bar) 4.28011e+04 3.04693e+02 -5.80739e+02 Step Time Lambda 32300 64.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.46889e+02 1.99426e+02 6.82828e+04 1.25486e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64306e+03 -2.49226e+02 -3.83207e+04 3.60571e+04 6.65059e+03 Total Energy Temperature Pressure (bar) 4.27077e+04 3.04964e+02 -1.21629e+03 Step Time Lambda 32400 64.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28263e+02 2.14260e+02 6.82828e+04 1.26864e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.28774e+03 -2.49226e+02 -3.79327e+04 3.60998e+04 6.61494e+03 Total Energy Temperature Pressure (bar) 4.27147e+04 3.03329e+02 -1.65919e+03 Step Time Lambda 32500 65.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.73208e+02 2.09588e+02 6.82828e+04 1.23684e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82874e+03 -2.49226e+02 -3.85059e+04 3.60760e+04 6.63861e+03 Total Energy Temperature Pressure (bar) 4.27146e+04 3.04415e+02 -1.29327e+03 Step Time Lambda 32600 65.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30662e+02 2.13545e+02 6.82828e+04 1.26443e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72870e+03 -2.49226e+02 -3.83065e+04 3.61644e+04 6.57204e+03 Total Energy Temperature Pressure (bar) 4.27365e+04 3.01362e+02 -1.15577e+03 Step Time Lambda 32700 65.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.68407e+02 1.88758e+02 6.82828e+04 1.24137e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.13761e+03 -2.49226e+02 -3.87670e+04 3.61027e+04 6.66237e+03 Total Energy Temperature Pressure (bar) 4.27651e+04 3.05504e+02 -6.25825e+02 Step Time Lambda 32800 65.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98586e+02 1.88130e+02 6.82828e+04 1.29367e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81515e+03 -2.49226e+02 -3.85007e+04 3.60284e+04 6.68407e+03 Total Energy Temperature Pressure (bar) 4.27125e+04 3.06499e+02 -1.12246e+02 Step Time Lambda 32900 65.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03480e+02 1.94118e+02 6.82828e+04 1.29310e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.09271e+03 -2.49226e+02 -3.88956e+04 3.59213e+04 6.66129e+03 Total Energy Temperature Pressure (bar) 4.25826e+04 3.05455e+02 3.58331e+02 Step Time Lambda 33000 66.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10771e+02 1.86257e+02 6.82828e+04 1.29558e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90414e+03 -2.49226e+02 -3.86672e+04 3.59631e+04 6.53866e+03 Total Energy Temperature Pressure (bar) 4.25017e+04 2.99832e+02 -1.04329e+02 Step Time Lambda 33100 66.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88496e+02 1.75433e+02 6.82828e+04 1.31766e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68687e+03 -2.49226e+02 -3.87467e+04 3.56553e+04 6.88744e+03 Total Energy Temperature Pressure (bar) 4.25427e+04 3.15825e+02 -1.53313e+02 Step Time Lambda 33200 66.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99692e+02 1.82400e+02 6.82828e+04 1.27421e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63305e+03 -2.49226e+02 -3.83183e+04 3.60046e+04 6.51170e+03 Total Energy Temperature Pressure (bar) 4.25163e+04 2.98595e+02 -9.02129e+02 Step Time Lambda 33300 66.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27783e+02 1.96478e+02 6.82828e+04 1.28852e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77633e+03 -2.49226e+02 -3.86045e+04 3.59182e+04 6.74125e+03 Total Energy Temperature Pressure (bar) 4.26594e+04 3.09121e+02 -7.87000e+02 Step Time Lambda 33400 66.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14881e+02 2.05366e+02 6.82828e+04 1.29282e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88410e+03 -2.49226e+02 -3.85577e+04 3.60731e+04 6.51936e+03 Total Energy Temperature Pressure (bar) 4.25924e+04 2.98946e+02 -2.01700e+02 Step Time Lambda 33500 67.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03507e+02 1.97146e+02 6.82828e+04 1.31283e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02310e+03 -2.49226e+02 -3.85357e+04 3.62345e+04 6.39027e+03 Total Energy Temperature Pressure (bar) 4.26247e+04 2.93027e+02 7.48685e+02 Step Time Lambda 33600 67.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96309e+02 1.95940e+02 6.82828e+04 1.30367e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07061e+03 -2.49226e+02 -3.87200e+04 3.60801e+04 6.56094e+03 Total Energy Temperature Pressure (bar) 4.26410e+04 3.00853e+02 6.06461e+02 Step Time Lambda 33700 67.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23978e+02 1.95213e+02 6.82828e+04 1.30848e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.26970e+03 -2.49226e+02 -3.89292e+04 3.61017e+04 6.57832e+03 Total Energy Temperature Pressure (bar) 4.26800e+04 3.01650e+02 9.43653e+02 Step Time Lambda 33800 67.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04656e+02 2.29151e+02 6.82828e+04 1.29653e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90518e+03 -2.49226e+02 -3.84424e+04 3.62266e+04 6.51593e+03 Total Energy Temperature Pressure (bar) 4.27426e+04 2.98789e+02 7.54257e+01 Step Time Lambda 33900 67.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91725e+02 2.04995e+02 6.82828e+04 1.29467e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.11719e+03 -2.49226e+02 -3.86264e+04 3.62157e+04 6.55459e+03 Total Energy Temperature Pressure (bar) 4.27703e+04 3.00562e+02 6.61411e+02 Step Time Lambda 34000 68.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07137e+02 2.02723e+02 6.82828e+04 1.31310e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98435e+03 -2.49226e+02 -3.83094e+04 3.64315e+04 6.42910e+03 Total Energy Temperature Pressure (bar) 4.28606e+04 2.94808e+02 5.79530e+02 Step Time Lambda 34100 68.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37253e+02 1.81672e+02 6.82828e+04 1.27156e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66939e+03 -2.49226e+02 -3.83695e+04 3.60240e+04 6.73079e+03 Total Energy Temperature Pressure (bar) 4.27548e+04 3.08641e+02 -1.13327e+03 Step Time Lambda 34200 68.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14546e+02 2.15954e+02 6.82828e+04 1.28220e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78946e+03 -2.49226e+02 -3.83811e+04 3.61546e+04 6.59113e+03 Total Energy Temperature Pressure (bar) 4.27458e+04 3.02237e+02 -5.38250e+02 Step Time Lambda 34300 68.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05786e+02 2.05673e+02 6.82828e+04 1.28465e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87444e+03 -2.49226e+02 -3.84654e+04 3.61387e+04 6.66353e+03 Total Energy Temperature Pressure (bar) 4.28022e+04 3.05557e+02 -8.28394e+01 Step Time Lambda 34400 68.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40076e+02 1.84946e+02 6.82828e+04 1.26384e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96718e+03 -2.49226e+02 -3.85329e+04 3.61567e+04 6.64992e+03 Total Energy Temperature Pressure (bar) 4.28066e+04 3.04933e+02 -4.17337e+02 Step Time Lambda 34500 69.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24866e+02 1.92111e+02 6.82828e+04 1.27931e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66845e+03 -2.49226e+02 -3.81475e+04 3.62508e+04 6.51858e+03 Total Energy Temperature Pressure (bar) 4.27694e+04 2.98910e+02 -3.73594e+02 Step Time Lambda 34600 69.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.62176e+02 1.93520e+02 6.82828e+04 1.25288e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.08975e+03 -2.49226e+02 -3.85549e+04 3.62770e+04 6.53527e+03 Total Energy Temperature Pressure (bar) 4.28123e+04 2.99676e+02 -4.18957e+02 Step Time Lambda 34700 69.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24273e+02 2.21175e+02 6.82828e+04 1.26600e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85510e+03 -2.49226e+02 -3.83004e+04 3.62997e+04 6.54465e+03 Total Energy Temperature Pressure (bar) 4.28443e+04 3.00106e+02 -4.90826e+02 Step Time Lambda 34800 69.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.76233e+02 1.91960e+02 6.82828e+04 1.24170e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90330e+03 -2.49226e+02 -3.85294e+04 3.61173e+04 6.62915e+03 Total Energy Temperature Pressure (bar) 4.27465e+04 3.03981e+02 -1.23381e+03 Step Time Lambda 34900 69.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23372e+02 1.89446e+02 6.82828e+04 1.25856e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77896e+03 -2.49226e+02 -3.84576e+04 3.60263e+04 6.61877e+03 Total Energy Temperature Pressure (bar) 4.26450e+04 3.03505e+02 -8.47373e+02 Step Time Lambda 35000 70.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16856e+02 1.78416e+02 6.82828e+04 1.27329e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99145e+03 -2.49226e+02 -3.88562e+04 3.58373e+04 6.73328e+03 Total Energy Temperature Pressure (bar) 4.25706e+04 3.08756e+02 -3.65625e+02 Step Time Lambda 35100 70.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28727e+02 1.94677e+02 6.82828e+04 1.28266e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87463e+03 -2.49226e+02 -3.84724e+04 3.61418e+04 6.48364e+03 Total Energy Temperature Pressure (bar) 4.26254e+04 2.97308e+02 -4.97734e+02 Step Time Lambda 35200 70.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30264e+02 1.84667e+02 6.82828e+04 1.28111e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72277e+03 -2.49226e+02 -3.85122e+04 3.59402e+04 6.63425e+03 Total Energy Temperature Pressure (bar) 4.25744e+04 3.04215e+02 -8.36116e+02 Step Time Lambda 35300 70.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44976e+02 1.82643e+02 6.82828e+04 1.24468e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88484e+03 -2.49226e+02 -3.85129e+04 3.60778e+04 6.59529e+03 Total Energy Temperature Pressure (bar) 4.26730e+04 3.02428e+02 -9.51141e+02 Step Time Lambda 35400 70.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22813e+02 2.02869e+02 6.82828e+04 1.28182e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96530e+03 -2.49226e+02 -3.86928e+04 3.60135e+04 6.63199e+03 Total Energy Temperature Pressure (bar) 4.26455e+04 3.04111e+02 -1.16076e+02 Step Time Lambda 35500 71.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02908e+02 1.86717e+02 6.82828e+04 1.32208e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76016e+03 -2.49226e+02 -3.85331e+04 3.59723e+04 6.68871e+03 Total Energy Temperature Pressure (bar) 4.26610e+04 3.06712e+02 4.21744e+02 Step Time Lambda 35600 71.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09000e+02 1.92888e+02 6.82828e+04 1.29564e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89349e+03 -2.49226e+02 -3.83901e+04 3.62345e+04 6.44972e+03 Total Energy Temperature Pressure (bar) 4.26842e+04 2.95753e+02 -2.32680e+01 Step Time Lambda 35700 71.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98932e+02 2.06432e+02 6.82828e+04 1.29188e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64915e+03 -2.49226e+02 -3.82553e+04 3.61246e+04 6.51912e+03 Total Energy Temperature Pressure (bar) 4.26438e+04 2.98935e+02 -3.66882e+02 Step Time Lambda 35800 71.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.50009e+02 1.79145e+02 6.82828e+04 1.25839e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83046e+03 -2.49226e+02 -3.83851e+04 3.61665e+04 6.55988e+03 Total Energy Temperature Pressure (bar) 4.27263e+04 3.00805e+02 -8.73627e+02 Step Time Lambda 35900 71.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34143e+02 1.83738e+02 6.82828e+04 1.28859e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.09728e+03 -2.49226e+02 -3.84418e+04 3.63955e+04 6.37952e+03 Total Energy Temperature Pressure (bar) 4.27751e+04 2.92534e+02 5.65697e+02 Step Time Lambda 36000 72.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06922e+02 1.80286e+02 6.82828e+04 1.28637e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76321e+03 -2.49226e+02 -3.83183e+04 3.61520e+04 6.58457e+03 Total Energy Temperature Pressure (bar) 4.27366e+04 3.01937e+02 -1.28736e+02 Step Time Lambda 36100 72.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19369e+02 1.98842e+02 6.82828e+04 1.27427e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76627e+03 -2.49226e+02 -3.82627e+04 3.62296e+04 6.55803e+03 Total Energy Temperature Pressure (bar) 4.27877e+04 3.00720e+02 -5.98519e+02 Step Time Lambda 36200 72.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12578e+02 2.23695e+02 6.82828e+04 1.29198e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75703e+03 -2.49226e+02 -3.86504e+04 3.58684e+04 6.78057e+03 Total Energy Temperature Pressure (bar) 4.26490e+04 3.10924e+02 -4.27146e+02 Step Time Lambda 36300 72.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13662e+02 1.92717e+02 6.82828e+04 1.29689e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.13480e+03 -2.49226e+02 -3.86873e+04 3.61843e+04 6.43689e+03 Total Energy Temperature Pressure (bar) 4.26212e+04 2.95165e+02 7.44722e+02 Step Time Lambda 36400 72.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.77574e+02 1.91522e+02 6.82828e+04 1.35480e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64756e+03 -2.49226e+02 -3.82612e+04 3.61438e+04 6.49038e+03 Total Energy Temperature Pressure (bar) 4.26342e+04 2.97617e+02 1.01575e+03 Step Time Lambda 36500 73.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27478e+02 1.72537e+02 6.82828e+04 1.29878e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90918e+03 -2.49226e+02 -3.85848e+04 3.60567e+04 6.59862e+03 Total Energy Temperature Pressure (bar) 4.26553e+04 3.02581e+02 1.07954e+02 Step Time Lambda 36600 73.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.74705e+02 2.04401e+02 6.82828e+04 1.30723e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74607e+03 -2.49226e+02 -3.84769e+04 3.59891e+04 6.70688e+03 Total Energy Temperature Pressure (bar) 4.26959e+04 3.07545e+02 2.38450e+01 Step Time Lambda 36700 73.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11741e+02 2.13722e+02 6.82828e+04 1.30078e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65117e+03 -2.49226e+02 -3.82444e+04 3.61665e+04 6.57997e+03 Total Energy Temperature Pressure (bar) 4.27465e+04 3.01726e+02 -9.56164e+01 Step Time Lambda 36800 73.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16409e+02 1.94813e+02 6.82828e+04 1.30462e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.15857e+03 -2.49226e+02 -3.87631e+04 3.61448e+04 6.63223e+03 Total Energy Temperature Pressure (bar) 4.27771e+04 3.04122e+02 4.40620e+02 Step Time Lambda 36900 73.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.81540e+02 2.27354e+02 6.82828e+04 1.35478e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.42786e+03 -2.49226e+02 -3.79436e+04 3.62815e+04 6.56480e+03 Total Energy Temperature Pressure (bar) 4.28463e+04 3.01030e+02 3.96567e+02 Step Time Lambda 37000 74.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15267e+02 1.84126e+02 6.82828e+04 1.32972e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80185e+03 -2.49226e+02 -3.82227e+04 3.63418e+04 6.46046e+03 Total Energy Temperature Pressure (bar) 4.28023e+04 2.96246e+02 7.51928e+02 Step Time Lambda 37100 74.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07565e+02 2.08901e+02 6.82828e+04 1.31622e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.56123e+03 -2.49226e+02 -3.80689e+04 3.62586e+04 6.57485e+03 Total Energy Temperature Pressure (bar) 4.28335e+04 3.01491e+02 -2.67028e+02 Step Time Lambda 37200 74.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99572e+02 1.98561e+02 6.82828e+04 1.32233e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02063e+03 -2.49226e+02 -3.87152e+04 3.60595e+04 6.58292e+03 Total Energy Temperature Pressure (bar) 4.26424e+04 3.01861e+02 4.29339e+02 Step Time Lambda 37300 74.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13271e+02 1.93882e+02 6.82828e+04 1.30108e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75064e+03 -2.49226e+02 -3.84683e+04 3.60241e+04 6.65880e+03 Total Energy Temperature Pressure (bar) 4.26829e+04 3.05341e+02 -2.23005e+02 Step Time Lambda 37400 74.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.77266e+02 1.77862e+02 6.82828e+04 1.31687e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98695e+03 -2.49226e+02 -3.89857e+04 3.57068e+04 6.84592e+03 Total Energy Temperature Pressure (bar) 4.25527e+04 3.13921e+02 5.54177e+02 Step Time Lambda 37500 75.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00432e+02 1.99602e+02 6.82828e+04 1.31779e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60409e+03 -2.49226e+02 -3.83670e+04 3.59885e+04 6.53568e+03 Total Energy Temperature Pressure (bar) 4.25242e+04 2.99695e+02 -2.41574e+01 Step Time Lambda 37600 75.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12291e+02 1.70784e+02 6.82828e+04 1.30627e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85954e+03 -2.49226e+02 -3.84564e+04 3.61261e+04 6.50173e+03 Total Energy Temperature Pressure (bar) 4.26278e+04 2.98138e+02 1.30297e+02 Step Time Lambda 37700 75.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97147e+02 1.94931e+02 6.82828e+04 1.29633e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78795e+03 -2.49226e+02 -3.83731e+04 3.61368e+04 6.63355e+03 Total Energy Temperature Pressure (bar) 4.27703e+04 3.04182e+02 -1.52028e+01 Step Time Lambda 37800 75.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18978e+02 1.77505e+02 6.82828e+04 1.28382e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79818e+03 -2.49226e+02 -3.83587e+04 3.61534e+04 6.52035e+03 Total Energy Temperature Pressure (bar) 4.26737e+04 2.98992e+02 -4.85350e+02 Step Time Lambda 37900 75.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.83700e+02 2.00369e+02 6.82828e+04 1.28325e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.13548e+03 -2.49226e+02 -3.88782e+04 3.59581e+04 6.72764e+03 Total Energy Temperature Pressure (bar) 4.26858e+04 3.08497e+02 4.50082e+02 Step Time Lambda 38000 76.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86250e+02 1.91815e+02 6.82828e+04 1.32552e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03099e+03 -2.49226e+02 -3.88298e+04 3.59383e+04 6.65666e+03 Total Energy Temperature Pressure (bar) 4.25950e+04 3.05242e+02 9.76461e+02 Step Time Lambda 38100 76.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26064e+02 2.04622e+02 6.82828e+04 1.26353e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85086e+03 -2.49226e+02 -3.86403e+04 3.59384e+04 6.61242e+03 Total Energy Temperature Pressure (bar) 4.25508e+04 3.03214e+02 -6.61255e+02 Step Time Lambda 38200 76.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40027e+02 1.78028e+02 6.82828e+04 1.28081e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97436e+03 -2.49226e+02 -3.86154e+04 3.60914e+04 6.60016e+03 Total Energy Temperature Pressure (bar) 4.26916e+04 3.02652e+02 -9.13315e+01 Step Time Lambda 38300 76.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34495e+02 1.96570e+02 6.82828e+04 1.29471e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67002e+03 -2.49226e+02 -3.81636e+04 3.62658e+04 6.47668e+03 Total Energy Temperature Pressure (bar) 4.27424e+04 2.96989e+02 -3.63997e+02 Step Time Lambda 38400 76.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20413e+02 2.13887e+02 6.82828e+04 1.28245e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.50547e+03 -2.49226e+02 -3.81959e+04 3.60599e+04 6.75949e+03 Total Energy Temperature Pressure (bar) 4.28194e+04 3.09958e+02 -1.10418e+03 Step Time Lambda 38500 77.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79282e+02 2.13711e+02 6.82828e+04 1.32633e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63170e+03 -2.49226e+02 -3.80922e+04 3.62924e+04 6.45475e+03 Total Energy Temperature Pressure (bar) 4.27472e+04 2.95984e+02 3.56173e+02 Step Time Lambda 38600 77.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91017e+02 1.95969e+02 6.82828e+04 1.29695e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98581e+03 -2.49226e+02 -3.87173e+04 3.59860e+04 6.65082e+03 Total Energy Temperature Pressure (bar) 4.26368e+04 3.04975e+02 4.51289e+02 Step Time Lambda 38700 77.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04352e+02 2.20239e+02 6.82828e+04 1.29455e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83333e+03 -2.49226e+02 -3.85657e+04 3.60204e+04 6.59294e+03 Total Energy Temperature Pressure (bar) 4.26133e+04 3.02320e+02 -4.03707e+01 Step Time Lambda 38800 77.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07509e+02 2.04960e+02 6.82828e+04 1.29597e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.32875e+03 -2.49226e+02 -3.90631e+04 3.60076e+04 6.68975e+03 Total Energy Temperature Pressure (bar) 4.26974e+04 3.06760e+02 9.12217e+02 Step Time Lambda 38900 77.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26829e+02 2.04496e+02 6.82828e+04 1.26495e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93691e+03 -2.49226e+02 -3.85643e+04 3.61025e+04 6.55637e+03 Total Energy Temperature Pressure (bar) 4.26588e+04 3.00643e+02 -3.64252e+02 Step Time Lambda 39000 78.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25928e+02 1.93527e+02 6.82828e+04 1.29074e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77682e+03 -2.49226e+02 -3.86815e+04 3.58391e+04 6.78041e+03 Total Energy Temperature Pressure (bar) 4.26195e+04 3.10917e+02 -5.40138e+02 Step Time Lambda 39100 78.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10841e+02 1.98344e+02 6.82828e+04 1.29492e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75795e+03 -2.49226e+02 -3.83289e+04 3.61667e+04 6.50470e+03 Total Energy Temperature Pressure (bar) 4.26714e+04 2.98274e+02 -4.07900e+02 Step Time Lambda 39200 78.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.94799e+02 2.02613e+02 6.82828e+04 1.29352e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.43420e+03 -2.49226e+02 -3.80482e+04 3.61105e+04 6.54144e+03 Total Energy Temperature Pressure (bar) 4.26519e+04 2.99959e+02 -8.81068e+02 Step Time Lambda 39300 78.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96226e+02 1.95468e+02 6.82828e+04 1.28261e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02154e+03 -2.49226e+02 -3.87132e+04 3.60163e+04 6.57146e+03 Total Energy Temperature Pressure (bar) 4.25877e+04 3.01335e+02 -4.74657e+01 Step Time Lambda 39400 78.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30253e+02 1.76679e+02 6.82828e+04 1.25449e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83982e+03 -2.49226e+02 -3.86877e+04 3.58471e+04 6.58530e+03 Total Energy Temperature Pressure (bar) 4.24324e+04 3.01970e+02 -9.89282e+02 Step Time Lambda 39500 79.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23527e+02 1.90523e+02 6.82828e+04 1.25591e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01318e+03 -2.49226e+02 -3.88309e+04 3.58858e+04 6.61420e+03 Total Energy Temperature Pressure (bar) 4.25000e+04 3.03295e+02 -5.42790e+02 Step Time Lambda 39600 79.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.77363e+02 1.95958e+02 6.82828e+04 1.22007e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83161e+03 -2.49226e+02 -3.84064e+04 3.61522e+04 6.46472e+03 Total Energy Temperature Pressure (bar) 4.26169e+04 2.96441e+02 -1.63776e+03 Step Time Lambda 39700 79.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34994e+02 1.79224e+02 6.82828e+04 1.26400e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81280e+03 -2.49226e+02 -3.84894e+04 3.60352e+04 6.62747e+03 Total Energy Temperature Pressure (bar) 4.26626e+04 3.03904e+02 -7.40579e+02 Step Time Lambda 39800 79.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21655e+02 1.75169e+02 6.82828e+04 1.25439e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.22482e+03 -2.49226e+02 -3.87212e+04 3.61884e+04 6.57865e+03 Total Energy Temperature Pressure (bar) 4.27671e+04 3.01665e+02 1.58168e+02 Step Time Lambda 39900 79.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91465e+02 1.67768e+02 6.82828e+04 1.28277e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59282e+03 -2.49226e+02 -3.81533e+04 3.61150e+04 6.68781e+03 Total Energy Temperature Pressure (bar) 4.28029e+04 3.06671e+02 -4.10741e+02 Step Time Lambda 40000 80.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99718e+02 1.97271e+02 6.82828e+04 1.29316e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.54323e+03 -2.49226e+02 -3.82286e+04 3.60383e+04 6.70418e+03 Total Energy Temperature Pressure (bar) 4.27425e+04 3.07421e+02 -5.81756e+02 Step Time Lambda 40100 80.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14570e+02 1.94638e+02 6.82828e+04 1.27423e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71533e+03 -2.49226e+02 -3.81347e+04 3.62976e+04 6.47211e+03 Total Energy Temperature Pressure (bar) 4.27697e+04 2.96780e+02 -6.47896e+02 Step Time Lambda 40200 80.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20999e+02 1.65626e+02 6.82828e+04 1.28008e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.51450e+03 -2.49226e+02 -3.77499e+04 3.64648e+04 6.45942e+03 Total Energy Temperature Pressure (bar) 4.29242e+04 2.96198e+02 -5.25132e+02 Step Time Lambda 40300 80.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29544e+02 2.09040e+02 6.82828e+04 1.25708e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.51519e+03 -2.49226e+02 -3.80121e+04 3.62323e+04 6.62169e+03 Total Energy Temperature Pressure (bar) 4.28540e+04 3.03639e+02 -1.31977e+03 Step Time Lambda 40400 80.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29582e+02 1.82226e+02 6.82828e+04 1.27902e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94383e+03 -2.49226e+02 -3.84380e+04 3.62302e+04 6.58945e+03 Total Energy Temperature Pressure (bar) 4.28197e+04 3.02160e+02 -2.77718e+02 Step Time Lambda 40500 81.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29864e+02 1.91717e+02 6.82828e+04 1.27590e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75001e+03 -2.49226e+02 -3.83339e+04 3.61471e+04 6.61220e+03 Total Energy Temperature Pressure (bar) 4.27593e+04 3.03203e+02 -5.30659e+02 Step Time Lambda 40600 81.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05800e+02 1.99434e+02 6.82828e+04 1.27663e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90731e+03 -2.49226e+02 -3.85079e+04 3.61148e+04 6.56754e+03 Total Energy Temperature Pressure (bar) 4.26824e+04 3.01156e+02 -1.71482e+02 Step Time Lambda 40700 81.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02448e+02 2.02454e+02 6.82828e+04 1.29882e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.12448e+03 -2.49226e+02 -3.88886e+04 3.59732e+04 6.63124e+03 Total Energy Temperature Pressure (bar) 4.26044e+04 3.04077e+02 3.80561e+02 Step Time Lambda 40800 81.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12545e+02 1.85330e+02 6.82828e+04 1.27487e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.00315e+03 -2.49226e+02 -3.84895e+04 3.62200e+04 6.50964e+03 Total Energy Temperature Pressure (bar) 4.27296e+04 2.98500e+02 -1.65460e+02 Step Time Lambda 40900 81.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29334e+02 1.94607e+02 6.82828e+04 1.28280e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98664e+03 -2.49226e+02 -3.84651e+04 3.62618e+04 6.45326e+03 Total Energy Temperature Pressure (bar) 4.27151e+04 2.95915e+02 -1.74085e+02 Step Time Lambda 41000 82.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.35649e+02 2.10922e+02 6.82828e+04 1.26913e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86088e+03 -2.49226e+02 -3.86151e+04 3.59950e+04 6.71018e+03 Total Energy Temperature Pressure (bar) 4.27052e+04 3.07697e+02 -9.25000e+02 Step Time Lambda 41100 82.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33526e+02 1.74431e+02 6.82828e+04 1.24837e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85274e+03 -2.49226e+02 -3.84099e+04 3.61327e+04 6.48685e+03 Total Energy Temperature Pressure (bar) 4.26195e+04 2.97455e+02 -9.77874e+02 Step Time Lambda 41200 82.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.50124e+02 1.83149e+02 6.82828e+04 1.23834e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.23655e+03 -2.49226e+02 -3.89691e+04 3.59727e+04 6.61677e+03 Total Energy Temperature Pressure (bar) 4.25894e+04 3.03413e+02 -5.04814e+02 Step Time Lambda 41300 82.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37704e+02 2.00310e+02 6.82828e+04 1.26428e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76826e+03 -2.49226e+02 -3.84170e+04 3.60871e+04 6.49752e+03 Total Energy Temperature Pressure (bar) 4.25846e+04 2.97945e+02 -8.53544e+02 Step Time Lambda 41400 82.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14737e+02 1.76880e+02 6.82828e+04 1.27498e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.04745e+03 -2.49226e+02 -3.85890e+04 3.61586e+04 6.51230e+03 Total Energy Temperature Pressure (bar) 4.26709e+04 2.98623e+02 2.37703e+02 Step Time Lambda 41500 83.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06885e+02 1.95592e+02 6.82828e+04 1.28246e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77644e+03 -2.49226e+02 -3.82595e+04 3.62355e+04 6.51610e+03 Total Energy Temperature Pressure (bar) 4.27516e+04 2.98797e+02 -4.15137e+02 Step Time Lambda 41600 83.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97386e+02 1.92009e+02 6.82828e+04 1.30699e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81716e+03 -2.49226e+02 -3.82919e+04 3.62552e+04 6.52273e+03 Total Energy Temperature Pressure (bar) 4.27779e+04 2.99101e+02 1.49183e+02 Step Time Lambda 41700 83.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86744e+02 2.00731e+02 6.82828e+04 1.31197e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62322e+03 -2.49226e+02 -3.80925e+04 3.62637e+04 6.56282e+03 Total Energy Temperature Pressure (bar) 4.28265e+04 3.00939e+02 -1.09306e+02 Step Time Lambda 41800 83.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.57626e+02 1.73565e+02 6.82828e+04 1.32096e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62835e+03 -2.49226e+02 -3.82081e+04 3.61059e+04 6.73537e+03 Total Energy Temperature Pressure (bar) 4.28413e+04 3.08852e+02 3.79196e+02 Step Time Lambda 41900 83.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.82126e+02 1.83565e+02 6.82828e+04 1.31353e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80675e+03 -2.49226e+02 -3.84771e+04 3.60424e+04 6.69703e+03 Total Energy Temperature Pressure (bar) 4.27394e+04 3.07093e+02 2.11575e+02 Step Time Lambda 42000 84.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44953e+02 1.93026e+02 6.82828e+04 1.25477e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.52152e+03 -2.49226e+02 -3.81177e+04 3.61301e+04 6.61118e+03 Total Energy Temperature Pressure (bar) 4.27413e+04 3.03157e+02 -1.38715e+03 Step Time Lambda 42100 84.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49038e+02 1.70752e+02 6.82828e+04 1.24468e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61177e+03 -2.49226e+02 -3.81189e+04 3.61909e+04 6.55820e+03 Total Energy Temperature Pressure (bar) 4.27490e+04 3.00727e+02 -1.41671e+03 Step Time Lambda 42200 84.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.61057e+02 1.88254e+02 6.82828e+04 1.24029e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87564e+03 -2.49226e+02 -3.81878e+04 3.64110e+04 6.43509e+03 Total Energy Temperature Pressure (bar) 4.28461e+04 2.95082e+02 -9.80705e+02 Step Time Lambda 42300 84.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.66710e+02 1.74332e+02 6.82828e+04 1.23072e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82340e+03 -2.49226e+02 -3.79137e+04 3.66150e+04 6.38522e+03 Total Energy Temperature Pressure (bar) 4.30002e+04 2.92795e+02 -9.66945e+02 Step Time Lambda 42400 84.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.63811e+02 1.72519e+02 6.82828e+04 1.22546e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78277e+03 -2.49226e+02 -3.83449e+04 3.61332e+04 6.72844e+03 Total Energy Temperature Pressure (bar) 4.28616e+04 3.08534e+02 -1.38615e+03 Step Time Lambda 42500 85.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42036e+02 1.90994e+02 6.82828e+04 1.24805e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.13931e+03 -2.49226e+02 -3.86265e+04 3.62274e+04 6.54628e+03 Total Energy Temperature Pressure (bar) 4.27737e+04 3.00181e+02 -1.93493e+02 Step Time Lambda 42600 85.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.62555e+02 1.80915e+02 6.82828e+04 1.23200e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76602e+03 -2.49226e+02 -3.82852e+04 3.61899e+04 6.64750e+03 Total Energy Temperature Pressure (bar) 4.28374e+04 3.04822e+02 -1.37542e+03 Step Time Lambda 42700 85.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.45840e+02 2.07807e+02 6.82828e+04 1.25402e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.46847e+03 -2.49226e+02 -3.77833e+04 3.64264e+04 6.48946e+03 Total Energy Temperature Pressure (bar) 4.29159e+04 2.97575e+02 -1.41161e+03 Step Time Lambda 42800 85.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.55601e+02 1.73368e+02 6.82828e+04 1.23178e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.16175e+03 -2.49226e+02 -3.87626e+04 3.60935e+04 6.70402e+03 Total Energy Temperature Pressure (bar) 4.27975e+04 3.07414e+02 -6.48861e+02 Step Time Lambda 42900 85.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33986e+02 1.87715e+02 6.82828e+04 1.26319e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89418e+03 -2.49226e+02 -3.84723e+04 3.61403e+04 6.56933e+03 Total Energy Temperature Pressure (bar) 4.27096e+04 3.01238e+02 -5.25135e+02 Step Time Lambda 43000 86.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18729e+02 1.85089e+02 6.82828e+04 1.26334e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99026e+03 -2.49226e+02 -3.84817e+04 3.62092e+04 6.56539e+03 Total Energy Temperature Pressure (bar) 4.27746e+04 3.01057e+02 -3.50702e+02 Step Time Lambda 43100 86.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44314e+02 1.86018e+02 6.82828e+04 1.25082e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92863e+03 -2.49226e+02 -3.84752e+04 3.61682e+04 6.53904e+03 Total Energy Temperature Pressure (bar) 4.27072e+04 2.99849e+02 -8.78367e+02 Step Time Lambda 43200 86.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95969e+02 2.07450e+02 6.82828e+04 1.29293e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79023e+03 -2.49226e+02 -3.85950e+04 3.59251e+04 6.65903e+03 Total Energy Temperature Pressure (bar) 4.25842e+04 3.05351e+02 -2.89217e+02 Step Time Lambda 43300 86.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11324e+02 1.89452e+02 6.82828e+04 1.27410e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77599e+03 -2.49226e+02 -3.83649e+04 3.61195e+04 6.50247e+03 Total Energy Temperature Pressure (bar) 4.26219e+04 2.98172e+02 -5.36354e+02 Step Time Lambda 43400 86.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33728e+02 2.03238e+02 6.82828e+04 1.25724e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71098e+03 -2.49226e+02 -3.84064e+04 3.60324e+04 6.63138e+03 Total Energy Temperature Pressure (bar) 4.26637e+04 3.04083e+02 -1.08678e+03 Step Time Lambda 43500 87.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.35922e+02 1.62573e+02 6.82828e+04 1.26894e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87208e+03 -2.49226e+02 -3.85514e+04 3.60217e+04 6.58553e+03 Total Energy Temperature Pressure (bar) 4.26072e+04 3.01980e+02 -5.00421e+02 Step Time Lambda 43600 87.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18722e+02 1.88945e+02 6.82828e+04 1.26091e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79560e+03 -2.49226e+02 -3.85545e+04 3.59432e+04 6.55469e+03 Total Energy Temperature Pressure (bar) 4.24979e+04 3.00567e+02 -7.87364e+02 Step Time Lambda 43700 87.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36665e+02 1.83031e+02 6.82828e+04 1.23223e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65782e+03 -2.49226e+02 -3.82537e+04 3.60897e+04 6.44221e+03 Total Energy Temperature Pressure (bar) 4.25319e+04 2.95409e+02 -1.61286e+03 Step Time Lambda 43800 87.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.52156e+02 1.82627e+02 6.82828e+04 1.22922e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87291e+03 -2.49226e+02 -3.84052e+04 3.61653e+04 6.54177e+03 Total Energy Temperature Pressure (bar) 4.27070e+04 2.99974e+02 -1.44809e+03 Step Time Lambda 43900 87.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13682e+02 1.69514e+02 6.82828e+04 1.27234e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.00171e+03 -2.49226e+02 -3.88336e+04 3.58572e+04 6.74206e+03 Total Energy Temperature Pressure (bar) 4.25993e+04 3.09159e+02 -2.99326e+02 Step Time Lambda 44000 88.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36583e+02 2.02387e+02 6.82828e+04 1.23507e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90090e+03 -2.49226e+02 -3.87261e+04 3.58824e+04 6.59142e+03 Total Energy Temperature Pressure (bar) 4.24738e+04 3.02251e+02 -1.27523e+03 Step Time Lambda 44100 88.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14288e+02 1.79179e+02 6.82828e+04 1.26103e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59252e+03 -2.49226e+02 -3.81021e+04 3.61785e+04 6.46620e+03 Total Energy Temperature Pressure (bar) 4.26447e+04 2.96509e+02 -9.77546e+02 Step Time Lambda 44200 88.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.51967e+02 2.00357e+02 6.82828e+04 1.23877e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76059e+03 -2.49226e+02 -3.82746e+04 3.62106e+04 6.48004e+03 Total Energy Temperature Pressure (bar) 4.26907e+04 2.97143e+02 -1.27899e+03 Step Time Lambda 44300 88.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34381e+02 1.79268e+02 6.82828e+04 1.25980e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92435e+03 -2.49226e+02 -3.83664e+04 3.62649e+04 6.43908e+03 Total Energy Temperature Pressure (bar) 4.27040e+04 2.95265e+02 -6.07047e+02 Step Time Lambda 44400 88.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96029e+02 1.72448e+02 6.82828e+04 1.28715e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95277e+03 -2.49226e+02 -3.84673e+04 3.61747e+04 6.50099e+03 Total Energy Temperature Pressure (bar) 4.26757e+04 2.98104e+02 1.61172e+02 Step Time Lambda 44500 89.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07241e+02 2.04335e+02 6.82828e+04 1.29519e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63011e+03 -2.49226e+02 -3.83273e+04 3.60431e+04 6.61261e+03 Total Energy Temperature Pressure (bar) 4.26557e+04 3.03222e+02 -9.96962e+02 Step Time Lambda 44600 89.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79348e+02 1.87104e+02 6.82828e+04 1.29756e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62534e+03 -2.49226e+02 -3.83052e+04 3.60177e+04 6.61736e+03 Total Energy Temperature Pressure (bar) 4.26351e+04 3.03440e+02 -2.48448e+02 Step Time Lambda 44700 89.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05394e+02 1.73658e+02 6.82828e+04 1.29328e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83536e+03 -2.49226e+02 -3.82562e+04 3.62850e+04 6.44592e+03 Total Energy Temperature Pressure (bar) 4.27310e+04 2.95579e+02 -1.66209e+02 Step Time Lambda 44800 89.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11765e+02 1.84274e+02 6.82828e+04 1.25791e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67889e+03 -2.49226e+02 -3.83071e+04 3.60593e+04 6.66348e+03 Total Energy Temperature Pressure (bar) 4.27227e+04 3.05555e+02 -1.00195e+03 Step Time Lambda 44900 89.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24371e+02 1.71574e+02 6.82828e+04 1.28008e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.47444e+03 -2.49226e+02 -3.79299e+04 3.62541e+04 6.56624e+03 Total Energy Temperature Pressure (bar) 4.28203e+04 3.01096e+02 -7.10102e+02 Step Time Lambda 45000 90.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93407e+02 1.84015e+02 6.82828e+04 1.27343e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85836e+03 -2.49226e+02 -3.83948e+04 3.61479e+04 6.68291e+03 Total Energy Temperature Pressure (bar) 4.28308e+04 3.06446e+02 -8.13699e+01 Step Time Lambda 45100 90.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22074e+02 1.73415e+02 6.82828e+04 1.25780e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85013e+03 -2.49226e+02 -3.83026e+04 3.62344e+04 6.58337e+03 Total Energy Temperature Pressure (bar) 4.28177e+04 3.01881e+02 -4.99501e+02 Step Time Lambda 45200 90.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30997e+02 1.78377e+02 6.82828e+04 1.26372e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85098e+03 -2.49226e+02 -3.82290e+04 3.63286e+04 6.57405e+03 Total Energy Temperature Pressure (bar) 4.29027e+04 3.01454e+02 -6.29132e+02 Step Time Lambda 45300 90.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85909e+02 2.02793e+02 6.82828e+04 1.30500e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99238e+03 -2.49226e+02 -3.82841e+04 3.64355e+04 6.51584e+03 Total Energy Temperature Pressure (bar) 4.29514e+04 2.98785e+02 7.53402e+02 Step Time Lambda 45400 90.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33054e+02 2.00824e+02 6.82828e+04 1.27085e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94715e+03 -2.49226e+02 -3.84153e+04 3.62701e+04 6.57313e+03 Total Energy Temperature Pressure (bar) 4.28432e+04 3.01412e+02 -1.88373e+02 Step Time Lambda 45500 91.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05828e+02 1.76075e+02 6.82828e+04 1.27646e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05108e+03 -2.49226e+02 -3.84045e+04 3.63385e+04 6.53913e+03 Total Energy Temperature Pressure (bar) 4.28776e+04 2.99853e+02 4.43874e+02 Step Time Lambda 45600 91.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85409e+02 1.93035e+02 6.82828e+04 1.30672e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.00994e+03 -2.49226e+02 -3.83263e+04 3.64023e+04 6.47367e+03 Total Energy Temperature Pressure (bar) 4.28760e+04 2.96851e+02 8.34376e+02 Step Time Lambda 45700 91.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06138e+02 1.85502e+02 6.82828e+04 1.30798e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83810e+03 -2.49226e+02 -3.83826e+04 3.61887e+04 6.61003e+03 Total Energy Temperature Pressure (bar) 4.27987e+04 3.03104e+02 3.03536e+02 Step Time Lambda 45800 91.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.39981e+02 1.59880e+02 6.82828e+04 1.24944e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03034e+03 -2.49226e+02 -3.84319e+04 3.62813e+04 6.50786e+03 Total Energy Temperature Pressure (bar) 4.27891e+04 2.98419e+02 -4.54858e+02 Step Time Lambda 45900 91.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36357e+02 1.74596e+02 6.82828e+04 1.25465e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.49148e+03 -2.49226e+02 -3.79422e+04 3.62485e+04 6.58441e+03 Total Energy Temperature Pressure (bar) 4.28329e+04 3.01929e+02 -1.27887e+03 Step Time Lambda 46000 92.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.77836e+02 1.80738e+02 6.82828e+04 1.29304e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64965e+03 -2.49226e+02 -3.78900e+04 3.64448e+04 6.55253e+03 Total Energy Temperature Pressure (bar) 4.29973e+04 3.00467e+02 1.08959e+02 Step Time Lambda 46100 92.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01223e+02 2.01705e+02 6.82828e+04 1.28442e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84816e+03 -2.49226e+02 -3.83708e+04 3.61983e+04 6.64451e+03 Total Energy Temperature Pressure (bar) 4.28428e+04 3.04685e+02 -2.31150e+02 Step Time Lambda 46200 92.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.73463e+02 1.50310e+02 6.82828e+04 1.30832e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78087e+03 -2.49226e+02 -3.83464e+04 3.61001e+04 6.70788e+03 Total Energy Temperature Pressure (bar) 4.28080e+04 3.07591e+02 6.56702e+02 Step Time Lambda 46300 92.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.78932e+02 1.66819e+02 6.82828e+04 1.29732e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74757e+03 -2.49226e+02 -3.82666e+04 3.61576e+04 6.61350e+03 Total Energy Temperature Pressure (bar) 4.27711e+04 3.03263e+02 1.18987e+01 Step Time Lambda 46400 92.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.67472e+02 1.64461e+02 6.82828e+04 1.30764e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99490e+03 -2.49226e+02 -3.84723e+04 3.61958e+04 6.55683e+03 Total Energy Temperature Pressure (bar) 4.27526e+04 3.00665e+02 8.34981e+02 Step Time Lambda 46500 93.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.81411e+02 1.67524e+02 6.82828e+04 1.31513e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.30861e+03 -2.49226e+02 -3.89827e+04 3.60235e+04 6.66825e+03 Total Energy Temperature Pressure (bar) 4.26918e+04 3.05774e+02 1.17527e+03 Step Time Lambda 46600 93.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85590e+02 1.93928e+02 6.82828e+04 1.28385e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02792e+03 -2.49226e+02 -3.85348e+04 3.61901e+04 6.51175e+03 Total Energy Temperature Pressure (bar) 4.27018e+04 2.98597e+02 1.45567e+02 Step Time Lambda 46700 93.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97604e+02 1.92420e+02 6.82828e+04 1.27970e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03765e+03 -2.49226e+02 -3.86372e+04 3.61037e+04 6.63818e+03 Total Energy Temperature Pressure (bar) 4.27419e+04 3.04395e+02 3.02261e+02 Step Time Lambda 46800 93.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26390e+02 1.84872e+02 6.82828e+04 1.26663e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05468e+03 -2.49226e+02 -3.85326e+04 3.62336e+04 6.52481e+03 Total Energy Temperature Pressure (bar) 4.27584e+04 2.99196e+02 -3.38351e+01 Step Time Lambda 46900 93.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02889e+02 2.21196e+02 6.82828e+04 1.27606e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.28919e+03 -2.49226e+02 -3.89088e+04 3.61141e+04 6.55672e+03 Total Energy Temperature Pressure (bar) 4.26708e+04 3.00659e+02 4.46724e+02 Step Time Lambda 47000 94.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32082e+02 1.88431e+02 6.82828e+04 1.25754e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07117e+03 -2.49226e+02 -3.89196e+04 3.58632e+04 6.68365e+03 Total Energy Temperature Pressure (bar) 4.25468e+04 3.06480e+02 -5.24846e+02 Step Time Lambda 47100 94.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02965e+02 1.86669e+02 6.82828e+04 1.29198e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74133e+03 -2.49226e+02 -3.83936e+04 3.60629e+04 6.55401e+03 Total Energy Temperature Pressure (bar) 4.26169e+04 3.00535e+02 -3.39713e+02 Step Time Lambda 47200 94.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.63717e+02 1.77196e+02 6.82828e+04 1.31445e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05123e+03 -2.49226e+02 -3.88153e+04 3.59248e+04 6.75652e+03 Total Energy Temperature Pressure (bar) 4.26814e+04 3.09821e+02 9.93297e+02 Step Time Lambda 47300 94.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.77640e+02 1.66534e+02 6.82828e+04 1.30270e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78643e+03 -2.49226e+02 -3.84203e+04 3.60465e+04 6.61141e+03 Total Energy Temperature Pressure (bar) 4.26580e+04 3.03167e+02 2.34411e+02 Step Time Lambda 47400 94.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12134e+02 1.64283e+02 6.82828e+04 1.26214e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89029e+03 -2.49226e+02 -3.84683e+04 3.60941e+04 6.61941e+03 Total Energy Temperature Pressure (bar) 4.27136e+04 3.03534e+02 -4.18889e+02 Step Time Lambda 47500 95.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29097e+02 1.80621e+02 6.82828e+04 1.26310e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.27409e+03 -2.49226e+02 -3.87549e+04 3.62255e+04 6.62615e+03 Total Energy Temperature Pressure (bar) 4.28517e+04 3.03843e+02 8.08153e+01 Step Time Lambda 47600 95.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30146e+02 2.00314e+02 6.82828e+04 1.26472e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67223e+03 -2.49226e+02 -3.81803e+04 3.62207e+04 6.58201e+03 Total Energy Temperature Pressure (bar) 4.28027e+04 3.01819e+02 -8.94700e+02 Step Time Lambda 47700 95.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03487e+02 1.80937e+02 6.82828e+04 1.27308e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78325e+03 -2.49226e+02 -3.79073e+04 3.65670e+04 6.36237e+03 Total Energy Temperature Pressure (bar) 4.29294e+04 2.91747e+02 -2.00387e+02 Step Time Lambda 47800 95.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.56825e+02 1.65519e+02 6.82828e+04 1.22196e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.06922e+03 -2.49226e+02 -3.84571e+04 3.62900e+04 6.60214e+03 Total Energy Temperature Pressure (bar) 4.28921e+04 3.02742e+02 -8.01496e+02 Step Time Lambda 47900 95.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36295e+02 1.74150e+02 6.82828e+04 1.23497e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72431e+03 -2.49226e+02 -3.84335e+04 3.59698e+04 6.67659e+03 Total Energy Temperature Pressure (bar) 4.26464e+04 3.06156e+02 -1.35350e+03 Step Time Lambda 48000 96.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13740e+02 1.85879e+02 6.82828e+04 1.25396e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76991e+03 -2.49226e+02 -3.82620e+04 3.61951e+04 6.45723e+03 Total Energy Temperature Pressure (bar) 4.26523e+04 2.96097e+02 -7.03113e+02 Step Time Lambda 48100 96.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.78779e+02 1.77178e+02 6.82828e+04 1.30771e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70295e+03 -2.49226e+02 -3.81654e+04 3.62348e+04 6.47356e+03 Total Energy Temperature Pressure (bar) 4.27083e+04 2.96846e+02 2.29668e+02 Step Time Lambda 48200 96.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.69893e+02 1.68762e+02 6.82828e+04 1.32422e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79893e+03 -2.49226e+02 -3.83869e+04 3.61084e+04 6.60771e+03 Total Energy Temperature Pressure (bar) 4.27161e+04 3.02998e+02 6.45807e+02 Step Time Lambda 48300 96.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.76990e+02 1.77077e+02 6.82828e+04 1.32372e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86817e+03 -2.49226e+02 -3.81463e+04 3.64332e+04 6.36114e+03 Total Energy Temperature Pressure (bar) 4.27944e+04 2.91691e+02 7.51825e+02 Step Time Lambda 48400 96.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02989e+02 1.85113e+02 6.82828e+04 1.28939e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83041e+03 -2.49226e+02 -3.82264e+04 3.63151e+04 6.55041e+03 Total Energy Temperature Pressure (bar) 4.28655e+04 3.00370e+02 1.82759e+02 Step Time Lambda 48500 97.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15372e+02 1.74752e+02 6.82828e+04 1.28116e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95663e+03 -2.49226e+02 -3.85551e+04 3.61064e+04 6.72481e+03 Total Energy Temperature Pressure (bar) 4.28312e+04 3.08367e+02 -1.74187e+02 Step Time Lambda 48600 97.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19275e+02 2.03230e+02 6.82828e+04 1.27768e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75451e+03 -2.49226e+02 -3.83595e+04 3.61288e+04 6.62646e+03 Total Energy Temperature Pressure (bar) 4.27552e+04 3.03857e+02 -5.86574e+02 Step Time Lambda 48700 97.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42618e+02 2.10142e+02 6.82828e+04 1.25901e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65084e+03 -2.49226e+02 -3.82276e+04 3.61685e+04 6.59507e+03 Total Energy Temperature Pressure (bar) 4.27636e+04 3.02418e+02 -1.27002e+03 Step Time Lambda 48800 97.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30352e+02 2.09546e+02 6.82828e+04 1.27086e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.50537e+03 -2.49226e+02 -3.79561e+04 3.62936e+04 6.55569e+03 Total Energy Temperature Pressure (bar) 4.28493e+04 3.00612e+02 -1.25857e+03 Step Time Lambda 48900 97.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14987e+02 1.83285e+02 6.82828e+04 1.26507e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84581e+03 -2.49226e+02 -3.84754e+04 3.60673e+04 6.63650e+03 Total Energy Temperature Pressure (bar) 4.27038e+04 3.04318e+02 -6.28316e+02 Step Time Lambda 49000 98.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28136e+02 1.80783e+02 6.82828e+04 1.24778e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60815e+03 -2.49226e+02 -3.83149e+04 3.59835e+04 6.61847e+03 Total Energy Temperature Pressure (bar) 4.26020e+04 3.03491e+02 -1.52817e+03 Step Time Lambda 49100 98.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14936e+02 1.99352e+02 6.82828e+04 1.27364e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69719e+03 -2.49226e+02 -3.82740e+04 3.61447e+04 6.55982e+03 Total Energy Temperature Pressure (bar) 4.27045e+04 3.00802e+02 -9.32566e+02 Step Time Lambda 49200 98.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27761e+02 1.74898e+02 6.82828e+04 1.24519e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89033e+03 -2.49226e+02 -3.83569e+04 3.62148e+04 6.54602e+03 Total Energy Temperature Pressure (bar) 4.27608e+04 3.00169e+02 -7.55646e+02 Step Time Lambda 49300 98.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09382e+02 2.05425e+02 6.82828e+04 1.27952e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75174e+03 -2.49226e+02 -3.82865e+04 3.61931e+04 6.58477e+03 Total Energy Temperature Pressure (bar) 4.27779e+04 3.01946e+02 -4.75216e+02 Step Time Lambda 49400 98.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09603e+02 1.84369e+02 6.82828e+04 1.26941e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88544e+03 -2.49226e+02 -3.82122e+04 3.63702e+04 6.54266e+03 Total Energy Temperature Pressure (bar) 4.29128e+04 3.00015e+02 -1.05171e+02 Step Time Lambda 49500 99.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21089e+02 1.91346e+02 6.82828e+04 1.27925e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87019e+03 -2.49226e+02 -3.82548e+04 3.63406e+04 6.53867e+03 Total Energy Temperature Pressure (bar) 4.28793e+04 2.99832e+02 -3.37631e+02 Step Time Lambda 49600 99.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99765e+02 1.95237e+02 6.82828e+04 1.29119e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.31667e+03 -2.49226e+02 -3.88870e+04 3.61494e+04 6.71584e+03 Total Energy Temperature Pressure (bar) 4.28652e+04 3.07956e+02 6.70207e+02 Step Time Lambda 49700 99.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07690e+02 1.73895e+02 6.82828e+04 1.27053e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93504e+03 -2.49226e+02 -3.86480e+04 3.59727e+04 6.79938e+03 Total Energy Temperature Pressure (bar) 4.27721e+04 3.11787e+02 -3.52659e+01 Step Time Lambda 49800 99.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.62676e+02 1.89892e+02 6.82828e+04 1.31673e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.51263e+03 -2.49226e+02 -3.80084e+04 3.62071e+04 6.60936e+03 Total Energy Temperature Pressure (bar) 4.28165e+04 3.03073e+02 -9.16386e+01 Step Time Lambda 49900 99.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95664e+02 1.86954e+02 6.82828e+04 1.28663e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74161e+03 -2.49226e+02 -3.81564e+04 3.62880e+04 6.56261e+03 Total Energy Temperature Pressure (bar) 4.28506e+04 3.00930e+02 -3.49942e+02 Step Time Lambda 50000 100.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88143e+02 1.97490e+02 6.82828e+04 1.27215e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.46339e+03 -2.49226e+02 -3.77661e+04 3.63886e+04 6.54707e+03 Total Energy Temperature Pressure (bar) 4.29357e+04 3.00217e+02 -9.49461e+02 Step Time Lambda 50100 100.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01620e+02 1.54369e+02 6.82828e+04 1.27864e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86326e+03 -2.49226e+02 -3.81278e+04 3.64036e+04 6.47075e+03 Total Energy Temperature Pressure (bar) 4.28744e+04 2.96718e+02 5.94166e+01 Step Time Lambda 50200 100.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00390e+02 1.70785e+02 6.82828e+04 1.28648e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79181e+03 -2.49226e+02 -3.82393e+04 3.62437e+04 6.74962e+03 Total Energy Temperature Pressure (bar) 4.29934e+04 3.09505e+02 4.53932e+01 Step Time Lambda 50300 100.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44074e+02 1.76192e+02 6.82828e+04 1.24910e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78012e+03 -2.49226e+02 -3.82829e+04 3.62001e+04 6.61530e+03 Total Energy Temperature Pressure (bar) 4.28154e+04 3.03346e+02 -1.13096e+03 Step Time Lambda 50400 100.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.48352e+02 1.78349e+02 6.82828e+04 1.25208e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91240e+03 -2.49226e+02 -3.84182e+04 3.62065e+04 6.59429e+03 Total Energy Temperature Pressure (bar) 4.28008e+04 3.02382e+02 -6.85346e+02 Step Time Lambda 50500 101.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08528e+02 1.90469e+02 6.82828e+04 1.28305e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72275e+03 -2.49226e+02 -3.80606e+04 3.63777e+04 6.46301e+03 Total Energy Temperature Pressure (bar) 4.28408e+04 2.96363e+02 -1.35630e+02 Step Time Lambda 50600 101.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00685e+02 2.01850e+02 6.82828e+04 1.28218e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.52595e+03 -2.49226e+02 -3.82845e+04 3.59598e+04 6.81301e+03 Total Energy Temperature Pressure (bar) 4.27728e+04 3.12412e+02 -1.25807e+03 Step Time Lambda 50700 101.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98258e+02 1.82889e+02 6.82828e+04 1.28146e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60817e+03 -2.49226e+02 -3.81796e+04 3.61248e+04 6.60650e+03 Total Energy Temperature Pressure (bar) 4.27313e+04 3.02942e+02 -3.77883e+02 Step Time Lambda 50800 101.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17235e+02 1.87726e+02 6.82828e+04 1.28501e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83765e+03 -2.49226e+02 -3.84218e+04 3.61394e+04 6.56948e+03 Total Energy Temperature Pressure (bar) 4.27089e+04 3.01244e+02 -5.28940e+02 Step Time Lambda 50900 101.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19976e+02 1.98796e+02 6.82828e+04 1.26568e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89729e+03 -2.49226e+02 -3.85954e+04 3.60200e+04 6.66148e+03 Total Energy Temperature Pressure (bar) 4.26814e+04 3.05464e+02 -4.96125e+02 Step Time Lambda 51000 102.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30791e+02 1.76772e+02 6.82828e+04 1.26048e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93190e+03 -2.49226e+02 -3.84672e+04 3.61663e+04 6.52433e+03 Total Energy Temperature Pressure (bar) 4.26906e+04 2.99174e+02 -4.91661e+02 Step Time Lambda 51100 102.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10376e+02 1.76978e+02 6.82828e+04 1.26733e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.45214e+03 -2.49226e+02 -3.79402e+04 3.62002e+04 6.63052e+03 Total Energy Temperature Pressure (bar) 4.28307e+04 3.04043e+02 -1.28127e+03 Step Time Lambda 51200 102.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05653e+02 1.84156e+02 6.82828e+04 1.30737e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74716e+03 -2.49226e+02 -3.81457e+04 3.63322e+04 6.61384e+03 Total Energy Temperature Pressure (bar) 4.29460e+04 3.03279e+02 2.36830e+01 Step Time Lambda 51300 102.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08220e+02 1.93971e+02 6.82828e+04 1.28846e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93556e+03 -2.49226e+02 -3.83700e+04 3.62898e+04 6.59065e+03 Total Energy Temperature Pressure (bar) 4.28804e+04 3.02215e+02 1.22178e+02 Step Time Lambda 51400 102.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85237e+02 1.88711e+02 6.82828e+04 1.28117e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76009e+03 -2.49226e+02 -3.82642e+04 3.61846e+04 6.66622e+03 Total Energy Temperature Pressure (bar) 4.28508e+04 3.05681e+02 -2.77139e+02 Step Time Lambda 51500 103.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36274e+02 1.76457e+02 6.82828e+04 1.24368e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.46976e+03 -2.49226e+02 -3.78455e+04 3.63143e+04 6.56730e+03 Total Energy Temperature Pressure (bar) 4.28816e+04 3.01145e+02 -1.53727e+03 Step Time Lambda 51600 103.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12764e+02 1.76355e+02 6.82828e+04 1.26767e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86175e+03 -2.49226e+02 -3.84019e+04 3.61502e+04 6.63856e+03 Total Energy Temperature Pressure (bar) 4.27888e+04 3.04412e+02 -5.00140e+02 Step Time Lambda 51700 103.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.69844e+02 1.82513e+02 6.82828e+04 1.31069e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86023e+03 -2.49226e+02 -3.84544e+04 3.61025e+04 6.69830e+03 Total Energy Temperature Pressure (bar) 4.28008e+04 3.07152e+02 4.03351e+02 Step Time Lambda 51800 103.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29099e+02 1.78278e+02 6.82828e+04 1.28159e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.10606e+03 -2.49226e+02 -3.88508e+04 3.59778e+04 6.69207e+03 Total Energy Temperature Pressure (bar) 4.26699e+04 3.06866e+02 1.35941e+02 Step Time Lambda 51900 103.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10814e+02 1.99225e+02 6.82828e+04 1.29647e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87302e+03 -2.49226e+02 -3.85932e+04 3.60199e+04 6.59289e+03 Total Energy Temperature Pressure (bar) 4.26127e+04 3.02318e+02 -1.87028e+02 Step Time Lambda 52000 104.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00556e+02 1.66084e+02 6.82828e+04 1.28956e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80326e+03 -2.49226e+02 -3.84749e+04 3.60181e+04 6.51332e+03 Total Energy Temperature Pressure (bar) 4.25314e+04 2.98669e+02 -2.84573e+02 Step Time Lambda 52100 104.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24258e+02 2.07988e+02 6.82828e+04 1.24649e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03378e+03 -2.49226e+02 -3.88685e+04 3.58775e+04 6.70282e+03 Total Energy Temperature Pressure (bar) 4.25803e+04 3.07359e+02 -6.06309e+02 Step Time Lambda 52200 104.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37783e+02 1.84245e+02 6.82828e+04 1.27933e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70606e+03 -2.49226e+02 -3.84595e+04 3.59815e+04 6.60398e+03 Total Energy Temperature Pressure (bar) 4.25855e+04 3.02827e+02 -9.43548e+02 Step Time Lambda 52300 104.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.92534e+02 1.90189e+02 6.82828e+04 1.28601e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78641e+03 -2.49226e+02 -3.83463e+04 3.61424e+04 6.50593e+03 Total Energy Temperature Pressure (bar) 4.26484e+04 2.98331e+02 -1.27538e+02 Step Time Lambda 52400 104.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23946e+02 1.81206e+02 6.82828e+04 1.26728e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.56622e+03 -2.49226e+02 -3.81314e+04 3.61408e+04 6.54001e+03 Total Energy Temperature Pressure (bar) 4.26808e+04 2.99893e+02 -1.01427e+03 Step Time Lambda 52500 105.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95860e+02 1.83207e+02 6.82828e+04 1.27942e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86670e+03 -2.49226e+02 -3.83717e+04 3.61871e+04 6.50361e+03 Total Energy Temperature Pressure (bar) 4.26907e+04 2.98224e+02 -7.17022e+01 Step Time Lambda 52600 105.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06695e+02 1.63062e+02 6.82828e+04 1.27030e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.39664e+03 -2.49226e+02 -3.78418e+04 3.62285e+04 6.46807e+03 Total Energy Temperature Pressure (bar) 4.26966e+04 2.96594e+02 -1.05397e+03 Step Time Lambda 52700 105.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10493e+02 1.84062e+02 6.82828e+04 1.27499e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61417e+03 -2.49226e+02 -3.83109e+04 3.60063e+04 6.62867e+03 Total Energy Temperature Pressure (bar) 4.26350e+04 3.03959e+02 -9.42798e+02 Step Time Lambda 52800 105.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90060e+02 1.83484e+02 6.82828e+04 1.26317e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94972e+03 -2.49226e+02 -3.85344e+04 3.60856e+04 6.53758e+03 Total Energy Temperature Pressure (bar) 4.26232e+04 2.99782e+02 -5.11414e+02 Step Time Lambda 52900 105.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40703e+02 1.79181e+02 6.82828e+04 1.25686e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86080e+03 -2.49226e+02 -3.83819e+04 3.61892e+04 6.52618e+03 Total Energy Temperature Pressure (bar) 4.27153e+04 2.99259e+02 -7.24797e+02 Step Time Lambda 53000 106.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29439e+02 1.91369e+02 6.82828e+04 1.27243e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75247e+03 -2.49226e+02 -3.81843e+04 3.62949e+04 6.49842e+03 Total Energy Temperature Pressure (bar) 4.27934e+04 2.97986e+02 -6.28198e+02 Step Time Lambda 53100 106.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37970e+02 1.86408e+02 6.82828e+04 1.25541e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62620e+03 -2.49226e+02 -3.81081e+04 3.62314e+04 6.43579e+03 Total Energy Temperature Pressure (bar) 4.26672e+04 2.95114e+02 -1.22703e+03 Step Time Lambda 53200 106.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16754e+02 2.02152e+02 6.82828e+04 1.27657e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83297e+03 -2.49226e+02 -3.85620e+04 3.60000e+04 6.68006e+03 Total Energy Temperature Pressure (bar) 4.26800e+04 3.06315e+02 -2.70644e+02 Step Time Lambda 53300 106.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.76919e+02 1.84355e+02 6.82828e+04 1.28986e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01023e+03 -2.49226e+02 -3.86141e+04 3.60809e+04 6.53909e+03 Total Energy Temperature Pressure (bar) 4.26199e+04 2.99851e+02 3.12892e+02 Step Time Lambda 53400 106.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.94923e+02 1.88304e+02 6.82828e+04 1.28372e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88696e+03 -2.49226e+02 -3.85687e+04 3.60188e+04 6.54558e+03 Total Energy Temperature Pressure (bar) 4.25644e+04 3.00149e+02 -9.01714e+01 Step Time Lambda 53500 107.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32457e+02 1.65327e+02 6.82828e+04 1.26061e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99069e+03 -2.49226e+02 -3.86302e+04 3.60524e+04 6.56248e+03 Total Energy Temperature Pressure (bar) 4.26149e+04 3.00923e+02 -4.71874e+02 Step Time Lambda 53600 107.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.51530e+02 1.72114e+02 6.82828e+04 1.25291e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.10421e+03 -2.49226e+02 -3.86936e+04 3.61207e+04 6.55896e+03 Total Energy Temperature Pressure (bar) 4.26796e+04 3.00762e+02 -1.63321e+02 Step Time Lambda 53700 107.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31342e+02 1.80915e+02 6.82828e+04 1.26190e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.29095e+03 -2.49226e+02 -3.90091e+04 3.59896e+04 6.65755e+03 Total Energy Temperature Pressure (bar) 4.26471e+04 3.05283e+02 2.62444e+02 Step Time Lambda 53800 107.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.55136e+02 2.02806e+02 6.82828e+04 1.26546e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89476e+03 -2.49226e+02 -3.85772e+04 3.60745e+04 6.48572e+03 Total Energy Temperature Pressure (bar) 4.25602e+04 2.97404e+02 -7.53262e+02 Step Time Lambda 53900 107.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33783e+02 1.81034e+02 6.82828e+04 1.22146e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77764e+03 -2.49226e+02 -3.85202e+04 3.59273e+04 6.65291e+03 Total Energy Temperature Pressure (bar) 4.25802e+04 3.05070e+02 -1.41039e+03 Step Time Lambda 54000 108.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.73135e+02 1.77538e+02 6.82828e+04 1.24211e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92667e+03 -2.49226e+02 -3.86162e+04 3.60369e+04 6.54898e+03 Total Energy Temperature Pressure (bar) 4.25858e+04 3.00304e+02 -1.03126e+03 Step Time Lambda 54100 108.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.35603e+02 1.74811e+02 6.82828e+04 1.23143e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73615e+03 -2.49226e+02 -3.85471e+04 3.58644e+04 6.68363e+03 Total Energy Temperature Pressure (bar) 4.25481e+04 3.06479e+02 -1.52893e+03 Step Time Lambda 54200 108.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37973e+02 1.79332e+02 6.82828e+04 1.22422e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81540e+03 -2.49226e+02 -3.85593e+04 3.59312e+04 6.77683e+03 Total Energy Temperature Pressure (bar) 4.27080e+04 3.10753e+02 -1.39189e+03 Step Time Lambda 54300 108.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32550e+02 1.76397e+02 6.82828e+04 1.24951e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96138e+03 -2.49226e+02 -3.86211e+04 3.60323e+04 6.64385e+03 Total Energy Temperature Pressure (bar) 4.26762e+04 3.04655e+02 -5.58159e+02 Step Time Lambda 54400 108.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.53988e+02 1.91267e+02 6.82828e+04 1.23060e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88821e+03 -2.49226e+02 -3.85188e+04 3.60788e+04 6.58258e+03 Total Energy Temperature Pressure (bar) 4.26614e+04 3.01846e+02 -1.19736e+03 Step Time Lambda 54500 109.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44424e+02 1.94322e+02 6.82828e+04 1.24788e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63869e+03 -2.49226e+02 -3.80644e+04 3.62944e+04 6.43861e+03 Total Energy Temperature Pressure (bar) 4.27331e+04 2.95244e+02 -1.42292e+03 Step Time Lambda 54600 109.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34452e+02 1.94167e+02 6.82828e+04 1.25030e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98470e+03 -2.49226e+02 -3.84828e+04 3.62144e+04 6.52662e+03 Total Energy Temperature Pressure (bar) 4.27410e+04 2.99279e+02 -5.32946e+02 Step Time Lambda 54700 109.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96795e+02 2.19349e+02 6.82828e+04 1.28093e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76924e+03 -2.49226e+02 -3.82517e+04 3.62481e+04 6.57573e+03 Total Energy Temperature Pressure (bar) 4.28239e+04 3.01531e+02 -5.28588e+02 Step Time Lambda 54800 109.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24177e+02 1.84598e+02 6.82828e+04 1.27003e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80992e+03 -2.49226e+02 -3.85256e+04 3.59966e+04 6.67395e+03 Total Energy Temperature Pressure (bar) 4.26706e+04 3.06035e+02 -6.56491e+02 Step Time Lambda 54900 109.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34392e+02 2.05307e+02 6.82828e+04 1.28991e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77229e+03 -2.49226e+02 -3.82573e+04 3.62781e+04 6.45281e+03 Total Energy Temperature Pressure (bar) 4.27309e+04 2.95895e+02 -4.15757e+02 Step Time Lambda 55000 110.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14265e+02 1.74784e+02 6.82828e+04 1.26271e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66152e+03 -2.49226e+02 -3.82161e+04 3.61308e+04 6.56551e+03 Total Energy Temperature Pressure (bar) 4.26963e+04 3.01063e+02 -8.17811e+02 Step Time Lambda 55100 110.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09480e+02 1.98142e+02 6.82828e+04 1.28415e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81352e+03 -2.49226e+02 -3.82692e+04 3.62696e+04 6.49926e+03 Total Energy Temperature Pressure (bar) 4.27689e+04 2.98025e+02 -2.11379e+02 Step Time Lambda 55200 110.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20053e+02 2.24690e+02 6.82828e+04 1.27880e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62180e+03 -2.49226e+02 -3.82467e+04 3.61322e+04 6.58056e+03 Total Energy Temperature Pressure (bar) 4.27128e+04 3.01753e+02 -1.01626e+03 Step Time Lambda 55300 110.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.47156e+02 1.91483e+02 6.82828e+04 1.25195e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67000e+03 -2.49226e+02 -3.82364e+04 3.61578e+04 6.63334e+03 Total Energy Temperature Pressure (bar) 4.27911e+04 3.04173e+02 -1.26129e+03 Step Time Lambda 55400 110.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31849e+02 1.92345e+02 6.82828e+04 1.27034e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75860e+03 -2.49226e+02 -3.82510e+04 3.62357e+04 6.49313e+03 Total Energy Temperature Pressure (bar) 4.27289e+04 2.97744e+02 -4.97323e+02 Step Time Lambda 55500 111.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93712e+02 1.98818e+02 6.82828e+04 1.30374e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59938e+03 -2.49226e+02 -3.81664e+04 3.61628e+04 6.62985e+03 Total Energy Temperature Pressure (bar) 4.27926e+04 3.04013e+02 -3.43396e+02 Step Time Lambda 55600 111.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98606e+02 1.81280e+02 6.82828e+04 1.29643e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73519e+03 -2.49226e+02 -3.84567e+04 3.59884e+04 6.65401e+03 Total Energy Temperature Pressure (bar) 4.26424e+04 3.05121e+02 -2.42891e+02 Step Time Lambda 55700 111.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00735e+02 1.81423e+02 6.82828e+04 1.31652e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.48590e+03 -2.49226e+02 -3.81877e+04 3.60304e+04 6.67089e+03 Total Energy Temperature Pressure (bar) 4.27013e+04 3.05895e+02 -4.44864e+02 Step Time Lambda 55800 111.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.92432e+02 1.98379e+02 6.82828e+04 1.29974e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61162e+03 -2.49226e+02 -3.81879e+04 3.61478e+04 6.55861e+03 Total Energy Temperature Pressure (bar) 4.27064e+04 3.00746e+02 -2.61429e+02 Step Time Lambda 55900 111.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21249e+02 1.71342e+02 6.82828e+04 1.28973e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76634e+03 -2.49226e+02 -3.84611e+04 3.60211e+04 6.68354e+03 Total Energy Temperature Pressure (bar) 4.27047e+04 3.06475e+02 -4.28623e+02 Step Time Lambda 56000 112.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22062e+02 2.10103e+02 6.82828e+04 1.29796e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74858e+03 -2.49226e+02 -3.83333e+04 3.61790e+04 6.51901e+03 Total Energy Temperature Pressure (bar) 4.26980e+04 2.98930e+02 -3.54553e+02 Step Time Lambda 56100 112.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15283e+02 1.81702e+02 6.82828e+04 1.28018e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75325e+03 -2.49226e+02 -3.85282e+04 3.59357e+04 6.66895e+03 Total Energy Temperature Pressure (bar) 4.26047e+04 3.05806e+02 -7.15223e+02 Step Time Lambda 56200 112.40000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06764e+02 1.97364e+02 6.82828e+04 1.27339e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79325e+03 -2.49226e+02 -3.84646e+04 3.60397e+04 6.60041e+03 Total Energy Temperature Pressure (bar) 4.26401e+04 3.02663e+02 -3.19929e+02 Step Time Lambda 56300 112.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21115e+02 1.78613e+02 6.82828e+04 1.26253e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05969e+03 -2.49226e+02 -3.88497e+04 3.59058e+04 6.73325e+03 Total Energy Temperature Pressure (bar) 4.26390e+04 3.08754e+02 -2.40406e+02 Step Time Lambda 56400 112.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95519e+02 1.85221e+02 6.82828e+04 1.26890e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84908e+03 -2.49226e+02 -3.85395e+04 3.59928e+04 6.69601e+03 Total Energy Temperature Pressure (bar) 4.26888e+04 3.07047e+02 -2.68896e+02 Step Time Lambda 56500 113.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09973e+02 1.88156e+02 6.82828e+04 1.30167e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73348e+03 -2.49226e+02 -3.82076e+04 3.62593e+04 6.47151e+03 Total Energy Temperature Pressure (bar) 4.27308e+04 2.96752e+02 -2.67383e+02 Step Time Lambda 56600 113.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.83505e+02 1.87859e+02 6.82828e+04 1.29543e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77459e+03 -2.49226e+02 -3.83173e+04 3.61577e+04 6.56630e+03 Total Energy Temperature Pressure (bar) 4.27240e+04 3.01099e+02 -1.10350e+01 Step Time Lambda 56700 113.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93009e+02 1.86763e+02 6.82828e+04 1.30588e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95198e+03 -2.49226e+02 -3.86078e+04 3.60634e+04 6.67706e+03 Total Energy Temperature Pressure (bar) 4.27404e+04 3.06178e+02 5.95402e+02 Step Time Lambda 56800 113.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.78018e+02 1.76811e+02 6.82828e+04 1.31489e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.55382e+03 -2.49226e+02 -3.81714e+04 3.60856e+04 6.69940e+03 Total Energy Temperature Pressure (bar) 4.27850e+04 3.07202e+02 -2.28272e+02 Step Time Lambda 56900 113.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10540e+02 1.72913e+02 6.82828e+04 1.27165e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82350e+03 -2.49226e+02 -3.85822e+04 3.59300e+04 6.77502e+03 Total Energy Temperature Pressure (bar) 4.27050e+04 3.10670e+02 -4.94847e+02 Step Time Lambda 57000 114.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09400e+02 1.74374e+02 6.82828e+04 1.28745e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82208e+03 -2.49226e+02 -3.84707e+04 3.60561e+04 6.64285e+03 Total Energy Temperature Pressure (bar) 4.26990e+04 3.04609e+02 4.63264e+01 Step Time Lambda 57100 114.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95391e+02 1.76043e+02 6.82828e+04 1.31123e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.47190e+03 -2.49226e+02 -3.80315e+04 3.61566e+04 6.67106e+03 Total Energy Temperature Pressure (bar) 4.28277e+04 3.05903e+02 -1.07618e+02 Step Time Lambda 57200 114.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23333e+02 1.85695e+02 6.82828e+04 1.28478e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75229e+03 -2.49226e+02 -3.83853e+04 3.60944e+04 6.64327e+03 Total Energy Temperature Pressure (bar) 4.27376e+04 3.04628e+02 -4.76001e+02 Step Time Lambda 57300 114.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.92188e+02 1.75657e+02 6.82828e+04 1.30289e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85594e+03 -2.49226e+02 -3.84237e+04 3.61365e+04 6.63209e+03 Total Energy Temperature Pressure (bar) 4.27686e+04 3.04115e+02 3.14337e+02 Step Time Lambda 57400 114.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07263e+02 1.83719e+02 6.82828e+04 1.30639e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92580e+03 -2.49226e+02 -3.86220e+04 3.60347e+04 6.69250e+03 Total Energy Temperature Pressure (bar) 4.27272e+04 3.06886e+02 3.80482e+01 Step Time Lambda 57500 115.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.46080e+02 1.81859e+02 6.82828e+04 1.25727e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82824e+03 -2.49226e+02 -3.84386e+04 3.61084e+04 6.69828e+03 Total Energy Temperature Pressure (bar) 4.28067e+04 3.07151e+02 -8.71750e+02 Step Time Lambda 57600 115.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34096e+02 2.02682e+02 6.82828e+04 1.27491e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.49903e+03 -2.49226e+02 -3.80760e+04 3.61683e+04 6.60519e+03 Total Energy Temperature Pressure (bar) 4.27735e+04 3.02882e+02 -1.25689e+03 Step Time Lambda 57700 115.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24192e+02 1.67796e+02 6.82828e+04 1.25586e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82403e+03 -2.49226e+02 -3.82856e+04 3.62198e+04 6.56375e+03 Total Energy Temperature Pressure (bar) 4.27836e+04 3.00982e+02 -3.50413e+02 Step Time Lambda 57800 115.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05412e+02 1.89849e+02 6.82828e+04 1.27246e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62195e+03 -2.49226e+02 -3.80738e+04 3.62495e+04 6.56562e+03 Total Energy Temperature Pressure (bar) 4.28151e+04 3.01068e+02 -8.05452e+02 Step Time Lambda 57900 115.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.64093e+02 1.67406e+02 6.82828e+04 1.26240e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67221e+03 -2.49226e+02 -3.82139e+04 3.61858e+04 6.67474e+03 Total Energy Temperature Pressure (bar) 4.28606e+04 3.06071e+02 -1.28137e+03 Step Time Lambda 58000 116.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.53839e+02 1.70501e+02 6.82828e+04 1.26463e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.50118e+03 -2.49226e+02 -3.81957e+04 3.60280e+04 6.69496e+03 Total Energy Temperature Pressure (bar) 4.27229e+04 3.06999e+02 -1.40074e+03 Step Time Lambda 58100 116.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.35836e+02 1.87674e+02 6.82828e+04 1.27730e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66436e+03 -2.49226e+02 -3.82903e+04 3.61085e+04 6.54179e+03 Total Energy Temperature Pressure (bar) 4.26503e+04 2.99975e+02 -1.08524e+03 Step Time Lambda 58200 116.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36045e+02 1.92975e+02 6.82828e+04 1.25468e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80055e+03 -2.49226e+02 -3.83681e+04 3.61497e+04 6.56971e+03 Total Energy Temperature Pressure (bar) 4.27194e+04 3.01255e+02 -7.86571e+02 Step Time Lambda 58300 116.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27216e+02 2.02070e+02 6.82828e+04 1.28235e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81974e+03 -2.49226e+02 -3.85038e+04 3.60611e+04 6.56844e+03 Total Energy Temperature Pressure (bar) 4.26295e+04 3.01197e+02 -5.32059e+02 Step Time Lambda 58400 116.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42978e+02 2.04311e+02 6.82828e+04 1.26355e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67582e+03 -2.49226e+02 -3.84419e+04 3.59783e+04 6.58235e+03 Total Energy Temperature Pressure (bar) 4.25607e+04 3.01835e+02 -1.32365e+03 Step Time Lambda 58500 117.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31904e+02 1.98755e+02 6.82828e+04 1.26531e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73909e+03 -2.49226e+02 -3.84052e+04 3.60634e+04 6.50134e+03 Total Energy Temperature Pressure (bar) 4.25647e+04 2.98120e+02 -9.36261e+02 Step Time Lambda 58600 117.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.41601e+02 1.91812e+02 6.82828e+04 1.25257e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92376e+03 -2.49226e+02 -3.84390e+04 3.62043e+04 6.46883e+03 Total Energy Temperature Pressure (bar) 4.26731e+04 2.96629e+02 -8.63819e+02 Step Time Lambda 58700 117.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25735e+02 2.07824e+02 6.82828e+04 1.27087e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89860e+03 -2.49226e+02 -3.85159e+04 3.61207e+04 6.57798e+03 Total Energy Temperature Pressure (bar) 4.26987e+04 3.01634e+02 -4.84141e+02 Step Time Lambda 58800 117.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.39162e+02 2.00835e+02 6.82828e+04 1.24274e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74038e+03 -2.49226e+02 -3.82242e+04 3.62325e+04 6.48168e+03 Total Energy Temperature Pressure (bar) 4.27141e+04 2.97218e+02 -1.34821e+03 Step Time Lambda 58900 117.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.81710e+02 2.01020e+02 6.82828e+04 1.22902e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79964e+03 -2.49226e+02 -3.86550e+04 3.58900e+04 6.74658e+03 Total Energy Temperature Pressure (bar) 4.26366e+04 3.09366e+02 -1.70729e+03 Step Time Lambda 59000 118.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15791e+02 2.09310e+02 6.82828e+04 1.29154e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59971e+03 -2.49226e+02 -3.82431e+04 3.61068e+04 6.51303e+03 Total Energy Temperature Pressure (bar) 4.26198e+04 2.98656e+02 -8.32096e+02 Step Time Lambda 59100 118.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31211e+02 2.02895e+02 6.82828e+04 1.26439e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73470e+03 -2.49226e+02 -3.83960e+04 3.60708e+04 6.54827e+03 Total Energy Temperature Pressure (bar) 4.26191e+04 3.00272e+02 -8.75959e+02 Step Time Lambda 59200 118.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17700e+02 1.95411e+02 6.82828e+04 1.27218e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72522e+03 -2.49226e+02 -3.82977e+04 3.61463e+04 6.47784e+03 Total Energy Temperature Pressure (bar) 4.26242e+04 2.97043e+02 -8.52372e+02 Step Time Lambda 59300 118.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16274e+02 1.82831e+02 6.82828e+04 1.25638e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99666e+03 -2.49226e+02 -3.87814e+04 3.59043e+04 6.79043e+03 Total Energy Temperature Pressure (bar) 4.26947e+04 3.11376e+02 -5.34473e+02 Step Time Lambda 59400 118.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.59787e+02 2.05508e+02 6.82828e+04 1.25325e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72763e+03 -2.49226e+02 -3.83084e+04 3.61713e+04 6.56535e+03 Total Energy Temperature Pressure (bar) 4.27366e+04 3.01055e+02 -1.24572e+03 Step Time Lambda 59500 119.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.39073e+02 2.03811e+02 6.82828e+04 1.28758e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68982e+03 -2.49226e+02 -3.83790e+04 3.60748e+04 6.65193e+03 Total Energy Temperature Pressure (bar) 4.27268e+04 3.05025e+02 -8.91862e+02 Step Time Lambda 59600 119.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31073e+02 2.02045e+02 6.82828e+04 1.26060e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77246e+03 -2.49226e+02 -3.82509e+04 3.62488e+04 6.51159e+03 Total Energy Temperature Pressure (bar) 4.27604e+04 2.98590e+02 -8.41556e+02 Step Time Lambda 59700 119.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17704e+02 1.83062e+02 6.82828e+04 1.27864e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.19763e+03 -2.49226e+02 -3.87046e+04 3.62059e+04 6.54116e+03 Total Energy Temperature Pressure (bar) 4.27471e+04 2.99946e+02 4.54943e+02 Step Time Lambda 59800 119.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00323e+02 1.65556e+02 6.82828e+04 1.29725e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01197e+03 -2.49226e+02 -3.83892e+04 3.63195e+04 6.44309e+03 Total Energy Temperature Pressure (bar) 4.27626e+04 2.95449e+02 6.92258e+02 Step Time Lambda 59900 119.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06658e+02 1.92288e+02 6.82828e+04 1.29361e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60199e+03 -2.49226e+02 -3.82413e+04 3.60868e+04 6.60669e+03 Total Energy Temperature Pressure (bar) 4.26935e+04 3.02951e+02 -3.86274e+02 Step Time Lambda 60000 120.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12283e+02 1.73873e+02 6.82828e+04 1.29680e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73068e+03 -2.49226e+02 -3.83916e+04 3.60556e+04 6.61429e+03 Total Energy Temperature Pressure (bar) 4.26698e+04 3.03299e+02 -2.13924e+02 Step Time Lambda 60100 120.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86451e+02 1.74715e+02 6.82828e+04 1.31025e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90976e+03 -2.49226e+02 -3.85353e+04 3.60794e+04 6.55529e+03 Total Energy Temperature Pressure (bar) 4.26347e+04 3.00594e+02 4.57150e+02 Step Time Lambda 60200 120.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02070e+02 1.85861e+02 6.82828e+04 1.28657e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03096e+03 -2.49226e+02 -3.87735e+04 3.59655e+04 6.58629e+03 Total Energy Temperature Pressure (bar) 4.25518e+04 3.02015e+02 8.77154e+01 Step Time Lambda 60300 120.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10776e+02 1.81887e+02 6.82828e+04 1.30123e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.08686e+03 -2.49226e+02 -3.86130e+04 3.62013e+04 6.40600e+03 Total Energy Temperature Pressure (bar) 4.26073e+04 2.93748e+02 5.72993e+02 Step Time Lambda 60400 120.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05216e+02 1.79325e+02 6.82828e+04 1.29010e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02364e+03 -2.49226e+02 -3.86596e+04 3.60723e+04 6.40830e+03 Total Energy Temperature Pressure (bar) 4.24806e+04 2.93854e+02 1.84950e+02 Step Time Lambda 60500 121.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.45456e+02 1.69055e+02 6.82828e+04 1.26440e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60069e+03 -2.49226e+02 -3.84188e+04 3.58944e+04 6.68061e+03 Total Energy Temperature Pressure (bar) 4.25750e+04 3.06341e+02 -1.24922e+03 Step Time Lambda 60600 121.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.87708e+02 1.81472e+02 6.82828e+04 1.29176e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81746e+03 -2.49226e+02 -3.84636e+04 3.60484e+04 6.50547e+03 Total Energy Temperature Pressure (bar) 4.25539e+04 2.98309e+02 1.06560e+02 Step Time Lambda 60700 121.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16431e+02 1.72817e+02 6.82828e+04 1.27416e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98025e+03 -2.49226e+02 -3.88234e+04 3.58538e+04 6.69094e+03 Total Energy Temperature Pressure (bar) 4.25447e+04 3.06814e+02 -2.95833e+02 Step Time Lambda 60800 121.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23220e+02 1.67985e+02 6.82828e+04 1.27376e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82519e+03 -2.49226e+02 -3.83103e+04 3.62134e+04 6.42207e+03 Total Energy Temperature Pressure (bar) 4.26355e+04 2.94485e+02 -2.43002e+02 Step Time Lambda 60900 121.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27670e+02 1.76851e+02 6.82828e+04 1.26858e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79958e+03 -2.49226e+02 -3.83050e+04 3.62012e+04 6.49038e+03 Total Energy Temperature Pressure (bar) 4.26916e+04 2.97618e+02 -5.94908e+02 Step Time Lambda 61000 122.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15370e+02 1.89194e+02 6.82828e+04 1.29912e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71217e+03 -2.49226e+02 -3.82580e+04 3.61914e+04 6.47327e+03 Total Energy Temperature Pressure (bar) 4.26647e+04 2.96833e+02 -1.13614e+02 Step Time Lambda 61100 122.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00244e+02 1.70475e+02 6.82828e+04 1.29244e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96657e+03 -2.49226e+02 -3.85739e+04 3.60894e+04 6.62440e+03 Total Energy Temperature Pressure (bar) 4.27138e+04 3.03763e+02 2.42816e+02 Step Time Lambda 61200 122.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27048e+02 1.62453e+02 6.82828e+04 1.25887e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84277e+03 -2.49226e+02 -3.85903e+04 3.59344e+04 6.67714e+03 Total Energy Temperature Pressure (bar) 4.26116e+04 3.06181e+02 -6.91852e+02 Step Time Lambda 61300 122.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96008e+02 1.66093e+02 6.82828e+04 1.28029e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86361e+03 -2.49226e+02 -3.83089e+04 3.62306e+04 6.55525e+03 Total Energy Temperature Pressure (bar) 4.27859e+04 3.00592e+02 1.41858e+01 Step Time Lambda 61400 122.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36366e+02 2.01495e+02 6.82828e+04 1.27022e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68020e+03 -2.49226e+02 -3.82088e+04 3.62130e+04 6.52708e+03 Total Energy Temperature Pressure (bar) 4.27401e+04 2.99300e+02 -7.77455e+02 Step Time Lambda 61500 123.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21616e+02 2.11371e+02 6.82828e+04 1.28104e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.55687e+03 -2.49226e+02 -3.80695e+04 3.62350e+04 6.51585e+03 Total Energy Temperature Pressure (bar) 4.27508e+04 2.98785e+02 -8.03147e+02 Step Time Lambda 61600 123.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36657e+02 1.90670e+02 6.82828e+04 1.27463e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80559e+03 -2.49226e+02 -3.83970e+04 3.61441e+04 6.59227e+03 Total Energy Temperature Pressure (bar) 4.27363e+04 3.02290e+02 -6.75571e+02 Step Time Lambda 61700 123.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97406e+02 1.78962e+02 6.82828e+04 1.27657e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83396e+03 -2.49226e+02 -3.84392e+04 3.60813e+04 6.60265e+03 Total Energy Temperature Pressure (bar) 4.26839e+04 3.02765e+02 -2.45442e+02 Step Time Lambda 61800 123.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97538e+02 1.68038e+02 6.82828e+04 1.30594e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.58874e+03 -2.49226e+02 -3.80884e+04 3.62054e+04 6.61280e+03 Total Energy Temperature Pressure (bar) 4.28182e+04 3.03231e+02 -2.29320e+02 Step Time Lambda 61900 123.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16243e+02 1.83013e+02 6.82828e+04 1.30314e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82266e+03 -2.49226e+02 -3.83476e+04 3.62110e+04 6.57515e+03 Total Energy Temperature Pressure (bar) 4.27861e+04 3.01504e+02 -1.57586e+02 Step Time Lambda 62000 124.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04221e+02 2.00938e+02 6.82828e+04 1.29997e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98512e+03 -2.49226e+02 -3.88260e+04 3.58978e+04 6.64490e+03 Total Energy Temperature Pressure (bar) 4.25427e+04 3.04703e+02 1.16203e+02 Step Time Lambda 62100 124.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09905e+02 2.02434e+02 6.82828e+04 1.28446e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71961e+03 -2.49226e+02 -3.83310e+04 3.61190e+04 6.53424e+03 Total Energy Temperature Pressure (bar) 4.26532e+04 2.99628e+02 -4.71575e+02 Step Time Lambda 62200 124.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17410e+02 2.05679e+02 6.82828e+04 1.28085e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84470e+03 -2.49226e+02 -3.84772e+04 3.61050e+04 6.66554e+03 Total Energy Temperature Pressure (bar) 4.27705e+04 3.05649e+02 -2.23995e+02 Step Time Lambda 62300 124.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23977e+02 1.75492e+02 6.82828e+04 1.27597e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79929e+03 -2.49226e+02 -3.83378e+04 3.61704e+04 6.68108e+03 Total Energy Temperature Pressure (bar) 4.28515e+04 3.06362e+02 -5.12202e+02 Step Time Lambda 62400 124.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03419e+02 1.91680e+02 6.82828e+04 1.30467e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.37906e+03 -2.49226e+02 -3.78000e+04 3.63124e+04 6.47749e+03 Total Energy Temperature Pressure (bar) 4.27899e+04 2.97026e+02 -6.46286e+02 Step Time Lambda 62500 125.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16727e+02 1.85798e+02 6.82828e+04 1.27425e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.55343e+03 -2.49226e+02 -3.79924e+04 3.62713e+04 6.61427e+03 Total Energy Temperature Pressure (bar) 4.28856e+04 3.03298e+02 -9.18044e+02 Step Time Lambda 62600 125.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29293e+02 1.86572e+02 6.82828e+04 1.27342e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.10608e+03 -2.49226e+02 -3.87695e+04 3.60594e+04 6.67976e+03 Total Energy Temperature Pressure (bar) 4.27392e+04 3.06302e+02 -1.39518e+02 Step Time Lambda 62700 125.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00998e+02 1.93563e+02 6.82828e+04 1.28833e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79825e+03 -2.49226e+02 -3.83284e+04 3.61863e+04 6.62675e+03 Total Energy Temperature Pressure (bar) 4.28130e+04 3.03871e+02 -1.79715e+02 Step Time Lambda 62800 125.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27632e+02 1.86761e+02 6.82828e+04 1.26281e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88738e+03 -2.49226e+02 -3.85818e+04 3.60164e+04 6.68866e+03 Total Energy Temperature Pressure (bar) 4.27050e+04 3.06710e+02 -5.41298e+02 Step Time Lambda 62900 125.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15825e+02 2.07187e+02 6.82828e+04 1.29194e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07293e+03 -2.49226e+02 -3.87188e+04 3.61026e+04 6.58556e+03 Total Energy Temperature Pressure (bar) 4.26882e+04 3.01982e+02 3.56824e+02 Step Time Lambda 63000 126.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12660e+02 1.87814e+02 6.82828e+04 1.29833e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.39165e+03 -2.49226e+02 -3.76342e+04 3.64899e+04 6.32481e+03 Total Energy Temperature Pressure (bar) 4.28147e+04 2.90025e+02 -4.31865e+02 Step Time Lambda 63100 126.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31885e+02 1.94005e+02 6.82828e+04 1.28305e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73369e+03 -2.49226e+02 -3.80733e+04 3.64029e+04 6.50167e+03 Total Energy Temperature Pressure (bar) 4.29045e+04 2.98135e+02 -4.21815e+02 Step Time Lambda 63200 126.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40881e+02 2.05169e+02 6.82828e+04 1.28025e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.15070e+03 -2.49226e+02 -3.87093e+04 3.62012e+04 6.59158e+03 Total Energy Temperature Pressure (bar) 4.27928e+04 3.02258e+02 3.36411e+02 Step Time Lambda 63300 126.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30017e+02 1.94279e+02 6.82828e+04 1.25969e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.53844e+03 -2.49226e+02 -3.79953e+04 3.62607e+04 6.57498e+03 Total Energy Temperature Pressure (bar) 4.28357e+04 3.01497e+02 -1.25268e+03 Step Time Lambda 63400 126.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14973e+02 1.79311e+02 6.82828e+04 1.29190e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84070e+03 -2.49226e+02 -3.83502e+04 3.62102e+04 6.51710e+03 Total Energy Temperature Pressure (bar) 4.27273e+04 2.98843e+02 -9.39070e+01 Step Time Lambda 63500 127.00001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10813e+02 1.89960e+02 6.82828e+04 1.28341e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99011e+03 -2.49226e+02 -3.86397e+04 3.60682e+04 6.64820e+03 Total Energy Temperature Pressure (bar) 4.27163e+04 3.04854e+02 8.40747e+00 Step Time Lambda 63600 127.20000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26175e+02 2.02357e+02 6.82828e+04 1.28972e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.04877e+03 -2.49226e+02 -3.88795e+04 3.59210e+04 6.79228e+03 Total Energy Temperature Pressure (bar) 4.27133e+04 3.11461e+02 2.31238e+02 Step Time Lambda 63700 127.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26516e+02 1.82109e+02 6.82828e+04 1.27951e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90535e+03 -2.49226e+02 -3.85201e+04 3.61070e+04 6.51880e+03 Total Energy Temperature Pressure (bar) 4.26258e+04 2.98921e+02 -1.08843e+01 Step Time Lambda 63800 127.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00714e+02 1.86201e+02 6.82828e+04 1.30531e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.04586e+03 -2.49226e+02 -3.84858e+04 3.62859e+04 6.45355e+03 Total Energy Temperature Pressure (bar) 4.27394e+04 2.95928e+02 7.43614e+02 Step Time Lambda 63900 127.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01050e+02 1.90024e+02 6.82828e+04 1.29926e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.54034e+03 -2.49226e+02 -3.81048e+04 3.61594e+04 6.60909e+03 Total Energy Temperature Pressure (bar) 4.27685e+04 3.03061e+02 -5.92040e+02 Step Time Lambda 64000 128.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.91611e+02 1.71622e+02 6.82828e+04 1.29814e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72139e+03 -2.49226e+02 -3.83396e+04 3.60767e+04 6.69558e+03 Total Energy Temperature Pressure (bar) 4.27723e+04 3.07027e+02 -2.53208e+02 Step Time Lambda 64100 128.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.74122e+02 1.85044e+02 6.82828e+04 1.30911e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84546e+03 -2.49226e+02 -3.84487e+04 3.60986e+04 6.63116e+03 Total Energy Temperature Pressure (bar) 4.27297e+04 3.04073e+02 6.17348e+02 Step Time Lambda 64200 128.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30127e+02 1.95357e+02 6.82828e+04 1.27582e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92695e+03 -2.49226e+02 -3.86985e+04 3.59633e+04 6.67442e+03 Total Energy Temperature Pressure (bar) 4.26377e+04 3.06057e+02 -1.15834e+02 Step Time Lambda 64300 128.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19032e+02 1.88147e+02 6.82828e+04 1.28709e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76940e+03 -2.49226e+02 -3.86466e+04 3.58506e+04 6.76495e+03 Total Energy Temperature Pressure (bar) 4.26156e+04 3.10208e+02 -5.34256e+02 Step Time Lambda 64400 128.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18526e+02 1.90098e+02 6.82828e+04 1.27639e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86139e+03 -2.49226e+02 -3.84524e+04 3.61276e+04 6.50005e+03 Total Energy Temperature Pressure (bar) 4.26277e+04 2.98061e+02 -3.22604e+02 Step Time Lambda 64500 129.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97605e+02 1.95754e+02 6.82828e+04 1.29814e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76462e+03 -2.49226e+02 -3.84154e+04 3.60743e+04 6.51171e+03 Total Energy Temperature Pressure (bar) 4.25860e+04 2.98595e+02 -2.34524e+02 Step Time Lambda 64600 129.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14531e+02 1.94525e+02 6.82828e+04 1.29184e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01579e+03 -2.49226e+02 -3.86235e+04 3.61267e+04 6.59149e+03 Total Energy Temperature Pressure (bar) 4.27182e+04 3.02254e+02 -9.66461e+00 Step Time Lambda 64700 129.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99477e+02 1.93031e+02 6.82828e+04 1.28598e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83619e+03 -2.49226e+02 -3.85571e+04 3.59911e+04 6.67743e+03 Total Energy Temperature Pressure (bar) 4.26685e+04 3.06195e+02 -1.42975e+02 Step Time Lambda 64800 129.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04608e+02 1.74387e+02 6.82828e+04 1.26770e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63632e+03 -2.49226e+02 -3.82537e+04 3.60628e+04 6.58665e+03 Total Energy Temperature Pressure (bar) 4.26495e+04 3.02032e+02 -5.84380e+02 Step Time Lambda 64900 129.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29040e+02 2.09303e+02 6.82828e+04 1.29326e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.20850e+03 -2.49226e+02 -3.87849e+04 3.61888e+04 6.51502e+03 Total Energy Temperature Pressure (bar) 4.27038e+04 2.98747e+02 6.38459e+02 Step Time Lambda 65000 130.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25174e+02 1.95996e+02 6.82828e+04 1.28594e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94784e+03 -2.49226e+02 -3.84240e+04 3.62645e+04 6.47671e+03 Total Energy Temperature Pressure (bar) 4.27412e+04 2.96991e+02 -2.68488e+02 Step Time Lambda 65100 130.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26438e+02 2.02162e+02 6.82828e+04 1.27917e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90319e+03 -2.49226e+02 -3.83434e+04 3.63011e+04 6.48818e+03 Total Energy Temperature Pressure (bar) 4.27893e+04 2.97516e+02 -1.22957e+02 Step Time Lambda 65200 130.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33865e+02 1.65136e+02 6.82828e+04 1.26147e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70982e+03 -2.49226e+02 -3.82561e+04 3.61478e+04 6.65287e+03 Total Energy Temperature Pressure (bar) 4.28006e+04 3.05069e+02 -8.74633e+02 Step Time Lambda 65300 130.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96700e+02 1.87234e+02 6.82828e+04 1.29014e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66448e+03 -2.49226e+02 -3.81336e+04 3.62385e+04 6.55485e+03 Total Energy Temperature Pressure (bar) 4.27934e+04 3.00574e+02 -3.11546e+02 Step Time Lambda 65400 130.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34350e+02 1.83171e+02 6.82828e+04 1.28692e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.06197e+03 -2.49226e+02 -3.84948e+04 3.63052e+04 6.42017e+03 Total Energy Temperature Pressure (bar) 4.27253e+04 2.94398e+02 4.95041e+02 Step Time Lambda 65500 131.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.99804e+02 1.83185e+02 6.82828e+04 1.28472e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69672e+03 -2.49226e+02 -3.83795e+04 3.60184e+04 6.62832e+03 Total Energy Temperature Pressure (bar) 4.26468e+04 3.03943e+02 -3.33908e+02 Step Time Lambda 65600 131.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04621e+02 2.25278e+02 6.82828e+04 1.31663e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60756e+03 -2.49226e+02 -3.81510e+04 3.62366e+04 6.55553e+03 Total Energy Temperature Pressure (bar) 4.27922e+04 3.00605e+02 -1.38020e+02 Step Time Lambda 65700 131.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33663e+02 1.99981e+02 6.82828e+04 1.28646e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72526e+03 -2.49226e+02 -3.82453e+04 3.62336e+04 6.57401e+03 Total Energy Temperature Pressure (bar) 4.28076e+04 3.01452e+02 -3.91114e+02 Step Time Lambda 65800 131.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03039e+02 2.10743e+02 6.82828e+04 1.30560e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59050e+03 -2.49226e+02 -3.80016e+04 3.63418e+04 6.53803e+03 Total Energy Temperature Pressure (bar) 4.28799e+04 2.99802e+02 -2.14852e+02 Step Time Lambda 65900 131.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93391e+02 1.91810e+02 6.82828e+04 1.30018e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74337e+03 -2.49226e+02 -3.82534e+04 3.62089e+04 6.53253e+03 Total Energy Temperature Pressure (bar) 4.27414e+04 2.99550e+02 -1.03955e+01 Step Time Lambda 66000 132.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14466e+02 1.79592e+02 6.82828e+04 1.26727e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.57055e+03 -2.49226e+02 -3.80341e+04 3.62314e+04 6.56465e+03 Total Energy Temperature Pressure (bar) 4.27960e+04 3.01023e+02 -7.07271e+02 Step Time Lambda 66100 132.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01163e+02 1.92127e+02 6.82828e+04 1.30135e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83768e+03 -2.49226e+02 -3.82843e+04 3.62816e+04 6.54482e+03 Total Energy Temperature Pressure (bar) 4.28264e+04 3.00114e+02 1.33281e+02 Step Time Lambda 66200 132.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.53220e+02 1.74319e+02 6.82828e+04 1.24446e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69701e+03 -2.49226e+02 -3.83291e+04 3.60735e+04 6.79171e+03 Total Energy Temperature Pressure (bar) 4.28652e+04 3.11435e+02 -1.39378e+03 Step Time Lambda 66300 132.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.43619e+02 1.97826e+02 6.82828e+04 1.24479e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61698e+03 -2.49226e+02 -3.81474e+04 3.61893e+04 6.60428e+03 Total Energy Temperature Pressure (bar) 4.27936e+04 3.02840e+02 -1.58547e+03 Step Time Lambda 66400 132.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.38184e+02 2.03256e+02 6.82828e+04 1.26209e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.52934e+03 -2.49226e+02 -3.79387e+04 3.63277e+04 6.48232e+03 Total Energy Temperature Pressure (bar) 4.28100e+04 2.97248e+02 -1.34633e+03 Step Time Lambda 66500 133.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.50577e+02 1.95547e+02 6.82828e+04 1.24920e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62040e+03 -2.49226e+02 -3.80554e+04 3.62939e+04 6.58562e+03 Total Energy Temperature Pressure (bar) 4.28795e+04 3.01985e+02 -1.27290e+03 Step Time Lambda 66600 133.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13732e+02 2.12766e+02 6.82828e+04 1.27562e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92530e+03 -2.49226e+02 -3.83648e+04 3.62961e+04 6.43384e+03 Total Energy Temperature Pressure (bar) 4.27300e+04 2.95025e+02 -1.32025e+02 Step Time Lambda 66700 133.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14490e+02 1.91910e+02 6.82828e+04 1.27906e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.17096e+03 -2.49226e+02 -3.88546e+04 3.60354e+04 6.59617e+03 Total Energy Temperature Pressure (bar) 4.26316e+04 3.02469e+02 2.53936e+02 Step Time Lambda 66800 133.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.94747e+02 1.75087e+02 6.82828e+04 1.28045e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93174e+03 -2.49226e+02 -3.86152e+04 3.60004e+04 6.64032e+03 Total Energy Temperature Pressure (bar) 4.26407e+04 3.04493e+02 -3.50550e+01 Step Time Lambda 66900 133.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.35396e+02 1.88247e+02 6.82828e+04 1.27291e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81804e+03 -2.49226e+02 -3.86286e+04 3.59196e+04 6.70416e+03 Total Energy Temperature Pressure (bar) 4.26237e+04 3.07420e+02 -7.06181e+02 Step Time Lambda 67000 134.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.41163e+02 2.06385e+02 6.82828e+04 1.27047e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81916e+03 -2.49226e+02 -3.84114e+04 3.61593e+04 6.54885e+03 Total Energy Temperature Pressure (bar) 4.27082e+04 3.00298e+02 -7.33915e+02 Step Time Lambda 67100 134.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12859e+02 2.01172e+02 6.82828e+04 1.28995e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71080e+03 -2.49226e+02 -3.83961e+04 3.60523e+04 6.55798e+03 Total Energy Temperature Pressure (bar) 4.26102e+04 3.00717e+02 -5.21995e+02 Step Time Lambda 67200 134.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90492e+02 1.70860e+02 6.82828e+04 1.28597e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86143e+03 -2.49226e+02 -3.84684e+04 3.60739e+04 6.63978e+03 Total Energy Temperature Pressure (bar) 4.27137e+04 3.04468e+02 1.19415e+02 Step Time Lambda 67300 134.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49615e+02 2.11106e+02 6.82828e+04 1.26555e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88107e+03 -2.49226e+02 -3.85394e+04 3.61015e+04 6.60029e+03 Total Energy Temperature Pressure (bar) 4.27018e+04 3.02657e+02 -6.90864e+02 Step Time Lambda 67400 134.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30345e+02 1.95784e+02 6.82828e+04 1.28235e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79988e+03 -2.49226e+02 -3.82818e+04 3.62601e+04 6.48244e+03 Total Energy Temperature Pressure (bar) 4.27425e+04 2.97253e+02 -4.20122e+02 Step Time Lambda 67500 135.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07652e+02 2.04088e+02 6.82828e+04 1.29459e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99837e+03 -2.49226e+02 -3.85687e+04 3.61696e+04 6.61170e+03 Total Energy Temperature Pressure (bar) 4.27813e+04 3.03181e+02 2.49540e+02 Step Time Lambda 67600 135.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05599e+02 2.22764e+02 6.82828e+04 1.30387e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71599e+03 -2.49226e+02 -3.83493e+04 3.61324e+04 6.55895e+03 Total Energy Temperature Pressure (bar) 4.26914e+04 3.00762e+02 -3.20873e+02 Step Time Lambda 67700 135.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.73633e+02 2.12823e+02 6.82828e+04 1.38993e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83275e+03 -2.49226e+02 -3.86956e+04 3.59471e+04 6.75435e+03 Total Energy Temperature Pressure (bar) 4.27014e+04 3.09722e+02 1.34336e+03 Step Time Lambda 67800 135.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85876e+02 2.30797e+02 6.82828e+04 1.32176e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81937e+03 -2.49226e+02 -3.84413e+04 3.61501e+04 6.51985e+03 Total Energy Temperature Pressure (bar) 4.26699e+04 2.98969e+02 4.29775e+02 Step Time Lambda 67900 135.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89522e+02 2.22172e+02 6.82828e+04 1.31612e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93456e+03 -2.49226e+02 -3.87162e+04 3.59798e+04 6.59665e+03 Total Energy Temperature Pressure (bar) 4.25764e+04 3.02491e+02 4.60935e+02 Step Time Lambda 68000 136.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05905e+02 1.84850e+02 6.82828e+04 1.29652e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98921e+03 -2.49226e+02 -3.87858e+04 3.59243e+04 6.60742e+03 Total Energy Temperature Pressure (bar) 4.25317e+04 3.02984e+02 2.84939e+02 Step Time Lambda 68100 136.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.41414e+02 1.99301e+02 6.82828e+04 1.26129e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94446e+03 -2.49226e+02 -3.84569e+04 3.62231e+04 6.43994e+03 Total Energy Temperature Pressure (bar) 4.26630e+04 2.95305e+02 -5.23480e+02 Step Time Lambda 68200 136.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21452e+02 2.21897e+02 6.82828e+04 1.27550e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97240e+03 -2.49226e+02 -3.86229e+04 3.61020e+04 6.60801e+03 Total Energy Temperature Pressure (bar) 4.27100e+04 3.03012e+02 -1.84647e+02 Step Time Lambda 68300 136.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34559e+02 1.91950e+02 6.82828e+04 1.27145e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66289e+03 -2.49226e+02 -3.81443e+04 3.62501e+04 6.54390e+03 Total Energy Temperature Pressure (bar) 4.27940e+04 3.00072e+02 -6.95634e+02 Step Time Lambda 68400 136.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10983e+02 1.91277e+02 6.82828e+04 1.30123e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.58440e+03 -2.49226e+02 -3.81705e+04 3.61509e+04 6.60599e+03 Total Energy Temperature Pressure (bar) 4.27569e+04 3.02919e+02 -2.95088e+02 Step Time Lambda 68500 137.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.53455e+02 1.86285e+02 6.82828e+04 1.25875e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.51940e+03 -2.49226e+02 -3.79958e+04 3.62556e+04 6.51770e+03 Total Energy Temperature Pressure (bar) 4.27733e+04 2.98870e+02 -1.32411e+03 Step Time Lambda 68600 137.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08889e+02 2.15882e+02 6.82828e+04 1.29857e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80983e+03 -2.49226e+02 -3.83186e+04 3.62481e+04 6.57958e+03 Total Energy Temperature Pressure (bar) 4.28277e+04 3.01708e+02 -2.36084e+02 Step Time Lambda 68700 137.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29491e+02 1.84447e+02 6.82828e+04 1.26805e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91467e+03 -2.49226e+02 -3.84567e+04 3.61735e+04 6.64636e+03 Total Energy Temperature Pressure (bar) 4.28199e+04 3.04770e+02 -3.28761e+02 Step Time Lambda 68800 137.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13249e+02 1.87178e+02 6.82828e+04 1.29039e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02205e+03 -2.49226e+02 -3.86046e+04 3.61418e+04 6.66273e+03 Total Energy Temperature Pressure (bar) 4.28046e+04 3.05521e+02 -1.80270e+00 Step Time Lambda 68900 137.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29772e+02 1.84114e+02 6.82828e+04 1.30465e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85311e+03 -2.49226e+02 -3.82832e+04 3.63220e+04 6.49473e+03 Total Energy Temperature Pressure (bar) 4.28167e+04 2.97817e+02 3.90995e+02 Step Time Lambda 69000 138.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25254e+02 1.94132e+02 6.82828e+04 1.26541e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84248e+03 -2.49226e+02 -3.83326e+04 3.62283e+04 6.68667e+03 Total Energy Temperature Pressure (bar) 4.29149e+04 3.06619e+02 -5.66603e+02 Step Time Lambda 69100 138.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11989e+02 1.93318e+02 6.82828e+04 1.29046e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91586e+03 -2.49226e+02 -3.84326e+04 3.62126e+04 6.59414e+03 Total Energy Temperature Pressure (bar) 4.28067e+04 3.02375e+02 1.68565e+02 Step Time Lambda 69200 138.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15217e+02 1.83743e+02 6.82828e+04 1.26057e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85219e+03 -2.49226e+02 -3.83450e+04 3.62003e+04 6.56158e+03 Total Energy Temperature Pressure (bar) 4.27619e+04 3.00882e+02 -4.94302e+02 Step Time Lambda 69300 138.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29994e+02 1.93388e+02 6.82828e+04 1.25569e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91340e+03 -2.49226e+02 -3.87206e+04 3.59055e+04 6.82442e+03 Total Energy Temperature Pressure (bar) 4.27299e+04 3.12935e+02 -8.07030e+02 Step Time Lambda 69400 138.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25043e+02 1.75359e+02 6.82828e+04 1.27454e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01003e+03 -2.49226e+02 -3.87717e+04 3.59468e+04 6.72202e+03 Total Energy Temperature Pressure (bar) 4.26688e+04 3.08239e+02 -1.77408e+02 Step Time Lambda 69500 139.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26324e+02 1.72543e+02 6.82828e+04 1.27598e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.04181e+03 -2.49226e+02 -3.87112e+04 3.60390e+04 6.60549e+03 Total Energy Temperature Pressure (bar) 4.26445e+04 3.02896e+02 -2.35544e+02 Step Time Lambda 69600 139.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98497e+02 1.81927e+02 6.82828e+04 1.30238e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83013e+03 -2.49226e+02 -3.85322e+04 3.60143e+04 6.57106e+03 Total Energy Temperature Pressure (bar) 4.25853e+04 3.01317e+02 7.38703e+01 Step Time Lambda 69700 139.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03251e+02 1.88911e+02 6.82828e+04 1.28143e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69403e+03 -2.49226e+02 -3.82452e+04 3.61560e+04 6.52830e+03 Total Energy Temperature Pressure (bar) 4.26843e+04 2.99356e+02 -6.08010e+02 Step Time Lambda 69800 139.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93465e+02 1.73845e+02 6.82828e+04 1.29652e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72997e+03 -2.49226e+02 -3.82867e+04 3.61407e+04 6.59531e+03 Total Energy Temperature Pressure (bar) 4.27360e+04 3.02429e+02 -2.27490e+02 Step Time Lambda 69900 139.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31906e+02 1.99200e+02 6.82828e+04 1.26823e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.37865e+03 -2.49226e+02 -3.79063e+04 3.62052e+04 6.57523e+03 Total Energy Temperature Pressure (bar) 4.27805e+04 3.01508e+02 -1.39513e+03 Step Time Lambda 70000 140.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.73876e+02 1.85943e+02 6.82828e+04 1.32197e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79334e+03 -2.49226e+02 -3.83194e+04 3.61892e+04 6.61586e+03 Total Energy Temperature Pressure (bar) 4.28051e+04 3.03371e+02 6.68867e+02 Step Time Lambda 70100 140.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49707e+02 1.79029e+02 6.82828e+04 1.26146e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79554e+03 -2.49226e+02 -3.81996e+04 3.63197e+04 6.59862e+03 Total Energy Temperature Pressure (bar) 4.29183e+04 3.02581e+02 -5.11264e+02 Step Time Lambda 70200 140.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.38019e+02 1.97225e+02 6.82828e+04 1.27456e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82430e+03 -2.49226e+02 -3.85960e+04 3.59717e+04 6.75334e+03 Total Energy Temperature Pressure (bar) 4.27250e+04 3.09675e+02 -6.16072e+02 Step Time Lambda 70300 140.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28146e+02 1.97312e+02 6.82828e+04 1.30392e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01626e+03 -2.49226e+02 -3.86470e+04 3.61322e+04 6.47416e+03 Total Energy Temperature Pressure (bar) 4.26063e+04 2.96874e+02 3.86060e+02 Step Time Lambda 70400 140.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21780e+02 2.00534e+02 6.82828e+04 1.27812e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07330e+03 -2.49226e+02 -3.89452e+04 3.58621e+04 6.72082e+03 Total Energy Temperature Pressure (bar) 4.25829e+04 3.08184e+02 -1.96482e+02 Step Time Lambda 70500 141.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95779e+02 2.08018e+02 6.82828e+04 1.31599e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63286e+03 -2.49226e+02 -3.83393e+04 3.60469e+04 6.51845e+03 Total Energy Temperature Pressure (bar) 4.25653e+04 2.98905e+02 -2.91275e+02 Step Time Lambda 70600 141.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14650e+02 1.93419e+02 6.82828e+04 1.29462e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64833e+03 -2.49226e+02 -3.82620e+04 3.61226e+04 6.57053e+03 Total Energy Temperature Pressure (bar) 4.26931e+04 3.01293e+02 -4.90454e+02 Step Time Lambda 70700 141.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36580e+02 1.82142e+02 6.82828e+04 1.25899e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76346e+03 -2.49226e+02 -3.84570e+04 3.60177e+04 6.65161e+03 Total Energy Temperature Pressure (bar) 4.26693e+04 3.05011e+02 -8.62048e+02 Step Time Lambda 70800 141.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20575e+02 2.21821e+02 6.82828e+04 1.28072e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93101e+03 -2.49226e+02 -3.85854e+04 3.61023e+04 6.58843e+03 Total Energy Temperature Pressure (bar) 4.26907e+04 3.02113e+02 -3.93031e+02 Step Time Lambda 70900 141.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.62160e+02 2.24074e+02 6.82828e+04 1.22513e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97019e+03 -2.49226e+02 -3.85598e+04 3.61553e+04 6.60195e+03 Total Energy Temperature Pressure (bar) 4.27572e+04 3.02734e+02 -1.07122e+03 Step Time Lambda 71000 142.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.45665e+02 2.12136e+02 6.82828e+04 1.28145e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01507e+03 -2.49226e+02 -3.86473e+04 3.61406e+04 6.65630e+03 Total Energy Temperature Pressure (bar) 4.27969e+04 3.05226e+02 -1.26254e+02 Step Time Lambda 71100 142.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98806e+02 2.15973e+02 6.82828e+04 1.31210e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02462e+03 -2.49226e+02 -3.85636e+04 3.62215e+04 6.45309e+03 Total Energy Temperature Pressure (bar) 4.26746e+04 2.95907e+02 6.50500e+02 Step Time Lambda 71200 142.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90957e+02 2.02179e+02 6.82828e+04 1.32674e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64316e+03 -2.49226e+02 -3.82988e+04 3.60977e+04 6.51591e+03 Total Energy Temperature Pressure (bar) 4.26137e+04 2.98788e+02 -7.68936e+00 Step Time Lambda 71300 142.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03346e+02 2.06789e+02 6.82828e+04 1.28978e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81648e+03 -2.49226e+02 -3.84216e+04 3.61284e+04 6.59123e+03 Total Energy Temperature Pressure (bar) 4.27196e+04 3.02242e+02 -3.52327e+02 Step Time Lambda 71400 142.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13220e+02 2.10581e+02 6.82828e+04 1.30097e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.57583e+03 -2.49226e+02 -3.82190e+04 3.61152e+04 6.70505e+03 Total Energy Temperature Pressure (bar) 4.28202e+04 3.07461e+02 -4.76504e+02 Step Time Lambda 71500 143.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.38128e+02 2.13853e+02 6.82828e+04 1.27447e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86425e+03 -2.49226e+02 -3.85219e+04 3.61023e+04 6.62255e+03 Total Energy Temperature Pressure (bar) 4.27249e+04 3.03678e+02 -3.23540e+02 Step Time Lambda 71600 143.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.38464e+02 1.96282e+02 6.82828e+04 1.28281e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90972e+03 -2.49226e+02 -3.85451e+04 3.61157e+04 6.48258e+03 Total Energy Temperature Pressure (bar) 4.25983e+04 2.97260e+02 -2.27969e+02 Step Time Lambda 71700 143.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37148e+02 1.83134e+02 6.82828e+04 1.27672e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70091e+03 -2.49226e+02 -3.83508e+04 3.60807e+04 6.54517e+03 Total Energy Temperature Pressure (bar) 4.26259e+04 3.00130e+02 -6.93303e+02 Step Time Lambda 71800 143.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.81397e+02 1.96543e+02 6.82828e+04 1.26453e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.56456e+03 -2.49226e+02 -3.82741e+04 3.60665e+04 6.49593e+03 Total Energy Temperature Pressure (bar) 4.25624e+04 2.97872e+02 -1.80297e+03 Step Time Lambda 71900 143.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02788e+02 1.97277e+02 6.82828e+04 1.30882e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.27405e+03 -2.49226e+02 -3.92275e+04 3.57890e+04 6.69081e+03 Total Energy Temperature Pressure (bar) 4.24798e+04 3.06808e+02 6.92930e+02 Step Time Lambda 72000 144.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89410e+02 2.29666e+02 6.82828e+04 1.31793e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76834e+03 -2.49226e+02 -3.84700e+04 3.60689e+04 6.52125e+03 Total Energy Temperature Pressure (bar) 4.25901e+04 2.99033e+02 1.76780e+02 Step Time Lambda 72100 144.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27913e+02 2.08043e+02 6.82828e+04 1.28740e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77178e+03 -2.49226e+02 -3.85358e+04 3.59929e+04 6.61958e+03 Total Energy Temperature Pressure (bar) 4.26125e+04 3.03542e+02 -4.28450e+02 Step Time Lambda 72200 144.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28296e+02 1.92684e+02 6.82828e+04 1.27412e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94302e+03 -2.49226e+02 -3.86926e+04 3.59790e+04 6.62743e+03 Total Energy Temperature Pressure (bar) 4.26065e+04 3.03902e+02 -2.96722e+02 Step Time Lambda 72300 144.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.54153e+02 1.98244e+02 6.82828e+04 1.24684e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86338e+03 -2.49226e+02 -3.84748e+04 3.61213e+04 6.53290e+03 Total Energy Temperature Pressure (bar) 4.26542e+04 2.99567e+02 -9.79626e+02 Step Time Lambda 72400 144.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20835e+02 1.83322e+02 6.82828e+04 1.30505e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70426e+03 -2.49226e+02 -3.84546e+04 3.59925e+04 6.61094e+03 Total Energy Temperature Pressure (bar) 4.26034e+04 3.03146e+02 -2.49390e+02 Step Time Lambda 72500 145.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17030e+02 1.93971e+02 6.82828e+04 1.29165e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63573e+03 -2.49226e+02 -3.84713e+04 3.59006e+04 6.74889e+03 Total Energy Temperature Pressure (bar) 4.26495e+04 3.09471e+02 -8.42298e+02 Step Time Lambda 72600 145.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05891e+02 1.89762e+02 6.82828e+04 1.27377e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68177e+03 -2.49226e+02 -3.83317e+04 3.60530e+04 6.57436e+03 Total Energy Temperature Pressure (bar) 4.26274e+04 3.01468e+02 -5.55271e+02 Step Time Lambda 72700 145.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23193e+02 1.84532e+02 6.82828e+04 1.29865e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84448e+03 -2.49226e+02 -3.83971e+04 3.61873e+04 6.58676e+03 Total Energy Temperature Pressure (bar) 4.27741e+04 3.02037e+02 5.84473e+01 Step Time Lambda 72800 145.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40158e+02 2.08659e+02 6.82828e+04 1.27255e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74132e+03 -2.49226e+02 -3.83992e+04 3.60971e+04 6.73490e+03 Total Energy Temperature Pressure (bar) 4.28320e+04 3.08830e+02 -5.58612e+02 Step Time Lambda 72900 145.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23135e+02 1.84731e+02 6.82828e+04 1.30200e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.16536e+03 -2.49226e+02 -3.90002e+04 3.59086e+04 6.70317e+03 Total Energy Temperature Pressure (bar) 4.26118e+04 3.07375e+02 6.21066e+02 Step Time Lambda 73000 146.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.62035e+02 2.04767e+02 6.82828e+04 1.26247e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83884e+03 -2.49226e+02 -3.83648e+04 3.62369e+04 6.53009e+03 Total Energy Temperature Pressure (bar) 4.27669e+04 2.99438e+02 -9.78086e+02 Step Time Lambda 73100 146.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33992e+02 2.01233e+02 6.82828e+04 1.27943e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69355e+03 -2.49226e+02 -3.82633e+04 3.61785e+04 6.55994e+03 Total Energy Temperature Pressure (bar) 4.27384e+04 3.00807e+02 -6.92378e+02 Step Time Lambda 73200 146.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.53221e+02 1.92683e+02 6.82828e+04 1.26816e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.21556e+03 -2.49226e+02 -3.88738e+04 3.60894e+04 6.57385e+03 Total Energy Temperature Pressure (bar) 4.26633e+04 3.01445e+02 2.07267e+01 Step Time Lambda 73300 146.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37832e+02 2.10507e+02 6.82828e+04 1.26762e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91043e+03 -2.49226e+02 -3.85189e+04 3.61410e+04 6.49508e+03 Total Energy Temperature Pressure (bar) 4.26361e+04 2.97833e+02 -2.91772e+02 Step Time Lambda 73400 146.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34314e+02 1.83366e+02 6.82828e+04 1.25255e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91664e+03 -2.49226e+02 -3.84974e+04 3.61230e+04 6.66178e+03 Total Energy Temperature Pressure (bar) 4.27848e+04 3.05477e+02 -3.85018e+02 Step Time Lambda 73500 147.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42812e+02 1.79999e+02 6.82828e+04 1.26217e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93059e+03 -2.49226e+02 -3.84601e+04 3.61891e+04 6.55328e+03 Total Energy Temperature Pressure (bar) 4.27423e+04 3.00502e+02 -4.24147e+02 Step Time Lambda 73600 147.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42723e+02 1.94154e+02 6.82828e+04 1.25288e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.15937e+03 -2.49226e+02 -3.88989e+04 3.59837e+04 6.68634e+03 Total Energy Temperature Pressure (bar) 4.26701e+04 3.06603e+02 -1.65722e+02 Step Time Lambda 73700 147.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01867e+02 1.81388e+02 6.82828e+04 1.27918e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97583e+03 -2.49226e+02 -3.87630e+04 3.59088e+04 6.64947e+03 Total Energy Temperature Pressure (bar) 4.25583e+04 3.04913e+02 -7.70893e+01 Step Time Lambda 73800 147.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.59891e+02 1.90490e+02 6.82828e+04 1.23561e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.40531e+03 -2.49226e+02 -3.91900e+04 3.59349e+04 6.58177e+03 Total Energy Temperature Pressure (bar) 4.25167e+04 3.01808e+02 -2.18338e+02 Step Time Lambda 73900 147.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.80163e+02 1.90197e+02 6.82828e+04 1.23171e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03795e+03 -2.49226e+02 -3.87641e+04 3.60094e+04 6.57871e+03 Total Energy Temperature Pressure (bar) 4.25882e+04 3.01668e+02 -1.15801e+03 Step Time Lambda 74000 148.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25951e+02 1.71863e+02 6.82828e+04 1.25735e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.06852e+03 -2.49226e+02 -3.86523e+04 3.61049e+04 6.46149e+03 Total Energy Temperature Pressure (bar) 4.25664e+04 2.96293e+02 -3.19536e+02 Step Time Lambda 74100 148.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29481e+02 1.87881e+02 6.82828e+04 1.27079e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96572e+03 -2.49226e+02 -3.86163e+04 3.60711e+04 6.59062e+03 Total Energy Temperature Pressure (bar) 4.26617e+04 3.02214e+02 -1.85754e+02 Step Time Lambda 74200 148.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23651e+02 1.99334e+02 6.82828e+04 1.27843e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69362e+03 -2.49226e+02 -3.83385e+04 3.60901e+04 6.62825e+03 Total Energy Temperature Pressure (bar) 4.27183e+04 3.03940e+02 -6.19436e+02 Step Time Lambda 74300 148.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.81886e+02 1.92278e+02 6.82828e+04 1.25323e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66354e+03 -2.49226e+02 -3.80216e+04 3.64029e+04 6.42668e+03 Total Energy Temperature Pressure (bar) 4.28296e+04 2.94696e+02 -1.31211e+03 Step Time Lambda 74400 148.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.54696e+02 1.96373e+02 6.82828e+04 1.25702e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62535e+03 -2.49226e+02 -3.83275e+04 3.60395e+04 6.74069e+03 Total Energy Temperature Pressure (bar) 4.27802e+04 3.09095e+02 -1.44998e+03 Step Time Lambda 74500 149.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31454e+02 1.91436e+02 6.82828e+04 1.25982e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.17188e+03 -2.49226e+02 -3.87692e+04 3.61190e+04 6.57760e+03 Total Energy Temperature Pressure (bar) 4.26966e+04 3.01617e+02 -1.42632e+02 Step Time Lambda 74600 149.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19242e+02 1.91497e+02 6.82828e+04 1.28495e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99001e+03 -2.49226e+02 -3.85582e+04 3.61610e+04 6.55824e+03 Total Energy Temperature Pressure (bar) 4.27193e+04 3.00729e+02 1.90757e+01 Step Time Lambda 74700 149.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13247e+02 2.18005e+02 6.82828e+04 1.28611e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89841e+03 -2.49226e+02 -3.87767e+04 3.58727e+04 6.77360e+03 Total Energy Temperature Pressure (bar) 4.26463e+04 3.10605e+02 -4.33687e+02 Step Time Lambda 74800 149.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34077e+02 2.02592e+02 6.82828e+04 1.26529e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85910e+03 -2.49226e+02 -3.86624e+04 3.59322e+04 6.56560e+03 Total Energy Temperature Pressure (bar) 4.24978e+04 3.01067e+02 -7.57724e+02 Step Time Lambda 74900 149.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49510e+02 1.89185e+02 6.82828e+04 1.23385e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73471e+03 -2.49226e+02 -3.84285e+04 3.60123e+04 6.48172e+03 Total Energy Temperature Pressure (bar) 4.24940e+04 2.97220e+02 -1.62957e+03 Step Time Lambda 75000 150.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42702e+02 1.88293e+02 6.82828e+04 1.25840e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62475e+03 -2.49226e+02 -3.81199e+04 3.62278e+04 6.48800e+03 Total Energy Temperature Pressure (bar) 4.27158e+04 2.97508e+02 -1.38251e+03 Step Time Lambda 75100 150.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.56240e+02 1.91190e+02 6.82828e+04 1.23505e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01777e+03 -2.49226e+02 -3.87231e+04 3.60107e+04 6.66962e+03 Total Energy Temperature Pressure (bar) 4.26803e+04 3.05837e+02 -7.87647e+02 Step Time Lambda 75200 150.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20150e+02 2.12449e+02 6.82828e+04 1.27382e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.02454e+03 -2.49226e+02 -3.86052e+04 3.61593e+04 6.49000e+03 Total Energy Temperature Pressure (bar) 4.26493e+04 2.97600e+02 -5.60834e+01 Step Time Lambda 75300 150.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20557e+02 2.05890e+02 6.82828e+04 1.26071e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79656e+03 -2.49226e+02 -3.84521e+04 3.60652e+04 6.61058e+03 Total Energy Temperature Pressure (bar) 4.26758e+04 3.03129e+02 -9.68673e+02 Step Time Lambda 75400 150.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.55813e+02 2.03845e+02 6.82828e+04 1.22499e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60343e+03 -2.49226e+02 -3.80065e+04 3.63151e+04 6.43762e+03 Total Energy Temperature Pressure (bar) 4.27527e+04 2.95198e+02 -1.70651e+03 Step Time Lambda 75500 151.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27508e+02 2.20536e+02 6.82828e+04 1.26120e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66601e+03 -2.49226e+02 -3.81790e+04 3.62298e+04 6.57753e+03 Total Energy Temperature Pressure (bar) 4.28073e+04 3.01614e+02 -1.15221e+03 Step Time Lambda 75600 151.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.70342e+02 2.00561e+02 6.82828e+04 1.22644e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92367e+03 -2.49226e+02 -3.84563e+04 3.61983e+04 6.58802e+03 Total Energy Temperature Pressure (bar) 4.27863e+04 3.02095e+02 -1.53142e+03 Step Time Lambda 75700 151.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37402e+02 1.96587e+02 6.82828e+04 1.25801e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88832e+03 -2.49226e+02 -3.85183e+04 3.60956e+04 6.67730e+03 Total Energy Temperature Pressure (bar) 4.27729e+04 3.06189e+02 -7.11836e+02 Step Time Lambda 75800 151.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44101e+02 2.12839e+02 6.82828e+04 1.25674e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75386e+03 -2.49226e+02 -3.82540e+04 3.62470e+04 6.47344e+03 Total Energy Temperature Pressure (bar) 4.27205e+04 2.96841e+02 -8.95327e+02 Step Time Lambda 75900 151.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.42083e+02 1.98697e+02 6.82828e+04 1.26394e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63078e+03 -2.49226e+02 -3.81861e+04 3.61830e+04 6.59488e+03 Total Energy Temperature Pressure (bar) 4.27778e+04 3.02410e+02 -1.17289e+03 Step Time Lambda 76000 152.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.46516e+02 2.12512e+02 6.82828e+04 1.25796e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63170e+03 -2.49226e+02 -3.82507e+04 3.61316e+04 6.69886e+03 Total Energy Temperature Pressure (bar) 4.28304e+04 3.07177e+02 -1.16507e+03 Step Time Lambda 76100 152.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30326e+02 2.07753e+02 6.82828e+04 1.27910e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85983e+03 -2.49226e+02 -3.84663e+04 3.61442e+04 6.58055e+03 Total Energy Temperature Pressure (bar) 4.27248e+04 3.01752e+02 -3.22668e+02 Step Time Lambda 76200 152.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40473e+02 2.02781e+02 6.82828e+04 1.27043e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.54824e+03 -2.49226e+02 -3.81336e+04 3.61619e+04 6.65775e+03 Total Energy Temperature Pressure (bar) 4.28196e+04 3.05292e+02 -1.32601e+03 Step Time Lambda 76300 152.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.43492e+02 1.84625e+02 6.82828e+04 1.25836e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98372e+03 -2.49226e+02 -3.84832e+04 3.62205e+04 6.57549e+03 Total Energy Temperature Pressure (bar) 4.27960e+04 3.01520e+02 -5.33926e+02 Step Time Lambda 76400 152.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.47820e+02 2.02656e+02 6.82828e+04 1.27308e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61340e+03 -2.49226e+02 -3.81079e+04 3.62626e+04 6.64441e+03 Total Energy Temperature Pressure (bar) 4.29070e+04 3.04680e+02 -1.15906e+03 Step Time Lambda 76500 153.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06496e+02 2.08491e+02 6.82828e+04 1.31527e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69896e+03 -2.49226e+02 -3.83644e+04 3.60984e+04 6.76756e+03 Total Energy Temperature Pressure (bar) 4.28660e+04 3.10328e+02 -2.98822e+02 Step Time Lambda 76600 153.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09334e+02 1.91485e+02 6.82828e+04 1.30287e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80635e+03 -2.49226e+02 -3.86382e+04 3.59054e+04 6.73423e+03 Total Energy Temperature Pressure (bar) 4.26396e+04 3.08799e+02 4.47820e+01 Step Time Lambda 76700 153.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.48545e+02 1.87969e+02 6.82828e+04 1.27078e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.58028e+03 -2.49226e+02 -3.80446e+04 3.62765e+04 6.43829e+03 Total Energy Temperature Pressure (bar) 4.27148e+04 2.95229e+02 -1.07790e+03 Step Time Lambda 76800 153.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12722e+02 1.94641e+02 6.82828e+04 1.28118e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59468e+03 -2.49226e+02 -3.81127e+04 3.62041e+04 6.53229e+03 Total Energy Temperature Pressure (bar) 4.27364e+04 2.99539e+02 -6.61596e+02 Step Time Lambda 76900 153.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22721e+02 2.17798e+02 6.82828e+04 1.27183e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74397e+03 -2.49226e+02 -3.84308e+04 3.60591e+04 6.63682e+03 Total Energy Temperature Pressure (bar) 4.26959e+04 3.04332e+02 -8.69569e+02 Step Time Lambda 77000 154.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22238e+02 2.05343e+02 6.82828e+04 1.26559e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84146e+03 -2.49226e+02 -3.85485e+04 3.60197e+04 6.63969e+03 Total Energy Temperature Pressure (bar) 4.26594e+04 3.04464e+02 -7.01198e+02 Step Time Lambda 77100 154.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27068e+02 1.77048e+02 6.82828e+04 1.27417e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03665e+03 -2.49226e+02 -3.87788e+04 3.59697e+04 6.57644e+03 Total Energy Temperature Pressure (bar) 4.25461e+04 3.01564e+02 -2.03845e+02 Step Time Lambda 77200 154.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07114e+02 1.99767e+02 6.82828e+04 1.27308e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03644e+03 -2.49226e+02 -3.88453e+04 3.59047e+04 6.61508e+03 Total Energy Temperature Pressure (bar) 4.25197e+04 3.03336e+02 -1.33889e+02 Step Time Lambda 77300 154.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34532e+02 1.92891e+02 6.82828e+04 1.27628e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70540e+03 -2.49226e+02 -3.80988e+04 3.63439e+04 6.29024e+03 Total Energy Temperature Pressure (bar) 4.26341e+04 2.88440e+02 -5.97767e+02 Step Time Lambda 77400 154.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18646e+02 1.99883e+02 6.82828e+04 1.27327e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87512e+03 -2.49226e+02 -3.83519e+04 3.62486e+04 6.43005e+03 Total Energy Temperature Pressure (bar) 4.26787e+04 2.94851e+02 -2.34561e+02 Step Time Lambda 77500 155.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06007e+02 1.76537e+02 6.82828e+04 1.29585e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.52131e+03 -2.49226e+02 -3.78974e+04 3.63359e+04 6.41761e+03 Total Energy Temperature Pressure (bar) 4.27535e+04 2.94281e+02 -2.61204e+02 Step Time Lambda 77600 155.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95295e+02 1.95418e+02 6.82828e+04 1.28920e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87120e+03 -2.49226e+02 -3.84719e+04 3.61128e+04 6.54647e+03 Total Energy Temperature Pressure (bar) 4.26592e+04 3.00189e+02 1.27305e+01 Step Time Lambda 77700 155.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44309e+02 2.04685e+02 6.82828e+04 1.25883e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74747e+03 -2.49226e+02 -3.84122e+04 3.60766e+04 6.60400e+03 Total Energy Temperature Pressure (bar) 4.26806e+04 3.02828e+02 -1.21795e+03 Step Time Lambda 77800 155.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25741e+02 2.03227e+02 6.82828e+04 1.27469e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63629e+03 -2.49226e+02 -3.84226e+04 3.59509e+04 6.65243e+03 Total Energy Temperature Pressure (bar) 4.26033e+04 3.05049e+02 -1.02365e+03 Step Time Lambda 77900 155.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44460e+02 1.79385e+02 6.82828e+04 1.26112e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.25320e+03 -2.49226e+02 -3.86883e+04 3.62834e+04 6.37787e+03 Total Energy Temperature Pressure (bar) 4.26613e+04 2.92458e+02 2.70963e+02 Step Time Lambda 78000 156.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12785e+02 1.81946e+02 6.82828e+04 1.27995e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81252e+03 -2.49226e+02 -3.83759e+04 3.61448e+04 6.48811e+03 Total Energy Temperature Pressure (bar) 4.26329e+04 2.97513e+02 -1.47503e+02 Step Time Lambda 78100 156.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03863e+02 1.70672e+02 6.82828e+04 1.30093e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01708e+03 -2.49226e+02 -3.88463e+04 3.58798e+04 6.68696e+03 Total Energy Temperature Pressure (bar) 4.25668e+04 3.06632e+02 1.99240e+02 Step Time Lambda 78200 156.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28189e+02 1.83243e+02 6.82828e+04 1.26673e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.00685e+03 -2.49226e+02 -3.87463e+04 3.59722e+04 6.65148e+03 Total Energy Temperature Pressure (bar) 4.26237e+04 3.05005e+02 -4.65303e+02 Step Time Lambda 78300 156.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20109e+02 1.99696e+02 6.82828e+04 1.26932e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78711e+03 -2.49226e+02 -3.85599e+04 3.59499e+04 6.65316e+03 Total Energy Temperature Pressure (bar) 4.26031e+04 3.05082e+02 -6.90419e+02 Step Time Lambda 78400 156.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14596e+02 1.82300e+02 6.82828e+04 1.26146e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64970e+03 -2.49226e+02 -3.83639e+04 3.59777e+04 6.63294e+03 Total Energy Temperature Pressure (bar) 4.26107e+04 3.04155e+02 -1.13522e+03 Step Time Lambda 78500 157.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.50850e+02 1.77581e+02 6.82828e+04 1.23457e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92885e+03 -2.49226e+02 -3.84590e+04 3.61664e+04 6.62694e+03 Total Energy Temperature Pressure (bar) 4.27933e+04 3.03879e+02 -9.44124e+02 Step Time Lambda 78600 157.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34141e+02 1.75089e+02 6.82828e+04 1.26258e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97704e+03 -2.49226e+02 -3.83902e+04 3.62922e+04 6.49876e+03 Total Energy Temperature Pressure (bar) 4.27910e+04 2.98002e+02 -1.53647e+02 Step Time Lambda 78700 157.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14228e+02 1.66721e+02 6.82828e+04 1.25928e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.11658e+03 -2.49226e+02 -3.86932e+04 3.60971e+04 6.61217e+03 Total Energy Temperature Pressure (bar) 4.27093e+04 3.03202e+02 1.22141e+02 Step Time Lambda 78800 157.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.51335e+02 1.63815e+02 6.82828e+04 1.23854e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86961e+03 -2.49226e+02 -3.82220e+04 3.63348e+04 6.42218e+03 Total Energy Temperature Pressure (bar) 4.27570e+04 2.94490e+02 -7.06225e+02 Step Time Lambda 78900 157.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40227e+02 1.87437e+02 6.82828e+04 1.26364e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59116e+03 -2.49226e+02 -3.82246e+04 3.60914e+04 6.65144e+03 Total Energy Temperature Pressure (bar) 4.27429e+04 3.05003e+02 -1.22118e+03 Step Time Lambda 79000 158.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.67170e+02 2.13747e+02 6.82828e+04 1.24035e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68660e+03 -2.49226e+02 -3.82111e+04 3.62303e+04 6.63153e+03 Total Energy Temperature Pressure (bar) 4.28619e+04 3.04090e+02 -1.56817e+03 Step Time Lambda 79100 158.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24640e+02 1.94460e+02 6.82828e+04 1.28505e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75109e+03 -2.49226e+02 -3.82475e+04 3.62413e+04 6.64910e+03 Total Energy Temperature Pressure (bar) 4.28904e+04 3.04896e+02 -3.66065e+02 Step Time Lambda 79200 158.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.59521e+02 1.96445e+02 6.82828e+04 1.24834e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61237e+03 -2.49226e+02 -3.82756e+04 3.60746e+04 6.71012e+03 Total Energy Temperature Pressure (bar) 4.27848e+04 3.07694e+02 -1.47242e+03 Step Time Lambda 79300 158.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.48719e+02 2.02800e+02 6.82828e+04 1.25776e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72350e+03 -2.49226e+02 -3.80466e+04 3.64197e+04 6.42873e+03 Total Energy Temperature Pressure (bar) 4.28484e+04 2.94790e+02 -9.04846e+02 Step Time Lambda 79400 158.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.47834e+02 1.59187e+02 6.82828e+04 1.24776e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62009e+03 -2.49226e+02 -3.82508e+04 3.60577e+04 6.77628e+03 Total Energy Temperature Pressure (bar) 4.28339e+04 3.10727e+02 -1.48406e+03 Step Time Lambda 79500 159.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.45639e+02 1.64432e+02 6.82828e+04 1.25254e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75560e+03 -2.49226e+02 -3.83235e+04 3.61282e+04 6.61452e+03 Total Energy Temperature Pressure (bar) 4.27428e+04 3.03310e+02 -7.74087e+02 Step Time Lambda 79600 159.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19878e+02 1.68459e+02 6.82828e+04 1.24240e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62960e+03 -2.49226e+02 -3.81319e+04 3.61619e+04 6.65277e+03 Total Energy Temperature Pressure (bar) 4.28147e+04 3.05064e+02 -1.17858e+03 Step Time Lambda 79700 159.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.76521e+02 1.77170e+02 6.82828e+04 1.21558e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.48242e+03 -2.49226e+02 -3.80528e+04 3.61324e+04 6.67830e+03 Total Energy Temperature Pressure (bar) 4.28107e+04 3.06235e+02 -2.19736e+03 Step Time Lambda 79800 159.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34023e+02 1.93854e+02 6.82828e+04 1.26260e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68897e+03 -2.49226e+02 -3.82407e+04 3.61723e+04 6.57638e+03 Total Energy Temperature Pressure (bar) 4.27486e+04 3.01561e+02 -1.02373e+03 Step Time Lambda 79900 159.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24397e+02 1.66570e+02 6.82828e+04 1.26640e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96210e+03 -2.49226e+02 -3.85927e+04 3.60603e+04 6.67147e+03 Total Energy Temperature Pressure (bar) 4.27318e+04 3.05922e+02 -4.92028e+02 Step Time Lambda 80000 160.00000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22717e+02 1.72000e+02 6.82828e+04 1.27617e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78263e+03 -2.49226e+02 -3.81302e+04 3.63569e+04 6.48262e+03 Total Energy Temperature Pressure (bar) 4.28395e+04 2.97262e+02 -1.91190e+02 Step Time Lambda 80100 160.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21542e+02 1.77043e+02 6.82828e+04 1.27521e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98284e+03 -2.49226e+02 -3.85093e+04 3.61809e+04 6.66692e+03 Total Energy Temperature Pressure (bar) 4.28478e+04 3.05713e+02 -2.84721e+02 Step Time Lambda 80200 160.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22942e+02 1.65934e+02 6.82828e+04 1.26590e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71986e+03 -2.49226e+02 -3.83694e+04 3.60388e+04 6.72140e+03 Total Energy Temperature Pressure (bar) 4.27602e+04 3.08211e+02 -5.31594e+02 Step Time Lambda 80300 160.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05718e+02 1.79230e+02 6.82828e+04 1.27381e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87107e+03 -2.49226e+02 -3.83119e+04 3.62514e+04 6.52382e+03 Total Energy Temperature Pressure (bar) 4.27753e+04 2.99151e+02 -2.80627e+02 Step Time Lambda 80400 160.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.52616e+02 1.95087e+02 6.82828e+04 1.23583e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.58058e+03 -2.49226e+02 -3.80869e+04 3.62108e+04 6.53320e+03 Total Energy Temperature Pressure (bar) 4.27440e+04 2.99581e+02 -1.55118e+03 Step Time Lambda 80500 161.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49300e+02 1.74979e+02 6.82828e+04 1.24640e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87808e+03 -2.49226e+02 -3.84261e+04 3.61562e+04 6.64531e+03 Total Energy Temperature Pressure (bar) 4.28016e+04 3.04722e+02 -8.45329e+02 Step Time Lambda 80600 161.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49921e+02 1.80017e+02 6.82828e+04 1.24582e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71004e+03 -2.49226e+02 -3.81762e+04 3.62432e+04 6.55286e+03 Total Energy Temperature Pressure (bar) 4.27960e+04 3.00483e+02 -1.32470e+03 Step Time Lambda 80700 161.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.94501e+02 1.66852e+02 6.82828e+04 1.27353e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71660e+03 -2.49226e+02 -3.80734e+04 3.63117e+04 6.52783e+03 Total Energy Temperature Pressure (bar) 4.28395e+04 2.99335e+02 -7.58041e+01 Step Time Lambda 80800 161.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09979e+02 1.72397e+02 6.82828e+04 1.29391e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83190e+03 -2.49226e+02 -3.83455e+04 3.61962e+04 6.67980e+03 Total Energy Temperature Pressure (bar) 4.28760e+04 3.06303e+02 -2.34097e+02 Step Time Lambda 80900 161.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02358e+02 1.86041e+02 6.82828e+04 1.29799e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67325e+03 -2.49226e+02 -3.79980e+04 3.63952e+04 6.43320e+03 Total Energy Temperature Pressure (bar) 4.28284e+04 2.94995e+02 -1.58423e+02 Step Time Lambda 81000 162.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79919e+02 1.89535e+02 6.82828e+04 1.29097e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.20029e+03 -2.49226e+02 -3.88721e+04 3.60222e+04 6.74739e+03 Total Energy Temperature Pressure (bar) 4.27696e+04 3.09403e+02 8.82694e+02 Step Time Lambda 81100 162.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93091e+02 1.81929e+02 6.82828e+04 1.30572e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87634e+03 -2.49226e+02 -3.84590e+04 3.61317e+04 6.64312e+03 Total Energy Temperature Pressure (bar) 4.27748e+04 3.04622e+02 3.84662e+02 Step Time Lambda 81200 162.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20709e+02 1.85844e+02 6.82828e+04 1.28073e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90668e+03 -2.49226e+02 -3.82551e+04 3.63724e+04 6.50991e+03 Total Energy Temperature Pressure (bar) 4.28823e+04 2.98513e+02 2.56845e+02 Step Time Lambda 81300 162.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44906e+02 1.59641e+02 6.82828e+04 1.24484e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99428e+03 -2.49226e+02 -3.86083e+04 3.60689e+04 6.72901e+03 Total Energy Temperature Pressure (bar) 4.27979e+04 3.08560e+02 -5.88004e+02 Step Time Lambda 81400 162.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12816e+02 1.92552e+02 6.82828e+04 1.25899e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77680e+03 -2.49226e+02 -3.83164e+04 3.61584e+04 6.54418e+03 Total Energy Temperature Pressure (bar) 4.27025e+04 3.00085e+02 -4.75580e+02 Step Time Lambda 81500 163.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34186e+02 1.66908e+02 6.82828e+04 1.25789e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82391e+03 -2.49226e+02 -3.82994e+04 3.62170e+04 6.42790e+03 Total Energy Temperature Pressure (bar) 4.26449e+04 2.94752e+02 -8.30477e+02 Step Time Lambda 81600 163.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.52107e+02 1.87668e+02 6.82828e+04 1.23936e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.41903e+03 -2.49226e+02 -3.81433e+04 3.59885e+04 6.68714e+03 Total Energy Temperature Pressure (bar) 4.26756e+04 3.06640e+02 -2.21333e+03 Step Time Lambda 81700 163.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.38777e+02 1.58277e+02 6.82828e+04 1.24731e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94798e+03 -2.49226e+02 -3.86543e+04 3.59716e+04 6.74811e+03 Total Energy Temperature Pressure (bar) 4.27197e+04 3.09436e+02 -5.16415e+02 Step Time Lambda 81800 163.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26883e+02 1.75485e+02 6.82828e+04 1.25014e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79778e+03 -2.49226e+02 -3.84221e+04 3.60618e+04 6.60801e+03 Total Energy Temperature Pressure (bar) 4.26698e+04 3.03011e+02 -7.94150e+02 Step Time Lambda 81900 163.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12214e+02 1.73917e+02 6.82828e+04 1.25647e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.58353e+03 -2.49226e+02 -3.80590e+04 3.62007e+04 6.56709e+03 Total Energy Temperature Pressure (bar) 4.27678e+04 3.01135e+02 -6.86180e+02 Step Time Lambda 82000 164.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40557e+02 1.57013e+02 6.82828e+04 1.23956e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81521e+03 -2.49226e+02 -3.83883e+04 3.60976e+04 6.65773e+03 Total Energy Temperature Pressure (bar) 4.27554e+04 3.05291e+02 -1.12812e+03 Step Time Lambda 82100 164.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20193e+02 1.77179e+02 6.82828e+04 1.26386e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69474e+03 -2.49226e+02 -3.81356e+04 3.62540e+04 6.57038e+03 Total Energy Temperature Pressure (bar) 4.28244e+04 3.01286e+02 -7.52196e+02 Step Time Lambda 82200 164.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05430e+02 1.93492e+02 6.82828e+04 1.27690e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97900e+03 -2.49226e+02 -3.84583e+04 3.62301e+04 6.65880e+03 Total Energy Temperature Pressure (bar) 4.28889e+04 3.05340e+02 -5.20746e+01 Step Time Lambda 82300 164.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.35054e+02 1.70365e+02 6.82828e+04 1.26263e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.27614e+03 -2.49226e+02 -3.89019e+04 3.60759e+04 6.73858e+03 Total Energy Temperature Pressure (bar) 4.28144e+04 3.08999e+02 1.01251e+02 Step Time Lambda 82400 164.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.01066e+02 1.77166e+02 6.82828e+04 1.28088e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90203e+03 -2.49226e+02 -3.83606e+04 3.62341e+04 6.52009e+03 Total Energy Temperature Pressure (bar) 4.27542e+04 2.98980e+02 2.50362e+01 Step Time Lambda 82500 165.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.48658e+02 1.82585e+02 6.82828e+04 1.24154e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93177e+03 -2.49226e+02 -3.85309e+04 3.61072e+04 6.51323e+03 Total Energy Temperature Pressure (bar) 4.26204e+04 2.98665e+02 -8.90924e+02 Step Time Lambda 82600 165.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.94048e+02 1.83473e+02 6.82828e+04 1.30967e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82123e+03 -2.49226e+02 -3.85122e+04 3.60298e+04 6.61827e+03 Total Energy Temperature Pressure (bar) 4.26481e+04 3.03482e+02 2.33902e+02 Step Time Lambda 82700 165.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96408e+02 1.72377e+02 6.82828e+04 1.26956e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79716e+03 -2.49226e+02 -3.83874e+04 3.60817e+04 6.62779e+03 Total Energy Temperature Pressure (bar) 4.27095e+04 3.03918e+02 -3.65300e+02 Step Time Lambda 82800 165.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98718e+02 1.62965e+02 6.82828e+04 1.29904e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92606e+03 -2.49226e+02 -3.83907e+04 3.62297e+04 6.49179e+03 Total Energy Temperature Pressure (bar) 4.27215e+04 2.97682e+02 1.57356e+02 Step Time Lambda 82900 165.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09368e+02 1.68389e+02 6.82828e+04 1.28416e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94248e+03 -2.49226e+02 -3.84856e+04 3.61524e+04 6.53872e+03 Total Energy Temperature Pressure (bar) 4.26911e+04 2.99834e+02 6.43126e+01 Step Time Lambda 83000 166.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22275e+02 1.90307e+02 6.82828e+04 1.28187e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.11155e+03 -2.49226e+02 -3.84565e+04 3.63830e+04 6.55310e+03 Total Energy Temperature Pressure (bar) 4.29361e+04 3.00494e+02 1.05675e+02 Step Time Lambda 83100 166.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85099e+02 1.92409e+02 6.82828e+04 1.30726e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87281e+03 -2.49226e+02 -3.83275e+04 3.62636e+04 6.62778e+03 Total Energy Temperature Pressure (bar) 4.28914e+04 3.03918e+02 7.33213e+02 Step Time Lambda 83200 166.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95082e+02 1.93125e+02 6.82828e+04 1.27527e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.08648e+03 -2.49226e+02 -3.85938e+04 3.61897e+04 6.64904e+03 Total Energy Temperature Pressure (bar) 4.28387e+04 3.04893e+02 1.69203e+02 Step Time Lambda 83300 166.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30849e+02 1.90303e+02 6.82828e+04 1.26359e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81288e+03 -2.49226e+02 -3.83022e+04 3.62290e+04 6.48690e+03 Total Energy Temperature Pressure (bar) 4.27159e+04 2.97458e+02 -6.30467e+02 Step Time Lambda 83400 166.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16103e+02 1.92829e+02 6.82828e+04 1.28667e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87879e+03 -2.49226e+02 -3.85864e+04 3.60215e+04 6.74031e+03 Total Energy Temperature Pressure (bar) 4.27619e+04 3.09078e+02 -4.59091e+02 Step Time Lambda 83500 167.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88136e+02 1.77211e+02 6.82828e+04 1.29443e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.41985e+03 -2.49226e+02 -3.81657e+04 3.59474e+04 6.73183e+03 Total Energy Temperature Pressure (bar) 4.26793e+04 3.08689e+02 -1.06024e+03 Step Time Lambda 83600 167.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20434e+02 1.74777e+02 6.82828e+04 1.29059e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03201e+03 -2.49226e+02 -3.84654e+04 3.62860e+04 6.50740e+03 Total Energy Temperature Pressure (bar) 4.27934e+04 2.98398e+02 2.63721e+02 Step Time Lambda 83700 167.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26092e+02 1.99855e+02 6.82828e+04 1.26150e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90719e+03 -2.49226e+02 -3.85163e+04 3.61119e+04 6.55534e+03 Total Energy Temperature Pressure (bar) 4.26673e+04 3.00596e+02 -5.31647e+02 Step Time Lambda 83800 167.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89192e+02 2.00221e+02 6.82828e+04 1.31931e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82421e+03 -2.49226e+02 -3.83392e+04 3.62273e+04 6.45409e+03 Total Energy Temperature Pressure (bar) 4.26814e+04 2.95954e+02 4.45846e+02 Step Time Lambda 83900 167.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89992e+02 1.93186e+02 6.82828e+04 1.27840e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.49496e+03 -2.49226e+02 -3.80525e+04 3.61376e+04 6.60267e+03 Total Energy Temperature Pressure (bar) 4.27403e+04 3.02766e+02 -9.03279e+02 Step Time Lambda 84000 168.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03871e+02 1.85473e+02 6.82828e+04 1.28189e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96284e+03 -2.49226e+02 -3.84009e+04 3.62667e+04 6.60648e+03 Total Energy Temperature Pressure (bar) 4.28732e+04 3.02941e+02 -3.10742e+01 Step Time Lambda 84100 168.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36740e+02 1.77522e+02 6.82828e+04 1.27178e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.37061e+03 -2.49226e+02 -3.78081e+04 3.62821e+04 6.58762e+03 Total Energy Temperature Pressure (bar) 4.28698e+04 3.02077e+02 -1.46357e+03 Step Time Lambda 84200 168.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.93419e+02 2.13174e+02 6.82828e+04 1.29344e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.07948e+03 -2.49226e+02 -3.85024e+04 3.63106e+04 6.54805e+03 Total Energy Temperature Pressure (bar) 4.28587e+04 3.00262e+02 4.84911e+02 Step Time Lambda 84300 168.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08764e+02 1.73958e+02 6.82828e+04 1.27462e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83850e+03 -2.49226e+02 -3.83081e+04 3.62213e+04 6.58381e+03 Total Energy Temperature Pressure (bar) 4.28051e+04 3.01902e+02 -5.57624e+02 Step Time Lambda 84400 168.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.54538e+02 1.73439e+02 6.82828e+04 1.24774e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.45732e+03 -2.49226e+02 -3.90680e+04 3.60986e+04 6.56054e+03 Total Energy Temperature Pressure (bar) 4.26592e+04 3.00835e+02 3.22207e+02 Step Time Lambda 84500 169.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.43171e+02 1.77668e+02 6.82828e+04 1.26674e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94735e+03 -2.49226e+02 -3.84209e+04 3.62476e+04 6.42028e+03 Total Energy Temperature Pressure (bar) 4.26678e+04 2.94403e+02 -3.82763e+02 Step Time Lambda 84600 169.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.51978e+02 1.86350e+02 6.82828e+04 1.25894e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75576e+03 -2.49226e+02 -3.84780e+04 3.60086e+04 6.71954e+03 Total Energy Temperature Pressure (bar) 4.27281e+04 3.08126e+02 -9.87862e+02 Step Time Lambda 84700 169.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.62221e+02 1.73057e+02 6.82828e+04 1.23725e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.05749e+03 -2.49226e+02 -3.88151e+04 3.59485e+04 6.63359e+03 Total Energy Temperature Pressure (bar) 4.25821e+04 3.04184e+02 -8.18827e+02 Step Time Lambda 84800 169.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14312e+02 1.89676e+02 6.82828e+04 1.30760e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.58888e+03 -2.49226e+02 -3.80910e+04 3.62430e+04 6.45037e+03 Total Energy Temperature Pressure (bar) 4.26933e+04 2.95783e+02 -5.37746e+02 Step Time Lambda 84900 169.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.70056e+02 1.79085e+02 6.82828e+04 1.31684e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60729e+03 -2.49226e+02 -3.80895e+04 3.62173e+04 6.60398e+03 Total Energy Temperature Pressure (bar) 4.28213e+04 3.02827e+02 1.71095e+02 Step Time Lambda 85000 170.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06209e+02 1.68999e+02 6.82828e+04 1.29965e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.56990e+03 -2.49226e+02 -3.82399e+04 3.60385e+04 6.81863e+03 Total Energy Temperature Pressure (bar) 4.28571e+04 3.12669e+02 -4.26844e+02 Step Time Lambda 85100 170.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27637e+02 1.90675e+02 6.82828e+04 1.28327e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69898e+03 -2.49226e+02 -3.80887e+04 3.63455e+04 6.54494e+03 Total Energy Temperature Pressure (bar) 4.28904e+04 3.00119e+02 -3.41357e+02 Step Time Lambda 85200 170.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00351e+02 1.69024e+02 6.82828e+04 1.30814e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.17559e+03 -2.49226e+02 -3.87567e+04 3.61299e+04 6.62422e+03 Total Energy Temperature Pressure (bar) 4.27541e+04 3.03755e+02 9.89942e+02 Step Time Lambda 85300 170.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05986e+02 1.78092e+02 6.82828e+04 1.29791e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01506e+03 -2.49226e+02 -3.86598e+04 3.60708e+04 6.58774e+03 Total Energy Temperature Pressure (bar) 4.26586e+04 3.02082e+02 4.74464e+02 Step Time Lambda 85400 170.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.87915e+02 2.17530e+02 6.82828e+04 1.30193e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74445e+03 -2.49226e+02 -3.83373e+04 3.61481e+04 6.49143e+03 Total Energy Temperature Pressure (bar) 4.26395e+04 2.97666e+02 -1.76472e+02 Step Time Lambda 85500 171.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33848e+02 1.61807e+02 6.82828e+04 1.25752e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.51281e+03 -2.49226e+02 -3.79389e+04 3.62606e+04 6.49832e+03 Total Energy Temperature Pressure (bar) 4.27590e+04 2.97982e+02 -1.26636e+03 Step Time Lambda 85600 171.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27650e+02 1.77631e+02 6.82828e+04 1.25478e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86399e+03 -2.49226e+02 -3.85530e+04 3.60046e+04 6.71211e+03 Total Energy Temperature Pressure (bar) 4.27167e+04 3.07785e+02 -6.99680e+02 Step Time Lambda 85700 171.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24014e+02 1.76990e+02 6.82828e+04 1.28691e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.99973e+03 -2.49226e+02 -3.86558e+04 3.60653e+04 6.59784e+03 Total Energy Temperature Pressure (bar) 4.26632e+04 3.02545e+02 1.16263e+00 Step Time Lambda 85800 171.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09583e+02 1.76851e+02 6.82828e+04 1.29753e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.09674e+03 -2.49226e+02 -3.87405e+04 3.60738e+04 6.54104e+03 Total Energy Temperature Pressure (bar) 4.26148e+04 2.99940e+02 5.15602e+02 Step Time Lambda 85900 171.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.84271e+02 1.80381e+02 6.82828e+04 1.31466e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83787e+03 -2.49226e+02 -3.86058e+04 3.59450e+04 6.65694e+03 Total Energy Temperature Pressure (bar) 4.26019e+04 3.05255e+02 2.97906e+02 Step Time Lambda 86000 172.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05629e+02 1.84533e+02 6.82828e+04 1.28383e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.16679e+03 -2.49226e+02 -3.86734e+04 3.62009e+04 6.47966e+03 Total Energy Temperature Pressure (bar) 4.26806e+04 2.97126e+02 4.64591e+02 Step Time Lambda 86100 172.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00740e+02 1.77447e+02 6.82828e+04 1.28550e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.45392e+03 -2.49226e+02 -3.78241e+04 3.63271e+04 6.40709e+03 Total Energy Temperature Pressure (bar) 4.27342e+04 2.93798e+02 -7.31349e+02 Step Time Lambda 86200 172.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12421e+02 1.76972e+02 6.82828e+04 1.27955e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.08512e+03 -2.49226e+02 -3.88294e+04 3.59582e+04 6.71694e+03 Total Energy Temperature Pressure (bar) 4.26752e+04 3.08007e+02 4.07639e+01 Step Time Lambda 86300 172.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34518e+02 1.74448e+02 6.82828e+04 1.26394e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.58789e+03 -2.49226e+02 -3.81746e+04 3.61198e+04 6.57590e+03 Total Energy Temperature Pressure (bar) 4.26957e+04 3.01539e+02 -1.06242e+03 Step Time Lambda 86400 172.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.07280e+02 1.83339e+02 6.82828e+04 1.28111e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77445e+03 -2.49226e+02 -3.82793e+04 3.62004e+04 6.61169e+03 Total Energy Temperature Pressure (bar) 4.28121e+04 3.03180e+02 -3.53069e+02 Step Time Lambda 86500 173.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29187e+02 1.72431e+02 6.82828e+04 1.25138e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67352e+03 -2.49226e+02 -3.81813e+04 3.61788e+04 6.59278e+03 Total Energy Temperature Pressure (bar) 4.27716e+04 3.02313e+02 -1.07828e+03 Step Time Lambda 86600 173.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86385e+02 1.86195e+02 6.82828e+04 1.28425e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.38679e+03 -2.49226e+02 -3.80553e+04 3.60219e+04 6.66870e+03 Total Energy Temperature Pressure (bar) 4.26906e+04 3.05794e+02 -1.03495e+03 Step Time Lambda 86700 173.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31211e+02 1.80724e+02 6.82828e+04 1.24821e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.62622e+03 -2.49226e+02 -3.80004e+04 3.63195e+04 6.38701e+03 Total Energy Temperature Pressure (bar) 4.27065e+04 2.92877e+02 -1.07413e+03 Step Time Lambda 86800 173.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00066e+02 1.72491e+02 6.82828e+04 1.27801e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82025e+03 -2.49226e+02 -3.81309e+04 3.63734e+04 6.38867e+03 Total Energy Temperature Pressure (bar) 4.27621e+04 2.92953e+02 -1.92888e+02 Step Time Lambda 86900 173.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.89386e+02 1.82873e+02 6.82828e+04 1.28405e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.34032e+03 -2.49226e+02 -3.79736e+04 3.60566e+04 6.79986e+03 Total Energy Temperature Pressure (bar) 4.28564e+04 3.11809e+02 -1.03053e+03 Step Time Lambda 87000 174.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.30642e+02 1.79190e+02 6.82828e+04 1.25138e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65711e+03 -2.49226e+02 -3.81738e+04 3.61781e+04 6.64243e+03 Total Energy Temperature Pressure (bar) 4.28205e+04 3.04590e+02 -1.20273e+03 Step Time Lambda 87100 174.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25148e+02 1.67463e+02 6.82828e+04 1.26996e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70191e+03 -2.49226e+02 -3.79580e+04 3.64401e+04 6.50535e+03 Total Energy Temperature Pressure (bar) 4.29454e+04 2.98304e+02 -5.76706e+02 Step Time Lambda 87200 174.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22745e+02 1.63292e+02 6.82828e+04 1.26666e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82327e+03 -2.49226e+02 -3.82198e+04 3.62897e+04 6.54105e+03 Total Energy Temperature Pressure (bar) 4.28308e+04 2.99941e+02 -1.72601e+02 Step Time Lambda 87300 174.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08831e+02 1.70473e+02 6.82828e+04 1.27828e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67913e+03 -2.49226e+02 -3.80504e+04 3.63198e+04 6.61442e+03 Total Energy Temperature Pressure (bar) 4.29343e+04 3.03305e+02 -2.64682e+02 Step Time Lambda 87400 174.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32129e+02 1.65710e+02 6.82828e+04 1.24778e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.51427e+03 -2.49226e+02 -3.77733e+04 3.64201e+04 6.52915e+03 Total Energy Temperature Pressure (bar) 4.29493e+04 2.99395e+02 -1.13754e+03 Step Time Lambda 87500 175.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09031e+02 1.69051e+02 6.82828e+04 1.27239e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85577e+03 -2.49226e+02 -3.81182e+04 3.64216e+04 6.55621e+03 Total Energy Temperature Pressure (bar) 4.29778e+04 3.00636e+02 -1.67023e+02 Step Time Lambda 87600 175.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00558e+02 1.59681e+02 6.82828e+04 1.28837e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83559e+03 -2.49226e+02 -3.81836e+04 3.63341e+04 6.58006e+03 Total Energy Temperature Pressure (bar) 4.29142e+04 3.01730e+02 2.74149e+02 Step Time Lambda 87700 175.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98246e+02 1.74105e+02 6.82828e+04 1.29482e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93693e+03 -2.49226e+02 -3.82002e+04 3.64374e+04 6.49933e+03 Total Energy Temperature Pressure (bar) 4.29368e+04 2.98028e+02 4.68297e+02 Step Time Lambda 87800 175.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17356e+02 1.77860e+02 6.82828e+04 1.27826e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.49591e+03 -2.49226e+02 -3.79073e+04 3.62956e+04 6.59523e+03 Total Energy Temperature Pressure (bar) 4.28908e+04 3.02425e+02 -7.67184e+02 Step Time Lambda 87900 175.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.94719e+02 1.87360e+02 6.82828e+04 1.31228e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.47631e+03 -2.49226e+02 -3.80037e+04 3.62006e+04 6.62383e+03 Total Energy Temperature Pressure (bar) 4.28244e+04 3.03737e+02 -1.47482e+02 Step Time Lambda 88000 176.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85483e+02 1.56674e+02 6.82828e+04 1.28849e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75054e+03 -2.49226e+02 -3.82531e+04 3.61617e+04 6.60034e+03 Total Energy Temperature Pressure (bar) 4.27620e+04 3.02660e+02 2.93033e+02 Step Time Lambda 88100 176.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.62528e+02 1.73147e+02 6.82828e+04 1.32026e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61143e+03 -2.49226e+02 -3.80917e+04 3.62092e+04 6.59981e+03 Total Energy Temperature Pressure (bar) 4.28091e+04 3.02635e+02 3.83428e+02 Step Time Lambda 88200 176.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.83343e+02 1.74799e+02 6.82828e+04 1.30561e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.22628e+03 -2.49226e+02 -3.88267e+04 3.60969e+04 6.54790e+03 Total Energy Temperature Pressure (bar) 4.26448e+04 3.00255e+02 1.03561e+03 Step Time Lambda 88300 176.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12113e+02 1.96980e+02 6.82828e+04 1.29425e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66002e+03 -2.49226e+02 -3.80748e+04 3.63222e+04 6.42853e+03 Total Energy Temperature Pressure (bar) 4.27507e+04 2.94781e+02 -3.04133e+02 Step Time Lambda 88400 176.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.23257e+02 1.84688e+02 6.82828e+04 1.27119e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76387e+03 -2.49226e+02 -3.82929e+04 3.61837e+04 6.61109e+03 Total Energy Temperature Pressure (bar) 4.27948e+04 3.03153e+02 -6.30646e+02 Step Time Lambda 88500 177.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08864e+02 1.80556e+02 6.82828e+04 1.28820e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60106e+03 -2.49226e+02 -3.80619e+04 3.62503e+04 6.58791e+03 Total Energy Temperature Pressure (bar) 4.28382e+04 3.02090e+02 -4.03430e+02 Step Time Lambda 88600 177.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16544e+02 1.77661e+02 6.82828e+04 1.27320e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.37115e+03 -2.49226e+02 -3.78926e+04 3.61795e+04 6.69527e+03 Total Energy Temperature Pressure (bar) 4.28747e+04 3.07013e+02 -1.17586e+03 Step Time Lambda 88700 177.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44375e+02 1.70957e+02 6.82828e+04 1.24676e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86380e+03 -2.49226e+02 -3.83054e+04 3.62540e+04 6.50561e+03 Total Energy Temperature Pressure (bar) 4.27596e+04 2.98316e+02 -8.86128e+02 Step Time Lambda 88800 177.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16506e+02 1.77515e+02 6.82828e+04 1.29119e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96077e+03 -2.49226e+02 -3.85946e+04 3.60850e+04 6.69624e+03 Total Energy Temperature Pressure (bar) 4.27812e+04 3.07057e+02 3.14417e+02 Step Time Lambda 88900 177.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79193e+02 1.67995e+02 6.82828e+04 1.31880e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.45933e+03 -2.49226e+02 -3.80842e+04 3.60747e+04 6.57229e+03 Total Energy Temperature Pressure (bar) 4.26470e+04 3.01374e+02 -1.55780e+02 Step Time Lambda 89000 178.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18904e+02 1.80888e+02 6.82828e+04 1.28921e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.81251e+03 -2.49226e+02 -3.85734e+04 3.59617e+04 6.68130e+03 Total Energy Temperature Pressure (bar) 4.26430e+04 3.06372e+02 -6.98143e+02 Step Time Lambda 89100 178.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.12565e+02 1.59649e+02 6.82828e+04 1.29103e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88464e+03 -2.49226e+02 -3.84431e+04 3.61383e+04 6.59469e+03 Total Energy Temperature Pressure (bar) 4.27330e+04 3.02401e+02 -2.09399e+01 Step Time Lambda 89200 178.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15354e+02 1.94560e+02 6.82828e+04 1.28817e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.18308e+03 -2.49226e+02 -3.75368e+04 3.63779e+04 6.43381e+03 Total Energy Temperature Pressure (bar) 4.28118e+04 2.95023e+02 -1.31989e+03 Step Time Lambda 89300 178.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.77466e+02 1.88142e+02 6.82828e+04 1.30567e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.26636e+03 -2.49226e+02 -3.77937e+04 3.61775e+04 6.66264e+03 Total Energy Temperature Pressure (bar) 4.28402e+04 3.05516e+02 -5.46368e+02 Step Time Lambda 89400 178.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.71152e+02 1.84992e+02 6.82828e+04 1.30177e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68724e+03 -2.49226e+02 -3.83711e+04 3.60076e+04 6.61713e+03 Total Energy Temperature Pressure (bar) 4.26247e+04 3.03430e+02 -1.52240e+02 Step Time Lambda 89500 179.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08152e+02 1.88352e+02 6.82828e+04 1.27077e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95959e+03 -2.49226e+02 -3.82849e+04 3.63755e+04 6.39984e+03 Total Energy Temperature Pressure (bar) 4.27753e+04 2.93466e+02 9.95086e+01 Step Time Lambda 89600 179.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04387e+02 1.84552e+02 6.82828e+04 1.28278e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66617e+03 -2.49226e+02 -3.81163e+04 3.62551e+04 6.58630e+03 Total Energy Temperature Pressure (bar) 4.28414e+04 3.02016e+02 -4.65949e+02 Step Time Lambda 89700 179.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15869e+02 1.57631e+02 6.82828e+04 1.27698e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.32963e+03 -2.49226e+02 -3.90014e+04 3.60122e+04 6.68164e+03 Total Energy Temperature Pressure (bar) 4.26939e+04 3.06388e+02 6.36962e+02 Step Time Lambda 89800 179.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04838e+02 1.74383e+02 6.82828e+04 1.30797e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.25961e+03 -2.49226e+02 -3.78002e+04 3.61802e+04 6.64526e+03 Total Energy Temperature Pressure (bar) 4.28254e+04 3.04719e+02 -8.45817e+02 Step Time Lambda 89900 179.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11138e+02 1.88210e+02 6.82828e+04 1.29426e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.70364e+03 -2.49226e+02 -3.81633e+04 3.62675e+04 6.61696e+03 Total Energy Temperature Pressure (bar) 4.28845e+04 3.03422e+02 -3.15531e+02 Step Time Lambda 90000 180.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15163e+02 1.92423e+02 6.82828e+04 1.28035e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03544e+03 -2.49226e+02 -3.87344e+04 3.60225e+04 6.71306e+03 Total Energy Temperature Pressure (bar) 4.27356e+04 3.07828e+02 2.27010e+02 Step Time Lambda 90100 180.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.17600e+02 1.70881e+02 6.82828e+04 1.27803e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78946e+03 -2.49226e+02 -3.86812e+04 3.58083e+04 6.76307e+03 Total Energy Temperature Pressure (bar) 4.25714e+04 3.10122e+02 -4.02089e+02 Step Time Lambda 90200 180.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26613e+02 1.89368e+02 6.82828e+04 1.28600e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83834e+03 -2.49226e+02 -3.85068e+04 3.60671e+04 6.51199e+03 Total Energy Temperature Pressure (bar) 4.25791e+04 2.98608e+02 -4.29674e+02 Step Time Lambda 90300 180.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44707e+02 1.73252e+02 6.82828e+04 1.25005e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.14616e+03 -2.49226e+02 -3.89252e+04 3.59226e+04 6.70031e+03 Total Energy Temperature Pressure (bar) 4.26229e+04 3.07244e+02 -4.15026e+02 Step Time Lambda 90400 180.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34547e+02 1.87047e+02 6.82828e+04 1.28770e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61999e+03 -2.49226e+02 -3.85427e+04 3.58201e+04 6.73503e+03 Total Energy Temperature Pressure (bar) 4.25552e+04 3.08836e+02 -1.17074e+03 Step Time Lambda 90500 181.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.35455e+02 1.81398e+02 6.82828e+04 1.25232e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.09037e+03 -2.49226e+02 -3.88983e+04 3.58948e+04 6.60807e+03 Total Energy Temperature Pressure (bar) 4.25029e+04 3.03014e+02 -4.65059e+02 Step Time Lambda 90600 181.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32344e+02 1.65453e+02 6.82828e+04 1.27066e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.86205e+03 -2.49226e+02 -3.85522e+04 3.60118e+04 6.57108e+03 Total Energy Temperature Pressure (bar) 4.25829e+04 3.01318e+02 -3.88306e+02 Step Time Lambda 90700 181.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20178e+02 1.81203e+02 6.82828e+04 1.27715e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.48767e+03 -2.49226e+02 -3.79461e+04 3.62537e+04 6.44673e+03 Total Energy Temperature Pressure (bar) 4.27004e+04 2.95616e+02 -1.09791e+03 Step Time Lambda 90800 181.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19548e+02 2.02046e+02 6.82828e+04 1.25184e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.06970e+03 -2.49226e+02 -3.85957e+04 3.61810e+04 6.56304e+03 Total Energy Temperature Pressure (bar) 4.27440e+04 3.00949e+02 -6.93257e+01 Step Time Lambda 90900 181.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.31970e+02 1.63208e+02 6.82828e+04 1.26517e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.54680e+03 -2.49226e+02 -3.82787e+04 3.59620e+04 6.68341e+03 Total Energy Temperature Pressure (bar) 4.26454e+04 3.06469e+02 -1.49386e+03 Step Time Lambda 91000 182.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32120e+02 1.81096e+02 6.82828e+04 1.26784e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91634e+03 -2.49226e+02 -3.85190e+04 3.61119e+04 6.63505e+03 Total Energy Temperature Pressure (bar) 4.27470e+04 3.04251e+02 -5.82283e+02 Step Time Lambda 91100 182.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37141e+02 1.87321e+02 6.82828e+04 1.24863e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.50492e+03 -2.49226e+02 -3.79679e+04 3.62437e+04 6.48939e+03 Total Energy Temperature Pressure (bar) 4.27331e+04 2.97572e+02 -1.74539e+03 Step Time Lambda 91200 182.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14079e+02 1.98627e+02 6.82828e+04 1.27281e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67560e+03 -2.49226e+02 -3.82519e+04 3.61428e+04 6.51181e+03 Total Energy Temperature Pressure (bar) 4.26546e+04 2.98600e+02 -6.34308e+02 Step Time Lambda 91300 182.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.44581e+02 1.89008e+02 6.82828e+04 1.24247e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90448e+03 -2.49226e+02 -3.87045e+04 3.59096e+04 6.73374e+03 Total Energy Temperature Pressure (bar) 4.26433e+04 3.08777e+02 -9.28243e+02 Step Time Lambda 91400 182.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.28518e+02 1.80405e+02 6.82828e+04 1.24420e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.56557e+03 -2.49226e+02 -3.83964e+04 3.58558e+04 6.74332e+03 Total Energy Temperature Pressure (bar) 4.25992e+04 3.09216e+02 -1.66372e+03 Step Time Lambda 91500 183.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.48405e+02 1.74286e+02 6.82828e+04 1.25658e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.78240e+03 -2.49226e+02 -3.84252e+04 3.60700e+04 6.53969e+03 Total Energy Temperature Pressure (bar) 4.26097e+04 2.99879e+02 -1.15173e+03 Step Time Lambda 91600 183.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08008e+02 1.79982e+02 6.82828e+04 1.27090e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72181e+03 -2.49226e+02 -3.83611e+04 3.60531e+04 6.45530e+03 Total Energy Temperature Pressure (bar) 4.25084e+04 2.96009e+02 -1.00909e+03 Step Time Lambda 91700 183.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.72295e+02 2.04528e+02 6.82828e+04 1.33099e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72406e+03 -2.49226e+02 -3.81864e+04 3.62790e+04 6.44403e+03 Total Energy Temperature Pressure (bar) 4.27231e+04 2.95492e+02 4.89401e+02 Step Time Lambda 91800 183.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86202e+02 1.90427e+02 6.82828e+04 1.32265e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.80406e+03 -2.49226e+02 -3.84481e+04 3.60888e+04 6.53656e+03 Total Energy Temperature Pressure (bar) 4.26254e+04 2.99735e+02 5.83940e+02 Step Time Lambda 91900 183.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02473e+02 1.92050e+02 6.82828e+04 1.30008e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.17767e+03 -2.49226e+02 -3.89705e+04 3.59353e+04 6.66763e+03 Total Energy Temperature Pressure (bar) 4.26030e+04 3.05746e+02 6.97021e+02 Step Time Lambda 92000 184.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.86916e+02 1.93690e+02 6.82828e+04 1.32864e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.51218e+03 -2.49226e+02 -3.82276e+04 3.60274e+04 6.57928e+03 Total Energy Temperature Pressure (bar) 4.26067e+04 3.01694e+02 -2.77000e+02 Step Time Lambda 92100 184.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37708e+02 1.75106e+02 6.82828e+04 1.27462e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67182e+03 -2.49226e+02 -3.83279e+04 3.60649e+04 6.61800e+03 Total Energy Temperature Pressure (bar) 4.26829e+04 3.03469e+02 -6.79847e+02 Step Time Lambda 92200 184.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.64358e+02 1.99236e+02 6.82828e+04 1.25589e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90122e+03 -2.49226e+02 -3.87553e+04 3.58990e+04 6.71045e+03 Total Energy Temperature Pressure (bar) 4.26094e+04 3.07709e+02 -1.30659e+03 Step Time Lambda 92300 184.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.50285e+02 1.82467e+02 6.82828e+04 1.24136e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93014e+03 -2.49226e+02 -3.85232e+04 3.61146e+04 6.46962e+03 Total Energy Temperature Pressure (bar) 4.25842e+04 2.96666e+02 -8.05017e+02 Step Time Lambda 92400 184.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.10083e+02 1.68407e+02 6.82828e+04 1.28094e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82200e+03 -2.49226e+02 -3.84680e+04 3.60470e+04 6.61601e+03 Total Energy Temperature Pressure (bar) 4.26630e+04 3.03378e+02 -1.59471e+02 Step Time Lambda 92500 185.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26678e+02 1.76740e+02 6.82828e+04 1.26387e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83258e+03 -2.49226e+02 -3.84505e+04 3.60830e+04 6.60729e+03 Total Energy Temperature Pressure (bar) 4.26903e+04 3.02979e+02 -6.06747e+02 Step Time Lambda 92600 185.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.29468e+02 1.91398e+02 6.82828e+04 1.25501e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.12991e+03 -2.49226e+02 -3.86910e+04 3.61484e+04 6.56356e+03 Total Energy Temperature Pressure (bar) 4.27119e+04 3.00973e+02 -1.48077e+02 Step Time Lambda 92700 185.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32848e+02 1.67871e+02 6.82828e+04 1.27038e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61865e+03 -2.49226e+02 -3.82902e+04 3.60331e+04 6.67536e+03 Total Energy Temperature Pressure (bar) 4.27085e+04 3.06100e+02 -1.01491e+03 Step Time Lambda 92800 185.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19274e+02 1.73305e+02 6.82828e+04 1.28905e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60545e+03 -2.49226e+02 -3.81430e+04 3.61776e+04 6.51380e+03 Total Energy Temperature Pressure (bar) 4.26914e+04 2.98691e+02 -5.53095e+02 Step Time Lambda 92900 185.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18462e+02 2.05676e+02 6.82828e+04 1.29035e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.71619e+03 -2.49226e+02 -3.82458e+04 3.62184e+04 6.53485e+03 Total Energy Temperature Pressure (bar) 4.27532e+04 2.99656e+02 -5.98092e+02 Step Time Lambda 93000 186.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.95608e+02 1.70321e+02 6.82828e+04 1.29634e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.68712e+03 -2.49226e+02 -3.83703e+04 3.60126e+04 6.75072e+03 Total Energy Temperature Pressure (bar) 4.27633e+04 3.09555e+02 -1.56813e+02 Step Time Lambda 93100 186.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.88595e+02 2.01221e+02 6.82828e+04 1.30312e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.45975e+03 -2.49226e+02 -3.77944e+04 3.63918e+04 6.39900e+03 Total Energy Temperature Pressure (bar) 4.27908e+04 2.93427e+02 -3.99879e+02 Step Time Lambda 93200 186.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98120e+02 1.88184e+02 6.82828e+04 1.28943e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87898e+03 -2.49226e+02 -3.82907e+04 3.62976e+04 6.42808e+03 Total Energy Temperature Pressure (bar) 4.27256e+04 2.94761e+02 7.78764e+01 Step Time Lambda 93300 186.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.98894e+02 1.78029e+02 6.82828e+04 1.29999e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82687e+03 -2.49226e+02 -3.83381e+04 3.61993e+04 6.58237e+03 Total Energy Temperature Pressure (bar) 4.27816e+04 3.01836e+02 2.49354e+02 Step Time Lambda 93400 186.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.18218e+02 1.59852e+02 6.82828e+04 1.26608e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65456e+03 -2.49226e+02 -3.81610e+04 3.61713e+04 6.52856e+03 Total Energy Temperature Pressure (bar) 4.26998e+04 2.99368e+02 -8.43261e+02 Step Time Lambda 93500 187.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.83949e+02 1.76598e+02 6.82828e+04 1.31282e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69393e+03 -2.49226e+02 -3.82189e+04 3.61819e+04 6.65104e+03 Total Energy Temperature Pressure (bar) 4.28330e+04 3.04984e+02 2.72431e+02 Step Time Lambda 93600 187.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13915e+02 1.85949e+02 6.82828e+04 1.27702e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88552e+03 -2.49226e+02 -3.83728e+04 3.62231e+04 6.64142e+03 Total Energy Temperature Pressure (bar) 4.28646e+04 3.04544e+02 -8.96907e+01 Step Time Lambda 93700 187.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04554e+02 1.68287e+02 6.82828e+04 1.26181e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.63353e+03 -2.49226e+02 -3.80335e+04 3.62682e+04 6.55665e+03 Total Energy Temperature Pressure (bar) 4.28249e+04 3.00656e+02 -6.20093e+02 Step Time Lambda 93800 187.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06407e+02 1.86198e+02 6.82828e+04 1.25801e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.64330e+03 -2.49226e+02 -3.82388e+04 3.60887e+04 6.74522e+03 Total Energy Temperature Pressure (bar) 4.28339e+04 3.09303e+02 -1.01425e+03 Step Time Lambda 93900 187.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21765e+02 1.73190e+02 6.82828e+04 1.26196e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75981e+03 -2.49226e+02 -3.82195e+04 3.62307e+04 6.56994e+03 Total Energy Temperature Pressure (bar) 4.28007e+04 3.01266e+02 -7.35644e+02 Step Time Lambda 94000 188.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11716e+02 1.90064e+02 6.82828e+04 1.29221e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.06796e+03 -2.49226e+02 -3.87887e+04 3.60069e+04 6.65133e+03 Total Energy Temperature Pressure (bar) 4.26582e+04 3.04998e+02 2.52559e+02 Step Time Lambda 94100 188.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20267e+02 2.06931e+02 6.82828e+04 1.27280e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.08902e+03 -2.49226e+02 -3.88905e+04 3.59320e+04 6.61763e+03 Total Energy Temperature Pressure (bar) 4.25497e+04 3.03452e+02 -2.17754e+02 Step Time Lambda 94200 188.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.25350e+02 1.73935e+02 6.82828e+04 1.26866e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85317e+03 -2.49226e+02 -3.86434e+04 3.59113e+04 6.57404e+03 Total Energy Temperature Pressure (bar) 4.24853e+04 3.01454e+02 -7.39039e+02 Step Time Lambda 94300 188.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.49099e+02 2.12411e+02 6.82828e+04 1.25760e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.43087e+03 -2.49226e+02 -3.93423e+04 3.58412e+04 6.55030e+03 Total Energy Temperature Pressure (bar) 4.23915e+04 3.00365e+02 -1.34000e+02 Step Time Lambda 94400 188.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16734e+02 1.87954e+02 6.82828e+04 1.26719e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.87638e+03 -2.49226e+02 -3.88521e+04 3.57297e+04 6.72770e+03 Total Energy Temperature Pressure (bar) 4.24574e+04 3.08500e+02 -6.65223e+02 Step Time Lambda 94500 189.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.96816e+02 2.24815e+02 6.82828e+04 1.32984e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77692e+03 -2.49226e+02 -3.85623e+04 3.59997e+04 6.50877e+03 Total Energy Temperature Pressure (bar) 4.25084e+04 2.98461e+02 -1.32474e+02 Step Time Lambda 94600 189.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15295e+02 2.12532e+02 6.82828e+04 1.27696e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.25385e+03 -2.49226e+02 -3.91187e+04 3.58735e+04 6.62880e+03 Total Energy Temperature Pressure (bar) 4.25023e+04 3.03965e+02 1.85577e+02 Step Time Lambda 94700 189.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.03428e+02 2.11388e+02 6.82828e+04 1.30132e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.55894e+03 -2.49226e+02 -3.82624e+04 3.60463e+04 6.56138e+03 Total Energy Temperature Pressure (bar) 4.26076e+04 3.00873e+02 -6.42177e+02 Step Time Lambda 94800 189.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32992e+02 1.99469e+02 6.82828e+04 1.25452e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77816e+03 -2.49226e+02 -3.83746e+04 3.61241e+04 6.54889e+03 Total Energy Temperature Pressure (bar) 4.26729e+04 3.00300e+02 -9.37412e+02 Step Time Lambda 94900 189.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.75048e+02 1.92981e+02 6.82828e+04 1.32046e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66257e+03 -2.49226e+02 -3.82835e+04 3.61011e+04 6.54175e+03 Total Energy Temperature Pressure (bar) 4.26429e+04 2.99973e+02 -4.30913e+01 Step Time Lambda 95000 190.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.40305e+02 1.92409e+02 6.82828e+04 1.25561e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93350e+03 -2.49226e+02 -3.84139e+04 3.62415e+04 6.49126e+03 Total Energy Temperature Pressure (bar) 4.27327e+04 2.97658e+02 -5.03707e+02 Step Time Lambda 95100 190.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.52687e+02 1.93218e+02 6.82828e+04 1.25597e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79404e+03 -2.49226e+02 -3.83722e+04 3.61573e+04 6.56780e+03 Total Energy Temperature Pressure (bar) 4.27251e+04 3.01168e+02 -9.71180e+02 Step Time Lambda 95200 190.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37767e+02 1.81929e+02 6.82828e+04 1.24398e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75255e+03 -2.49226e+02 -3.82392e+04 3.62106e+04 6.56348e+03 Total Energy Temperature Pressure (bar) 4.27740e+04 3.00970e+02 -1.15478e+03 Step Time Lambda 95300 190.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.32624e+02 2.00655e+02 6.82828e+04 1.25762e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92664e+03 -2.49226e+02 -3.82922e+04 3.63589e+04 6.48510e+03 Total Energy Temperature Pressure (bar) 4.28440e+04 2.97375e+02 -5.32723e+02 Step Time Lambda 95400 190.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.02795e+02 2.19123e+02 6.82828e+04 1.28812e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.27229e+03 -2.49226e+02 -3.88012e+04 3.62147e+04 6.54527e+03 Total Energy Temperature Pressure (bar) 4.27600e+04 3.00134e+02 5.47866e+02 Step Time Lambda 95500 191.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.39130e+02 1.97970e+02 6.82828e+04 1.26762e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.89231e+03 -2.49226e+02 -3.84304e+04 3.62002e+04 6.54075e+03 Total Energy Temperature Pressure (bar) 4.27410e+04 2.99927e+02 -3.74777e+02 Step Time Lambda 95600 191.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.27776e+02 1.91311e+02 6.82828e+04 1.30285e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77342e+03 -2.49226e+02 -3.84741e+04 3.60548e+04 6.68014e+03 Total Energy Temperature Pressure (bar) 4.27349e+04 3.06319e+02 -2.98523e+02 Step Time Lambda 95700 191.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97453e+02 1.99156e+02 6.82828e+04 1.31014e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.90412e+03 -2.49226e+02 -3.84514e+04 3.61930e+04 6.49692e+03 Total Energy Temperature Pressure (bar) 4.26899e+04 2.97917e+02 2.18857e+02 Step Time Lambda 95800 191.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19502e+02 2.22899e+02 6.82828e+04 1.26572e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74613e+03 -2.49226e+02 -3.85069e+04 3.59809e+04 6.68563e+03 Total Energy Temperature Pressure (bar) 4.26665e+04 3.06571e+02 -1.09752e+03 Step Time Lambda 95900 191.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04340e+02 1.96468e+02 6.82828e+04 1.28153e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.76815e+03 -2.49226e+02 -3.84506e+04 3.60334e+04 6.61542e+03 Total Energy Temperature Pressure (bar) 4.26489e+04 3.03351e+02 -7.22033e+02 Step Time Lambda 96000 192.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.53383e+02 1.89542e+02 6.82828e+04 1.23894e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94375e+03 -2.49226e+02 -3.83297e+04 3.63295e+04 6.33598e+03 Total Energy Temperature Pressure (bar) 4.26655e+04 2.90537e+02 -9.21200e+02 Step Time Lambda 96100 192.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.45715e+02 1.87017e+02 6.82828e+04 1.23757e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.75594e+03 -2.49226e+02 -3.82471e+04 3.62127e+04 6.56027e+03 Total Energy Temperature Pressure (bar) 4.27730e+04 3.00823e+02 -1.13809e+03 Step Time Lambda 96200 192.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.33489e+02 1.89269e+02 6.82828e+04 1.26339e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.57919e+03 -2.49226e+02 -3.77257e+04 3.65732e+04 6.39190e+03 Total Energy Temperature Pressure (bar) 4.29651e+04 2.93102e+02 -9.43994e+02 Step Time Lambda 96300 192.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.54898e+02 2.05465e+02 6.82828e+04 1.25232e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96044e+03 -2.49226e+02 -3.85105e+04 3.61962e+04 6.66115e+03 Total Energy Temperature Pressure (bar) 4.28573e+04 3.05448e+02 -3.91391e+02 Step Time Lambda 96400 192.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20578e+02 2.01443e+02 6.82828e+04 1.26776e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.96373e+03 -2.49226e+02 -3.85350e+04 3.61521e+04 6.63371e+03 Total Energy Temperature Pressure (bar) 4.27858e+04 3.04190e+02 -4.49202e+02 Step Time Lambda 96500 193.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24350e+02 2.09148e+02 6.82828e+04 1.27240e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.66960e+03 -2.49226e+02 -3.79677e+04 3.64413e+04 6.43403e+03 Total Energy Temperature Pressure (bar) 4.28754e+04 2.95033e+02 -6.63174e+02 Step Time Lambda 96600 193.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13202e+02 1.90961e+02 6.82828e+04 1.28333e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.60536e+03 -2.49226e+02 -3.84086e+04 3.59178e+04 6.81860e+03 Total Energy Temperature Pressure (bar) 4.27364e+04 3.12668e+02 -8.19356e+02 Step Time Lambda 96700 193.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.90536e+02 2.02964e+02 6.82828e+04 1.30866e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.79658e+03 -2.49226e+02 -3.84313e+04 3.61010e+04 6.47568e+03 Total Energy Temperature Pressure (bar) 4.25767e+04 2.96943e+02 1.19105e+02 Step Time Lambda 96800 193.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04007e+02 2.21163e+02 6.82828e+04 1.29614e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.01628e+03 -2.49226e+02 -3.86204e+04 3.61507e+04 6.60814e+03 Total Energy Temperature Pressure (bar) 4.27589e+04 3.03017e+02 4.00871e+01 Step Time Lambda 96900 193.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.08369e+02 1.98909e+02 6.82828e+04 1.29359e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.97558e+03 -2.49226e+02 -3.88156e+04 3.58945e+04 6.81127e+03 Total Energy Temperature Pressure (bar) 4.27057e+04 3.12332e+02 -1.87288e+02 Step Time Lambda 97000 194.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.79057e+02 2.22496e+02 6.82828e+04 1.32000e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.92372e+03 -2.49226e+02 -3.86744e+04 3.60044e+04 6.61174e+03 Total Energy Temperature Pressure (bar) 4.26161e+04 3.03183e+02 5.35699e+02 Step Time Lambda 97100 194.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.97652e+02 2.10417e+02 6.82828e+04 1.30430e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.88816e+03 -2.49226e+02 -3.85435e+04 3.60906e+04 6.54494e+03 Total Energy Temperature Pressure (bar) 4.26355e+04 3.00119e+02 1.28430e+01 Step Time Lambda 97200 194.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.09324e+02 2.13679e+02 6.82828e+04 1.29542e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.18151e+03 -2.49226e+02 -3.88906e+04 3.60429e+04 6.58656e+03 Total Energy Temperature Pressure (bar) 4.26295e+04 3.02028e+02 4.30628e+02 Step Time Lambda 97300 194.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.83395e+02 1.73372e+02 6.82828e+04 1.22702e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.72768e+03 -2.49226e+02 -3.84379e+04 3.60071e+04 6.61884e+03 Total Energy Temperature Pressure (bar) 4.26259e+04 3.03508e+02 -1.74590e+03 Step Time Lambda 97400 194.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.15927e+02 1.84848e+02 6.82828e+04 1.27817e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.65939e+03 -2.49226e+02 -3.84271e+04 3.59448e+04 6.68809e+03 Total Energy Temperature Pressure (bar) 4.26329e+04 3.06684e+02 -9.05297e+02 Step Time Lambda 97500 195.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.36556e+02 1.83824e+02 6.82828e+04 1.27341e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.85898e+03 -2.49226e+02 -3.85392e+04 3.60471e+04 6.50361e+03 Total Energy Temperature Pressure (bar) 4.25507e+04 2.98224e+02 -4.07073e+02 Step Time Lambda 97600 195.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.52664e+02 1.82029e+02 6.82828e+04 1.23118e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.03775e+03 -2.49226e+02 -3.87209e+04 3.60163e+04 6.50070e+03 Total Energy Temperature Pressure (bar) 4.25170e+04 2.98091e+02 -9.37065e+02 Step Time Lambda 97700 195.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.24147e+02 2.03829e+02 6.82828e+04 1.27247e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.98762e+03 -2.49226e+02 -3.88358e+04 3.58858e+04 6.60445e+03 Total Energy Temperature Pressure (bar) 4.24903e+04 3.02848e+02 -4.65855e+02 Step Time Lambda 97800 195.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.57007e+02 2.03633e+02 6.82828e+04 1.24239e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.94285e+03 -2.49226e+02 -3.86506e+04 3.60289e+04 6.58064e+03 Total Energy Temperature Pressure (bar) 4.26095e+04 3.01757e+02 -1.17833e+03 Step Time Lambda 97900 195.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.19041e+02 1.91775e+02 6.82828e+04 1.26312e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73325e+03 -2.49226e+02 -3.82686e+04 3.61721e+04 6.46219e+03 Total Energy Temperature Pressure (bar) 4.26343e+04 2.96325e+02 -6.76358e+02 Step Time Lambda 98000 196.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.21108e+02 1.92939e+02 6.82828e+04 1.27638e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.59550e+03 -2.49226e+02 -3.82934e+04 3.60261e+04 6.68211e+03 Total Energy Temperature Pressure (bar) 4.27082e+04 3.06409e+02 -9.27737e+02 Step Time Lambda 98100 196.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.66627e+02 1.90661e+02 6.82828e+04 1.23990e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67232e+03 -2.49226e+02 -3.81865e+04 3.62166e+04 6.59353e+03 Total Energy Temperature Pressure (bar) 4.28101e+04 3.02347e+02 -1.46502e+03 Step Time Lambda 98200 196.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.11577e+02 2.04750e+02 6.82828e+04 1.28980e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91978e+03 -2.49226e+02 -3.81893e+04 3.64701e+04 6.39244e+03 Total Energy Temperature Pressure (bar) 4.28626e+04 2.93126e+02 3.42830e+02 Step Time Lambda 98300 196.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.51605e+02 2.17082e+02 6.82828e+04 1.26737e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.61886e+03 -2.49226e+02 -3.81778e+04 3.62106e+04 6.61642e+03 Total Energy Temperature Pressure (bar) 4.28270e+04 3.03397e+02 -1.30652e+03 Step Time Lambda 98400 196.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13293e+02 1.98583e+02 6.82828e+04 1.26811e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.67589e+03 -2.49226e+02 -3.80496e+04 3.63398e+04 6.46763e+03 Total Energy Temperature Pressure (bar) 4.28075e+04 2.96574e+02 -6.73192e+02 Step Time Lambda 98500 197.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20656e+02 1.91135e+02 6.82828e+04 1.28191e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.57736e+03 -2.49226e+02 -3.80187e+04 3.62859e+04 6.54485e+03 Total Energy Temperature Pressure (bar) 4.28308e+04 3.00115e+02 -8.61755e+02 Step Time Lambda 98600 197.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.61480e+02 1.79150e+02 6.82828e+04 1.23796e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.83509e+03 -2.49226e+02 -3.82158e+04 3.63314e+04 6.50467e+03 Total Energy Temperature Pressure (bar) 4.28361e+04 2.98273e+02 -8.00657e+02 Step Time Lambda 98700 197.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20373e+02 1.75627e+02 6.82828e+04 1.27842e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.74844e+03 -2.49226e+02 -3.84422e+04 3.60142e+04 6.68542e+03 Total Energy Temperature Pressure (bar) 4.26997e+04 3.06561e+02 -5.99874e+02 Step Time Lambda 98800 197.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.16340e+02 2.10225e+02 6.82828e+04 1.27683e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.91206e+03 -2.49226e+02 -3.85247e+04 3.61243e+04 6.51409e+03 Total Energy Temperature Pressure (bar) 4.26384e+04 2.98705e+02 -3.17130e+02 Step Time Lambda 98900 197.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.20878e+02 1.96588e+02 6.82828e+04 1.29276e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.84990e+03 -2.49226e+02 -3.85505e+04 3.60432e+04 6.58638e+03 Total Energy Temperature Pressure (bar) 4.26296e+04 3.02020e+02 -2.12802e+02 Step Time Lambda 99000 198.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.37144e+02 1.86116e+02 6.82828e+04 1.23932e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.95416e+03 -2.49226e+02 -3.87433e+04 3.59070e+04 6.62832e+03 Total Energy Temperature Pressure (bar) 4.25353e+04 3.03943e+02 -7.62855e+02 Step Time Lambda 99100 198.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 1.85709e+02 1.80046e+02 6.82828e+04 1.31425e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93163e+03 -2.49226e+02 -3.86490e+04 3.59962e+04 6.54619e+03 Total Energy Temperature Pressure (bar) 4.25424e+04 3.00177e+02 3.90966e+02 Step Time Lambda 99200 198.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.04400e+02 1.88699e+02 6.82828e+04 1.26623e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.69496e+03 -2.49226e+02 -3.83172e+04 3.60706e+04 6.58811e+03 Total Energy Temperature Pressure (bar) 4.26587e+04 3.02099e+02 -1.01656e+03 Step Time Lambda 99300 198.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.26422e+02 1.79965e+02 6.82828e+04 1.27457e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.73843e+03 -2.49226e+02 -3.84779e+04 3.59750e+04 6.62420e+03 Total Energy Temperature Pressure (bar) 4.25992e+04 3.03754e+02 -8.76752e+02 Step Time Lambda 99400 198.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.05849e+02 2.03993e+02 6.82828e+04 1.30254e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.10607e+03 -2.49226e+02 -3.87058e+04 3.61462e+04 6.47192e+03 Total Energy Temperature Pressure (bar) 4.26181e+04 2.96771e+02 4.27803e+02 Step Time Lambda 99500 199.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.00315e+02 1.92050e+02 6.82828e+04 1.26146e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.93476e+03 -2.49226e+02 -3.86702e+04 3.59519e+04 6.63725e+03 Total Energy Temperature Pressure (bar) 4.25892e+04 3.04352e+02 -6.07860e+02 Step Time Lambda 99600 199.20001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.06414e+02 1.86377e+02 6.82828e+04 1.27029e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.27127e+03 -2.49226e+02 -3.78713e+04 3.60966e+04 6.54248e+03 Total Energy Temperature Pressure (bar) 4.26391e+04 3.00007e+02 -1.45894e+03 Step Time Lambda 99700 199.40001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.22373e+02 2.08587e+02 6.82828e+04 1.28187e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 5.12610e+03 -2.49226e+02 -3.88514e+04 3.60211e+04 6.61959e+03 Total Energy Temperature Pressure (bar) 4.26407e+04 3.03542e+02 1.63921e+02 Step Time Lambda 99800 199.60001 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.14052e+02 1.62390e+02 6.82828e+04 1.25676e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.52719e+03 -2.49226e+02 -3.80379e+04 3.61561e+04 6.54202e+03 Total Energy Temperature Pressure (bar) 4.26981e+04 2.99985e+02 -1.34396e+03 Step Time Lambda 99900 199.80000 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.34130e+02 2.06569e+02 6.82828e+04 1.28547e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82350e+03 -2.49226e+02 -3.82566e+04 3.63267e+04 6.45886e+03 Total Energy Temperature Pressure (bar) 4.27855e+04 2.96172e+02 -3.16060e+02 Step Time Lambda 100000 200.00002 0.00000 Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.45887e+02 2.16172e+02 6.82828e+04 1.26894e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.77239e+03 -2.49226e+02 -3.81938e+04 3.63431e+04 6.55407e+03 Total Energy Temperature Pressure (bar) 4.28972e+04 3.00538e+02 -9.60892e+02 <====== ############### ==> <==== A V E R A G E S ====> <== ############### ======> Energies (kJ/mol) Bond Angle Proper Dih. LJ-14 Coulomb-14 2.13718e+02 1.86625e+02 6.82828e+04 1.27743e+03 0.00000e+00 LJ (SR) Disper. corr. Coulomb (SR) Potential Kinetic En. 4.82486e+03 -2.49226e+02 -3.83925e+04 3.61437e+04 6.59600e+03 Total Energy Temperature Pressure (bar) 4.27397e+04 3.02461e+02 -3.69163e+02 Total Virial (kJ/mol) 2.49301e+03 6.01486e+00 5.48152e+00 5.98937e+00 2.50104e+03 1.08584e+01 5.46720e+00 1.08829e+01 2.48954e+03 Pressure (bar) -3.51372e+02 -8.29975e+00 -5.78647e+00 -8.26794e+00 -3.63661e+02 -1.58269e+01 -5.76860e+00 -1.58575e+01 -3.92456e+02 Total Dipole (Debye) 9.16048e-01 4.45407e-01 2.90434e+00 <====== ###############################