Compiler and run-time data =========================================================================== RASPA 2.0.35 Compiled as a 64-bits application Compiler: gcc Intel(R) C++ gcc 6.4 mode Compile Date = Oct 17 2018, Compile Time = 10:00:53 Mon Nov 12 22:43:50 2018 Simulation started on Monday, November 12. The start time was 10:43 PM. Hostname: The start time was 10:43 PM. OS type: The start time was 10:43 PM. OS release: The start time was 10:43 PM. OS version: The start time was 10:43 PM. Simulation =========================================================================== Dimensions: 3 Random number seed: 1542059030 RASPA directory set to: /home/deeg/RASPA/simulations String appended to output-files: Number of cycles: 1000 Number of initializing cycles: 0 Number of equilibration cycles: 0 Print every: 100 Rectangular boundary condition applied Timestep: 0.000500 Degrees of freedom: 0 Translational Degrees of freedom: 0 Rotational Degrees of freedom: 0 Degrees of freedom Framework: 0 Mutual consistent basic set of units: ====================================== Unit of temperature: Kelvin Unit of length: 1e-10 [m] Unit of time: 1e-12 [s] Unit of mass: 1.66054e-27 [kg] Unit of charge: 1.60218e-19 [C/particle] Derived units and their conversion factors: =========================================== Unit of energy: 1.66054e-23 [J] Unit of force: 1.66054e-13 [N] Unit of pressure: 1.66054e+07 [Pa] Unit of velocity: 100 [m/s] Unit of acceleration: 1e-08 [m^2/s] Unit of diffusion: 1e-08 [m^2/s] Unit of dipole moment: 1.60218e-29 [C.m] Unit of electric potential: 0.000103643 [V] Unit of electric field: 1.03643e+06 [V] Unit of polarizability: 1.54587e-35 [-] Unit of Coulomb potential: 167101.0800066561 [K] Unit of dielectric constant: 0.0000154587 [s^2 C^2/(kg m^3)] Unit of wave vectors: 5.3088374589 [cm^1] Boltzmann constant: 0.8314464919 [-] Internal conversion factors: =========================================== Energy to Kelvin: 1.2027242847 FH correction factor 2.0211930949 Heat capacity conversion factor: 10.0000088723 From Debye to internal units: 4.8032067991 Isothermal compressibility conversion factor: 0.0000000602 Energy conversion factors: =========================================== From mdyne/A to kcal/mol/A^2: 143.933 From mdyne/A to kj/mol/A^2: 602.214 From mdyne/A to K/A^2: 72429.7 From mdyne A/rad^2 to kcal/mol/deg^2: 0.0438444 Properties computed =========================================================================== Movies: no Radial Distribution Function: no Number of molecules GCMC histogram: no Histogram of the molecule positions: no Free energy profiles: no Pore Size Distribution Function: no End-to-end distance: no Histogram of the energy of the system: no Compute thermodynamic factors: no Framework spacing histograms: no Residence times histograms: no Distance histograms: no Bend Angle histograms: no Dihedral angle histograms: no Angle between planes histograms: no Molecule properties: no Infra-red spectra: no Mean-squared displacement using modified order-N algorithm: no Velocity-autocorrelation function modified order-N algorithm: no Rotational velocity-autocorrelation function modified order-N algorithm: no Molecular orientation-autocorrelation function modified order-N algorithm: no Bond orientation-autocorrelation function modified order-N algorithm: no Mean-squared displacement (conventional algorithm): no Velocity-autocorrelation function (conventional algorithm): no 3D density grid for adsorbates: no Compute cation an/or adsorption sites: no dcTST snapshots: no Compute pressure and stress: no VTK =========================================================================== VTK fractional-range position framework atoms: [-0.001000,1.001000] [-0.001000,1.001000] [-0.001000,1.001000] VTK fractional-range position framework bonds: [-0.151000,1.151000] [-0.151000,1.151000] [-0.151000,1.151000] VTK fractional-range com-position adsorbate molecules: [-0.101000,1.101000] [-0.101000,1.101000] [-0.101000,1.101000] VTK fractional-range com-position cation molecules: [-0.101000,1.101000] [-0.101000,1.101000] [-0.101000,1.101000] 3D free energy grid made for the full simulation-cell Thermo/Baro-stat NHC parameters =========================================================================== External temperature: 298 [K] Beta: 0.00403598 [energy unit] External Pressure: 0 [Pa] Thermostat chain-length: 3 Timescale parameter for thermostat: 0.150000 [ps] Barostat chain-length: 3 Timescale parameter for barostat: 0.150000 [ps] Number of Yoshida-Suzuki decomposition steps: 5 Number of respa steps: 5 Method and settings for electrostatics =============================================================================== Dielectric constant of the medium : 1.000000 Charge from charge-equilibration: no Ewald summation is used (exact solution of a periodic system) Relative precision : 1e-06 Alpha convergence parameter : 0.265058 kvec (x,y,z) : 8 7 10 CFC-RXMC parameters =========================================================================== Number of reactions: 0 Rattle parameters =========================================================================== Distance constraint type: r^2-r^2_0 Bend angle constraint type: theta-theta_0 Dihedral angle constraint type: phi-phi_0 Inversion-bend angle constraint type: chi-chi_0 Out-of-plane distance constraint type: r-r_0 Spectra parameters =========================================================================== Compute normal modes: no Minimization parameters =========================================================================== Generalized coordinates are: Cartesian center-of-mass, elements of the orientational matrix p1,p2,p3 and strain Potential derivatives are evaluated: analytically Translation of the system is removed from the generalized Hessian: no Rotation of the system is removed from the generalized Hessian: no Maximum step-length: 0.3 Convergence factor: 1 Maximum number of minimization steps: 10000 Use gradients in the line-minimizations: yes RMS gradient tolerance: 1e-06 Maximum gradient tolerance: 1e-06 Distance constraints: 0 Angle constraints: 0 Dihedral constraints: 0 Improper dihedral constraints: 0 Inversion-bend constraints: 0 Out-of-plane constraints: 0 Harmonic distance constraints: 0 Harmonic angle constraints: 0 Harmonic dihedral constraints: 0 Dihedral mid-point measurements: 0 All framework atoms are fixed Fixed adsorbate atoms: Fixed adsorbate groups (center-of-mass): Fixed adsorbate groups (orientation): Fixed cation atoms: Fixed cation groups (center-of-mass): Fixed cation groups (orientation): dcTST parameters =========================================================================== Free energy profiles computed: no Free energy profiles written every 5000 cycles Free energy mapping: mapped to a,b,c-coordinates BarrierPosition: 0.0000000000 0.0000000000 0.0000000000 BarrierNormal: 0.0000000000 0.0000000000 0.0000000000 Start with a molecule on top of the barrier: no Maximum distance to barrier (e.g. distance to minumum free energy): 0.0000000000 [A] Maximum trajectory time: 10.0000000000 [ps] Each configuration is used with 5 different initial velocities Cbmc parameters =========================================================================== Biasing method: using only the VDW part Number of trial positions: 10 Number of trial positions (reinsertion): 10 Number of trial positions (partial reinsertion): 10 Number of trial positions (identity-change): 10 Number of trial positions (Gibbs particle transfer): 10 Number of trial positions (insertion/deletion): 10 Number of trial positions (Widom insertion): 10 Number of trial positions coupled Torsion-selection: 100 Number of trial positions first bead: 10 Number of trial positions first bead (reinsertion): 10 Number of trial positions first bead (partial reinsertion): 10 Number of trial positions first bead (identity-change): 10 Number of trial positions first bead (Gibbs particle transfer): 10 Number of trial positions first bead (insertion/deletion): 10 Number of trial positions first bead (Widom insertion): 10 Number of trial moves per open bead: 150 Target acceptance ratio small-mc scheme: 0.400000 Energy overlap criteria: 1e+07 Minimal Rosenbluth factor: 1e-150 Pseudo atoms: 11 =========================================================================== Pseudo Atom[ 0] Name UNIT Oxidation: Element: H pdb-name: H Scat. Types: 1 1 Mass=1.000000000 B-factor:0.000 Charge=1.000000000 Polarization=0.000000000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Absolute), Radius: 1.000 [A], Framework-atom: no Pseudo Atom[ 1] Name He Oxidation: +0 Element: He pdb-name: He Scat. Types: 3 2 Mass=4.002602000 B-factor:1.000 Charge=0.000000000 Polarization=0.000000000 [A^3] (considered a chargeless atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Relative), Radius: 1.000 [A], Framework-atom: no Pseudo Atom[ 2] Name CH4_sp3 Oxidation: +0 Element: CH4 pdb-name: CH4 Scat. Types: -1 -1 Mass=16.042460000 B-factor:1.000 Charge=0.000000000 Polarization=0.000000000 [A^3] (considered a chargeless atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Absolute), Radius: 1.000 [A], Framework-atom: no Pseudo Atom[ 3] Name C_co2 Oxidation: +0 Element: C pdb-name: C Scat. Types: 7 6 Mass=12.000000000 B-factor:1.000 Charge=0.700000000 Polarization=0.000000000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Relative), Radius: 0.720 [A], Framework-atom: no Pseudo Atom[ 4] Name O_co2 Oxidation: +0 Element: O pdb-name: O Scat. Types: 9 8 Mass=15.999400000 B-factor:1.000 Charge=-0.350000000 Polarization=0.000000000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Relative), Radius: 0.680 [A], Framework-atom: no Pseudo Atom[ 5] Name N_n2 Oxidation: +0 Element: N pdb-name: N Scat. Types: 8 7 Mass=14.006740000 B-factor:1.000 Charge=-0.482000000 Polarization=0.000000000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Relative), Radius: 0.700 [A], Framework-atom: no Pseudo Atom[ 6] Name N_com Oxidation: +0 Element: - pdb-name: N Scat. Types: 0 7 Mass=0.000000000 B-factor:1.000 Charge=0.964000000 Polarization=0.000000000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Relative), Radius: 0.700 [A], Framework-atom: no Pseudo Atom[ 7] Name C Oxidation: Element: C pdb-name: C Scat. Types: 7 6 Mass=12.010735897 B-factor:0.000 Charge=-0.070757804 (av) Polarization=1.760000000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Absolute), Radius: 0.750 [A], Framework-atom: yes (charge from structure file) Pseudo Atom[ 8] Name H Oxidation: Element: H pdb-name: H Scat. Types: 1 1 Mass=1.007940754 B-factor:0.000 Charge=0.135693403 (av) Polarization=0.666793000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Absolute), Radius: 0.320 [A], Framework-atom: yes (charge from structure file) Pseudo Atom[ 9] Name O Oxidation: Element: O pdb-name: O Scat. Types: 9 8 Mass=15.999404927 B-factor:0.000 Charge=-0.533850250 (av) Polarization=0.802000000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Absolute), Radius: 0.640 [A], Framework-atom: yes (charge from structure file) Pseudo Atom[ 10] Name N Oxidation: Element: N pdb-name: N Scat. Types: 8 7 Mass=14.006703212 B-factor:0.000 Charge=-0.308761963 (av) Polarization=1.100000000 [A^3] (considered a charged atom and no polarization) Interactions: yes Anisotropic factor: 0.000 [-] (Absolute), Radius: 0.710 [A], Framework-atom: yes (charge from structure file) Forcefield: Dreiding-COF =========================================================================== Minimal distance: 1 CutOff VDW : 12.800000 (163.840000) CutOff VDW switching on: 11.520000 (132.710400) CutOff charge-charge : 12.000000 (144.000000) CutOff charge-charge switching on: 7.800000 (60.840000) CutOff charge-bonddipole : 12.000000 (144.000000) CutOff charge-bondipole switching on: 8.400000 (70.560000) CutOff bonddipole-bonddipole : 12.000000 (144.000000) CutOff bonddipole-bondipole switching on: 9.000000 (81.000000) Polarization is neglected TailCorrections are used All potentials are unshifted !!!!!! General mixing rule: Lorentz-Berthelot mixing rules are used FIRST for cross terms 0 cross terms are overwritten using the individual mixing rules from the file 'force_field_mixing_rules.def' and then 0 terms are overwritten using the specific interactions from the file 'force_field.def' The force field and all the interactions: He - He [LENNARD_JONES] p_0/k_B: 10.90000 [K], p_1: 2.64000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes He - CH4_sp3 [LENNARD_JONES] p_0/k_B: 40.16466 [K], p_1: 3.18500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes He - C_co2 [LENNARD_JONES] p_0/k_B: 17.15517 [K], p_1: 2.72000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes He - O_co2 [LENNARD_JONES] p_0/k_B: 29.34451 [K], p_1: 2.84500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes He - N_n2 [LENNARD_JONES] p_0/k_B: 19.80909 [K], p_1: 2.97500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes He - N_com [ZERO_POTENTIAL] He - C [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 22.84042 [K], p_1: 3.05500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes He - H [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 9.13136 [K], p_1: 2.74500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes He - O [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 22.91237 [K], p_1: 2.83500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes He - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 20.60553 [K], p_1: 2.95000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes CH4_sp3 - CH4_sp3 [LENNARD_JONES] p_0/k_B: 148.00000 [K], p_1: 3.73000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes CH4_sp3 - C_co2 [LENNARD_JONES] p_0/k_B: 63.21392 [K], p_1: 3.26500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes CH4_sp3 - O_co2 [LENNARD_JONES] p_0/k_B: 108.12955 [K], p_1: 3.39000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes CH4_sp3 - N_n2 [LENNARD_JONES] p_0/k_B: 72.99315 [K], p_1: 3.52000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes CH4_sp3 - N_com [ZERO_POTENTIAL] CH4_sp3 - C [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 84.16310 [K], p_1: 3.60000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes CH4_sp3 - H [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 33.64752 [K], p_1: 3.29000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes CH4_sp3 - O [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 84.42822 [K], p_1: 3.38000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes CH4_sp3 - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 75.92789 [K], p_1: 3.49500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C_co2 - C_co2 [LENNARD_JONES] p_0/k_B: 27.00000 [K], p_1: 2.80000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C_co2 - O_co2 [LENNARD_JONES] p_0/k_B: 46.18441 [K], p_1: 2.92500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C_co2 - N_n2 [LENNARD_JONES] p_0/k_B: 31.17691 [K], p_1: 3.05500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C_co2 - N_com [ZERO_POTENTIAL] C_co2 - C [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 35.94784 [K], p_1: 3.13500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C_co2 - H [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 14.37157 [K], p_1: 2.82500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C_co2 - O [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 36.06107 [K], p_1: 2.91500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C_co2 - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 32.43040 [K], p_1: 3.03000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes O_co2 - O_co2 [LENNARD_JONES] p_0/k_B: 79.00000 [K], p_1: 3.05000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes O_co2 - N_n2 [LENNARD_JONES] p_0/k_B: 53.32917 [K], p_1: 3.18000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes O_co2 - N_com [ZERO_POTENTIAL] O_co2 - C [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 61.48999 [K], p_1: 3.26000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes O_co2 - H [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 24.58305 [K], p_1: 2.95000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes O_co2 - O [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 61.68369 [K], p_1: 3.04000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes O_co2 - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 55.47330 [K], p_1: 3.15500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes N_n2 - N_n2 [LENNARD_JONES] p_0/k_B: 36.00000 [K], p_1: 3.31000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes N_n2 - N_com [ZERO_POTENTIAL] N_n2 - C [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 41.50899 [K], p_1: 3.39000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes N_n2 - H [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 16.59485 [K], p_1: 3.08000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes N_n2 - O [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 41.63974 [K], p_1: 3.17000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes N_n2 - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 37.44740 [K], p_1: 3.28500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes N_com - N_com [ZERO_POTENTIAL] N_com - C [ZERO_POTENTIAL_CONTINUOUS_FRACTIONAL] N_com - H [ZERO_POTENTIAL_CONTINUOUS_FRACTIONAL] N_com - O [ZERO_POTENTIAL_CONTINUOUS_FRACTIONAL] N_com - N [ZERO_POTENTIAL_CONTINUOUS_FRACTIONAL] C - C [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 47.86100 [K], p_1: 3.47000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C - H [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 19.13432 [K], p_1: 3.16000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C - O [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 48.01176 [K], p_1: 3.25000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes C - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 43.17788 [K], p_1: 3.36500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes H - H [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 7.64970 [K], p_1: 2.85000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes H - O [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 19.19460 [K], p_1: 2.94000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes H - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 17.26206 [K], p_1: 3.05500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes O - O [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 48.16300 [K], p_1: 3.03000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes O - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 43.31389 [K], p_1: 3.14500 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes N - N [LENNARD_JONES_CONTINUOUS_FRACTIONAL] p_0/k_B: 38.95300 [K], p_1: 3.26000 [A], shift/k_B: 0.00000000 [K], tailcorrection: yes MoleculeDefinitions: =========================================================================== Component 0 [CO2] (Adsorbate molecule) MoleculeDefinitions: TraPPE Component contains (at least some) atoms which are charged Component contains no atoms with point dipoles (polarization) Component has a net charge of 0.000000 Ideal chain Rosenbluth weight: 1 Ideal chain total energy: 0.000000 Critical temparure [K]: 304.128200 Critical pressure [Pa]: 7377300.000000 Acentric factor [-]: 0.223940 RXMC partition factor [-]: 0.000000 Vapour=stable, Liquid=metastable MolFraction: 1.0000000000 [-] Compressibility: 0.0000000000 [-] Density of the bulk fluid phase: 0.0000000000 [kg/m^3] Amount of excess molecules: 0.0000000000 [-] Conversion factor molecules/unit cell -> mol/kg: 0.1768347953 [-] Conversion factor molecules/unit cell -> gr/gr: 7.7805187928 [-] Conversion factor molecules/unit cell -> cm^3 STP/gr: 3.9635708139 [-] Conversion factor molecules/unit cell -> cm^3 STP/cm^3: 1.3585497144 [-] Conversion factor mol/kg -> cm^3 STP/gr: 22.4139757476 [-] Conversion factor mol/kg -> cm^3 STP/cm^3: 7.6825927381 [-] Partial pressure: -16605402.00000000000000 [Pa] -124540.51499999999942 [Torr] -166.05402000000001 [bar] -163.88257586972614 [atm] Fugacity coefficient: -1.0000000000 [-] Partial fugacity: 16605402.00000000000000 [Pa] 124540.51499999999942 [Torr] 166.05402000000001 [bar] 163.88257586972614 [atm] Molecule contains 3 number of atoms atom: 0 is of type: 4 [ O_co2] (group: 0) atom: 1 is of type: 3 [ C_co2] (group: 0) atom: 2 is of type: 4 [ O_co2] (group: 0) Molecule contains 0 chirality centers Molecule contains 1 number of groups group: 0 containing: 3 elements ------------------------------------------------- the group is rigid and linear Mass: 43.998800 [a.u.] Mass: 2.666844 [kg/m^3] Rotational Degrees of freedom: 2 Diagonalized inertia vector: 43.0575852800 43.0575852800 0.0000000000 number of atoms: 3 element: 0 atom: 0 [ O_co2] Charge: -0.350000 Anisotropy: 0.000000 Position: 0.000000 -0.000000 1.160000 Connectivity: 1 (1 ) element: 1 atom: 1 [ C_co2] Charge: 0.700000 Anisotropy: 0.000000 Position: 0.000000 -0.000000 0.000000 Connectivity: 2 (0 2 ) element: 2 atom: 2 [ O_co2] Charge: -0.350000 Anisotropy: 0.000000 Position: 0.000000 -0.000000 -1.160000 Connectivity: 1 (1 ) number of permanent dipoles: 0 number of polarizabilities: 0 Dipole: 0.0000000000 [D] Quadrupole: 2.2621182741 2.2621182741 -4.5242365482 [D Angstrom] Quadrupole tensor [D Angstrom] 2.2621182741 0.0000000000 0.0000000000 0.0000000000 2.2621182741 0.0000000000 0.0000000000 0.0000000000 -4.5242365482 Starting bead for growth : 0 Degrees of freedom : 0 Translational degrees of freedom : 0 Rotational degrees of freedom : 0 Vibrational degrees of freedom : 0 Constraint degrees of freedom : 0 Number of atoms : 3 Number of constraint bonds : 0 Number of constraint bends : 0 Number of constraint inversion bends : 0 Number of constraint torsions : 0 Number of constraint improper torsions : 0 Number of constraint improper torsions : 0 Number of bonds : 2 Number of Urey-Bradleys : 0 Number of bends : 0 Number of inversion bends : 0 Number of torsions : 0 Number of improper torsions : 0 Number of improper torsions : 0 Number of bond/bond cross terms : 0 Number of bond/bend cross terms : 0 Number of bend/bend cross terms : 0 Number of stretch/torsion cross terms : 0 Number of bend/torsion cross terms : 0 Number of charges : 3 Number of bond-dipoles : 0 Number of intra Van der Waals : 0 Number of intra charge-charge Coulomb : 0 Number of intra charge-bonddipole Coulomb : 0 Number of intra bonddipole-bonddipole Coulomb : 0 Number of excluded intra charge-charge Coulomb : 3 Number of excluded intra charge-bonddipole Coulomb : 0 Number of excluded intra bonddipole-bonddipole Coulomb : 0 Number of cbmc-config moves : 0 Particle Moves: ProbabilityTranslationMove: 0.000000 TranslationDirection: XYZ Percentage of random translation moves: 0.000000 Percentage of rotation moves: 0.000000 Percentage of random rotation moves: 0.000000 Percentage of partial reinsertion moves: 0.000000 Percentage of reinsertion moves: 0.000000 Percentage of reinsertion-in-place moves: 0.000000 Percentage of reinsertion-in-plane moves: 0.000000 Percentage of identity-change moves: 0.000000 Percentage of swap (insert/delete) moves: 0.000000 Percentage of CF swap lambda moves: 0.000000 Percentage of CB/CFMC swap lambda moves: 0.000000 Percentage of Widom insertion moves: 100.000000 Percentage of CF-Widom insertion moves: 0.000000 Percentage of Gibbs Widom insertion moves: 0.000000 Percentage of surface-area moves: 0.000000 Percentage of Gibbs particle-transfer moves: 0.000000 Percentage of Gibbs identity-change moves: 0.000000 Percentage of CF Gibbs lambda-transfer moves: 0.000000 Percentage of CB/CFMC Gibbs lambda-transfer moves: 0.000000 Percentage of exchange frac./int. particle moves: 0.000000 Percentage of fractional mol. to other box moves: 0.000000 Percentage of lambda-change moves: 0.000000 Percentage of fractional to integer moves: 0.000000 System Moves: Percentage of parallel-tempering moves: 0.000000 Percentage of hyper-parallel-tempering moves: 0.000000 Percentage of parallel-mol-fraction moves: 0.000000 Component A: 0 B: 1 Percentage of chiral inversion moves: 0.000000 Percentage of Hybrid-NVE moves: 0.000000 Percentage of Hybrid-NPH moves: 0.000000 Percentage of Hybrid-NPHPR moves: 0.000000 Percentage of volume-change moves: 0.000000 Percentage of box-shape-change moves: 0.000000 Percentage of Gibbs volume-change moves: 0.000000 Percentage of framework-change moves: 0.000000 Percentage of framework-shift moves: 0.000000 Percentage of reactive MC moves: 0.000000 Moves are restricted: No No biased sampling used for this component Number of Bonds: 2 -------------------------------------------- Bond interaction 0: A=0 B=1 Type:RIGID_BOND r_0=1.1600000000 [A] Bond interaction 1: A=1 B=2 Type:RIGID_BOND r_0=1.1600000000 [A] number of identity-config changes: 1 -------------------------------------------- nr fixed 1: 0 Number of pockets blocked in a unitcell: 0 Pockets are blocked for this component Block-pockets Filename: component_0.block Framework Status =========================================================================== Lowenstein's rule obeyed by framework Framework is modelled as: rigid Number of charges: 768 Number of bonddipoles: 0 System Properties =========================================================================== Unit cell size: 28.393500 26.445800 36.485200 Cell angles (radians) alpha: 1.570796 beta: 1.570796 gamma: 1.570796 Cell angles (degrees) alpha: 90.000000 beta: 90.000000 gamma: 90.000000 Number of unitcells [a]: 1 Number of unitcells [b]: 1 Number of unitcells [c]: 1 RECTANGULAR Boundary conditions: alpha=beta=gamma=90 degrees Cartesian axis A is collinear with crystallographic axis a Cartesian axis B is collinear with (axb)xA Cartesian axis C is collinear with (axb) lengths of cell vectors: 28.39350 26.44580 36.48520 cosines of cell angles: 0.00000 0.00000 0.00000 perpendicular cell widths: 28.39350 26.44580 36.48520 volume of the cell: 27396.328859379959 (A^3) Orthogonalization matrix Box Transforms fractional coordinates abc into orthonormal Cartesian coordinates xyz Deorthogonalization matrix InverseBox Transforms orthonormal Cartesian coordinates xyz into fractional coordinates xyz Box[0]: 28.393500000000 0.000000000000 0.000000000000 0.000000000000 26.445800000000 0.000000000000 0.000000000000 0.000000000000 36.485200000000 Inverse box[0]: 0.035219328367 -0.000000000000 -0.000000000000 0.000000000000 0.037813187727 -0.000000000000 0.000000000000 0.000000000000 0.027408373806 Unitcell box[0]: 28.393500000000 0.000000000000 0.000000000000 0.000000000000 26.445800000000 0.000000000000 0.000000000000 0.000000000000 36.485200000000 Unitcell inverse box[0]: 0.035219328367 -0.000000000000 -0.000000000000 0.000000000000 0.037813187727 -0.000000000000 0.000000000000 0.000000000000 0.027408373806 lengths of cell vectors (inverse box): 0.03522 0.03781 0.02741 cosines of cell angles (inverse box): -0.00000 -0.00000 -0.00000 perpendicular cell widths (inverse): 0.03522 0.03781 0.02741 volume of the cell: 27396.328859379959 (A^3) No replicas are used Framework is simulated as 'rigid' Number of framework atoms: 768 Number of framework atoms in the unit cell: 768 Framework Mass: 5654.995659278596 [g/mol] Framework Density: 342.759036798638 [kg/m^3] 2.9175014883341 [cm^3/g] Helium void fraction: 0.00000000 Available pore volume: 0.00000000 [A^3] 0.00000000 [cm^3/g] Conversion factor from molecule/unit cell -> kmol/m^3: 0.0606117, kmol/m^3 accesible pore volume: inf Number Of Frameworks (per system): 1 ---------------------------------------------------------------------- Framework name: framework Space group: 1 Identifier: 1 short international Hermann-Mauguin symbol: P 1 long international Hermann-Mauguin symbol: P 1 Hall symbol: P 1 Number of lattice translations: 1 [ (0,0,0) ] acentric/centric: acentric chiral: no enantiomorphic: no number of operators: 1 'x,y,z' Framework is simulated as 'rigid' Shift: 0.000000 0.000000 0.000000 Number of framework atoms: 768 Number of asymmetric atoms: 768 Number of free framework atoms: 0 Number of fixed framework atoms: 768 Number of framework atoms in the unit cell: 768 Framework Mass: 5654.995659278596 [g/mol] Framework Density: 342.759036798638 [kg/m^3] Framework has net charge: -0.000000 largest charge : 0.278692 smallest charge: -0.539570 Using FULL Host-guest interaction calculation (for testing purposes) Current Atom Status =========================================================================== Number of framework atoms : 768 Number of cations molecules : 0 Number of adsorbate molecules : 0 Component 0 : 0 molecules Pseudo Atoms 0 [ UNIT]: 0 atoms Pseudo Atoms 1 [ He]: 0 atoms Pseudo Atoms 2 [ CH4_sp3]: 0 atoms Pseudo Atoms 3 [ C_co2]: 0 atoms Pseudo Atoms 4 [ O_co2]: 0 atoms Pseudo Atoms 5 [ N_n2]: 0 atoms Pseudo Atoms 6 [ N_com]: 0 atoms Pseudo Atoms 7 [ C]: 384 atoms Pseudo Atoms 8 [ H]: 336 atoms Pseudo Atoms 9 [ O]: 16 atoms Pseudo Atoms 10 [ N]: 32 atoms Current (initial full energy) Energy Status =========================================================================== Internal energy: Host stretch energy: 0.00000000 Host UreyBradley energy: 0.00000000 Host bend energy: 0.00000000 Host inversion-bend energy: 0.00000000 Host torsion energy: 0.00000000 Host improper torsion energy: 0.00000000 Host out-of-plane energy: 0.00000000 Host stretch/stretch energy: 0.00000000 Host bend/bend energy: 0.00000000 Host stretch/bend energy: 0.00000000 Host stretch/torsion energy: 0.00000000 Host bend/torsion energy: 0.00000000 Adsorbate stretch energy: 0.00000000 Adsorbate UreyBradley energy: 0.00000000 Adsorbate bend energy: 0.00000000 Adsorbate inversion-bend energy: 0.00000000 Adsorbate torsion energy: 0.00000000 Adsorbate improper torsion energy: 0.00000000 Adsorbate out-of-plane energy: 0.00000000 Adsorbate stretch/stretch energy: 0.00000000 Adsorbate bend/bend energy: 0.00000000 Adsorbate stretch/bend energy: 0.00000000 Adsorbate stretch/torsion energy: 0.00000000 Adsorbate bend/torsion energy: 0.00000000 Adsorbate intra VDW energy: 0.00000000 Adsorbate intra charge-charge Coulomb energy: 0.00000000 Adsorbate intra charge-bonddipole Coulomb energy: 0.00000000 Adsorbate intra bonddipole-bonddipole Coulomb energy: 0.00000000 Cation stretch energy: 0.00000000 Cation UreyBradley energy: 0.00000000 Cation bend energy: 0.00000000 Cation inversion-bend energy: 0.00000000 Cation torsion energy: 0.00000000 Cation improper torsion energy: 0.00000000 Cation out-of-plane energy: 0.00000000 Cation stretch/stretch energy: 0.00000000 Cation bend/bend energy: 0.00000000 Cation stretch/bend energy: 0.00000000 Cation stretch/torsion energy: 0.00000000 Cation bend/torsion energy: 0.00000000 Cation intra VDW energy: 0.00000000 Cation intra charge-charge Coulomb energy: 0.00000000 Cation intra charge-bonddipole Coulomb energy: 0.00000000 Cation intra bonddipole-bonddipole Coulomb energy: 0.00000000 Host/Host energy: 0.00000000 Host/Host VDW energy: 0.00000000 Host/Host Coulomb energy: 0.00000000 Host/Host charge-charge Real energy: 0.00000000 Host/Host charge-charge Fourier energy: 0.00000000 Host/Host charge-bonddipole Real energy: 0.00000000 Host/Host charge-bonddipole Fourier energy: 0.00000000 Host/Host bondipole-bonddipole Real energy: 0.00000000 Host/Host bondipole-bonddipole Fourier energy: 0.00000000 Host/Adsorbate energy: 0.00000000 Host/Adsorbate VDW energy: 0.00000000 Host/Adsorbate Coulomb energy: 0.00000000 Host/Adsorbate charge-charge Real energy: 0.00000000 Host/Adsorbate charge-charge Fourier energy: 0.00000000 Host/Adsorbate charge-bonddipole Real energy: 0.00000000 Host/Adsorbate charge-bonddipole Fourier energy: 0.00000000 Host/Adsorbate bondipole-bonddipole Real energy: 0.00000000 Host/Adsorbate bondipole-bonddipole Fourier energy: 0.00000000 Host/Cation energy: 0.00000000 Host/Cation VDW energy: 0.00000000 Host/Cation Coulomb energy: 0.00000000 Host/Cation charge-charge Real energy: 0.00000000 Host/Cation charge-charge Fourier energy: 0.00000000 Host/Cation charge-bonddipole Real energy: 0.00000000 Host/Cation charge-bonddipole Fourier energy: 0.00000000 Host/Cation bondipole-bonddipole Real energy: 0.00000000 Host/Cation bondipole-bonddipole Fourier energy: 0.00000000 Adsorbate/Adsorbate energy: 0.00000000 Adsorbate/Adsorbate VDW energy: 0.00000000 Adsorbate/Adsorbate Coulomb energy: 0.00000000 Adsorbate/Adsorbate charge-charge Real energy: 0.00000000 Adsorbate/Adsorbate charge-charge Fourier energy: 0.00000000 Adsorbate/Adsorbate charge-bonddipole Real energy: 0.00000000 Adsorbate/Adsorbate charge-bonddipole Fourier energy: 0.00000000 Adsorbate/Adsorbate bondipole-bonddipole Real energy: 0.00000000 Adsorbate/Adsorbate bondipole-bonddipole Fourier energy: 0.00000000 Adsorbate/Cation energy: 0.00000000 Adsorbate/Cation VDW energy: 0.00000000 Adsorbate/Cation Coulomb energy: 0.00000000 Adsorbate/Cation charge-charge Real energy: 0.00000000 Adsorbate/Cation charge-charge Fourier energy: 0.00000000 Adsorbate/Cation charge-bonddipole Real energy: 0.00000000 Adsorbate/Cation charge-bonddipole Fourier energy: 0.00000000 Adsorbate/Cation bondipole-bonddipole Real energy: 0.00000000 Adsorbate/Cation bondipole-bonddipole Fourier energy: 0.00000000 Cation/Cation energy: 0.00000000 Cation/Cation VDW energy: 0.00000000 Cation/Cation Coulomb energy: 0.00000000 Cation/Cation charge-charge Real energy: 0.00000000 Cation/Cation charge-charge Fourier energy: 0.00000000 Cation/Cation charge-bonddipole Real energy: 0.00000000 Cation/Cation charge-bonddipole Fourier energy: 0.00000000 Cation/Cation bondipole-bonddipole Real energy: 0.00000000 Cation/Cation bondipole-bonddipole Fourier energy: 0.00000000 Polarization energy: Host polarization energy: 0.00000000 Adsorbate polarization energy: 0.00000000 Cation polarization energy: 0.00000000 Host back-polarization energy: 0.00000000 Adsorbate back-polarization energy: 0.00000000 Cation back-polarization energy: 0.00000000 Tail-correction energy: -2984.54126412 Distance constraints energy: 0.00000000 Angle constraints energy: 0.00000000 Dihedral constraints energy: 0.00000000 Inversion-bend constraints energy: 0.00000000 Out-of-plane distance constraints energy: 0.00000000 Exclusion constraints energy: 0.00000000 =================================================================== Total energy: -2984.541264121617 Total Van der Waals: 0.000000 Total Coulomb: 0.000000 Total Polarization: 0.000000 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Starting simulation +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Average Properties at Current cycle: 0 out of 1000 ======================================================================================== Framework surface area: 0.0000000000 [m^2/g] 0.0000000000 [m^2/cm^3] 0.0000000000 [A^2] Framework 0 individual surface area: 0.0000000000 [m^2/g] 0.0000000000 [m^2/cm^3] 0.0000000000 [A^2] Cation surface area: 0.0000000000 [m^2/g] 0.0000000000 [m^2/cm^3] 0.0000000000 [A^2] Compressibility: -nan [-] Henry coefficients Component 0: 0 [mol/kg/Pa] (Rosenbluth factor new: 0 [-]) Energy _1-_0 from Widom Component 0: 0.0000000000 [K] ( 0.0000000000 [kJ/mol]) Component [CO2] average Widom: 0.0000000000, average chemical potential: inf [K] (average excess chemical potential: inf [K], ideal-gas contribution: inf [K]) Current cycle: 0 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 100 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 200 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 300 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 400 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 500 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 600 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 700 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 800 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current cycle: 900 out of 1000 ======================================================================================================== Net charge: -4e-07 (F: -4e-07, A: 0, C: 0) Current Box: 28.39350 0.00000 0.00000 [A] Average Box: 28.39350 0.00000 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 26.44580 0.00000 [A] 0.00000 0.00000 36.48520 [A] 0.00000 0.00000 36.48520 [A] Box-lengths: 28.39350 26.44580 36.48520 [A] Average: 28.39350 26.44580 36.48520 [A] Box-angles: 90.00000 90.00000 90.00000 [degrees] Average: 90.00000 90.00000 90.00000 [degrees] Volume: 27396.32886 [A^3] Average Volume: 27396.32886 [A^3] Loadings per component: ---------------------------------------------------------------------------------------------------------------------------------------------------- Component 0 (CO2), current number of integer/fractional/reaction molecules: 0/0/0 (avg. 0.00000), density: 0.00000 (avg. 0.00000) [kg/m^3] absolute adsorption: 0.00000 (avg. 0.00000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] excess adsorption: 0.0000000000 (avg. 0.0000000000) [mol/uc], 0.0000000000 (avg. 0.0000000000) [mol/kg], 0.0000000000 (avg. 0.0000000000) [mg/g] 0.0000000000 (avg. 0.0000000000) [cm^3 STP/g], 0.0000000000 (avg. 0.0000000000) [cm^3 STP/cm^3] ---------------------------------------------------------------------------------------------------------------------------------------------------- Degrees of freedom: 0 0 0 0 Number of Framework-atoms: 768 Number of Adsorbates: 0 (0 integer, 0 fractional, 0 reaction) Number of Cations: 0 (0 integer, 0 fractional, 0 reaction) Current total potential energy: -2984.5412641216 [K] (avg. -2984.5412641216) Current Host-Host energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Host-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Adsorbate energy: 0.0000000000 [K] (avg. 0.0000000000) Current Cation-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) Current Adsorbate-Cation energy: 0.0000000000 [K] (avg. 0.0000000000) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Finishing simulation +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Current (running energy) Energy Status =========================================================================== Internal energy: Host stretch energy: 0.00000000 Host UreyBradley energy: 0.00000000 Host bend energy: 0.00000000 Host inversion-bend energy: 0.00000000 Host torsion energy: 0.00000000 Host improper torsion energy: 0.00000000 Host out-of-plane energy: 0.00000000 Host stretch/stretch energy: 0.00000000 Host bend/bend energy: 0.00000000 Host stretch/bend energy: 0.00000000 Host stretch/torsion energy: 0.00000000 Host bend/torsion energy: 0.00000000 Adsorbate stretch energy: 0.00000000 Adsorbate UreyBradley energy: 0.00000000 Adsorbate bend energy: 0.00000000 Adsorbate inversion-bend energy: 0.00000000 Adsorbate torsion energy: 0.00000000 Adsorbate improper torsion energy: 0.00000000 Adsorbate out-of-plane energy: 0.00000000 Adsorbate stretch/stretch energy: 0.00000000 Adsorbate bend/bend energy: 0.00000000 Adsorbate stretch/bend energy: 0.00000000 Adsorbate stretch/torsion energy: 0.00000000 Adsorbate bend/torsion energy: 0.00000000 Adsorbate intra VDW energy: 0.00000000 Adsorbate intra charge-charge Coulomb energy: 0.00000000 Adsorbate intra charge-bonddipole Coulomb energy: 0.00000000 Adsorbate intra bonddipole-bonddipole Coulomb energy: 0.00000000 Cation stretch energy: 0.00000000 Cation UreyBradley energy: 0.00000000 Cation bend energy: 0.00000000 Cation inversion-bend energy: 0.00000000 Cation torsion energy: 0.00000000 Cation improper torsion energy: 0.00000000 Cation out-of-plane energy: 0.00000000 Cation stretch/stretch energy: 0.00000000 Cation bend/bend energy: 0.00000000 Cation stretch/bend energy: 0.00000000 Cation stretch/torsion energy: 0.00000000 Cation bend/torsion energy: 0.00000000 Cation intra VDW energy: 0.00000000 Cation intra charge-charge Coulomb energy: 0.00000000 Cation intra charge-bonddipole Coulomb energy: 0.00000000 Cation intra bonddipole-bonddipole Coulomb energy: 0.00000000 Host/Host energy: 0.00000000 Host/Host VDW energy: 0.00000000 Host/Host Coulomb energy: 0.00000000 Host/Host charge-charge Real energy: 0.00000000 Host/Host charge-charge Fourier energy: 0.00000000 Host/Host charge-bonddipole Real energy: 0.00000000 Host/Host charge-bonddipole Fourier energy: 0.00000000 Host/Host bondipole-bonddipole Real energy: 0.00000000 Host/Host bondipole-bonddipole Fourier energy: 0.00000000 Host/Adsorbate energy: 0.00000000 Host/Adsorbate VDW energy: 0.00000000 Host/Adsorbate Coulomb energy: 0.00000000 Host/Adsorbate charge-charge Real energy: 0.00000000 Host/Adsorbate charge-charge Fourier energy: 0.00000000 Host/Adsorbate charge-bonddipole Real energy: 0.00000000 Host/Adsorbate charge-bonddipole Fourier energy: 0.00000000 Host/Adsorbate bondipole-bonddipole Real energy: 0.00000000 Host/Adsorbate bondipole-bonddipole Fourier energy: 0.00000000 Host/Cation energy: 0.00000000 Host/Cation VDW energy: 0.00000000 Host/Cation Coulomb energy: 0.00000000 Host/Cation charge-charge Real energy: 0.00000000 Host/Cation charge-charge Fourier energy: 0.00000000 Host/Cation charge-bonddipole Real energy: 0.00000000 Host/Cation charge-bonddipole Fourier energy: 0.00000000 Host/Cation bondipole-bonddipole Real energy: 0.00000000 Host/Cation bondipole-bonddipole Fourier energy: 0.00000000 Adsorbate/Adsorbate energy: 0.00000000 Adsorbate/Adsorbate VDW energy: 0.00000000 Adsorbate/Adsorbate Coulomb energy: 0.00000000 Adsorbate/Adsorbate charge-charge Real energy: 0.00000000 Adsorbate/Adsorbate charge-charge Fourier energy: 0.00000000 Adsorbate/Adsorbate charge-bonddipole Real energy: 0.00000000 Adsorbate/Adsorbate charge-bonddipole Fourier energy: 0.00000000 Adsorbate/Adsorbate bondipole-bonddipole Real energy: 0.00000000 Adsorbate/Adsorbate bondipole-bonddipole Fourier energy: 0.00000000 Adsorbate/Cation energy: 0.00000000 Adsorbate/Cation VDW energy: 0.00000000 Adsorbate/Cation Coulomb energy: 0.00000000 Adsorbate/Cation charge-charge Real energy: 0.00000000 Adsorbate/Cation charge-charge Fourier energy: 0.00000000 Adsorbate/Cation charge-bonddipole Real energy: 0.00000000 Adsorbate/Cation charge-bonddipole Fourier energy: 0.00000000 Adsorbate/Cation bondipole-bonddipole Real energy: 0.00000000 Adsorbate/Cation bondipole-bonddipole Fourier energy: 0.00000000 Cation/Cation energy: 0.00000000 Cation/Cation VDW energy: 0.00000000 Cation/Cation Coulomb energy: 0.00000000 Cation/Cation charge-charge Real energy: 0.00000000 Cation/Cation charge-charge Fourier energy: 0.00000000 Cation/Cation charge-bonddipole Real energy: 0.00000000 Cation/Cation charge-bonddipole Fourier energy: 0.00000000 Cation/Cation bondipole-bonddipole Real energy: 0.00000000 Cation/Cation bondipole-bonddipole Fourier energy: 0.00000000 Polarization energy: Host polarization energy: 0.00000000 Adsorbate polarization energy: 0.00000000 Cation polarization energy: 0.00000000 Host back-polarization energy: 0.00000000 Adsorbate back-polarization energy: 0.00000000 Cation back-polarization energy: 0.00000000 Tail-correction energy: -2984.54126412 Distance constraints energy: 0.00000000 Angle constraints energy: 0.00000000 Dihedral constraints energy: 0.00000000 Inversion-bend constraints energy: 0.00000000 Out-of-plane distance constraints energy: 0.00000000 Exclusion constraints energy: 0.00000000 =================================================================== Total energy: -2984.541264121617 Total Van der Waals: 0.000000 Total Coulomb: 0.000000 Total Polarization: 0.000000 Monte-Carlo moves statistics =========================================================================== Performance of the small-MC scheme ================================== Component 0 [CO2] ---------------------------------------------- Bead: 0 maximum bond length change : 0.300000 bond length change acceptence : 0.000000 [%] Bead: 1 maximum bond length change : 0.300000 bond length change acceptence : 0.000000 [%] maximum change bend angle : 0.300000 change bend angle acceptence : 0.000000 [%] Bead: 2 maximum bond length change : 0.300000 bond length change acceptence : 0.000000 [%] Translation move was OFF for all components Random translation move was OFF for all components Rotation move was OFF for all components Random rotation move was OFF for all components Swap addition move was OFF for all components Swap deletion move was OFF for all components Reinsertion move was OFF for all components Reinsertion-in-plane move was OFF for all components Reinsertion-in-place move was OFF for all components Partial reinsertion move was OFF for all components Identity change move was OFF for all components Parallel tempering move was OFF Hyper parallel tempering move was OFF Parallel mol-fraction move was OFF Chiral inversion move was OFF Volume move was OFF Box shape change move was OFF Framework change move was OFF Framework shift move was OFF Hybrid MC/MD move in the NVE-ensemble was OFF Hybrid MC/MD in the NPH-ensemble move was OFF Hybrid MC/MD in the NPH-ensemble (Parrinello-Rahman) move was OFF Gibbs volume change move was OFF Gibbs swap move was OFF for all components Gibbs identity change move was OFF for all components CFMC swap lambda move was OFF for all components CB/CFCMC swap lambda move was OFF for all components CFMC Gibbs lambda move was OFF for all components CB/CFMC Gibbs lambda move was OFF for all components No reactions present, RXMC is OFF Exchange fractional-particle move was OFF for all components CFMC Gibbs Lambda-change move was OFF for all components CFMC Gibbs Swap-Fractional-Molecule-To-Other-Box move was OFF for all components CFMC Gibbs Swap-Fractional-Molecule-To-Other-Box move was OFF for all components CFMC swap lambda move was OFF for all components Gibbs Widom move was OFF for all components Total CPU timings: =========================================== initialization: 0 [s] equilibration: 0 [s] production run: 43.6 [s] total time: 43.6 [s] Production run CPU timings of the MC moves: =========================================== Component: 0 (CO2) translation: 0 [s] random translation: 0 [s] rotation: 0 [s] random rotation: 0 [s] partial reinsertion: 0 [s] reinsertion: 0 [s] reinsertion in-place: 0 [s] reinsertion in-plane: 0 [s] identity switch: 0 [s] swap (insertion): 0 [s] swap (deletion): 0 [s] swap lambda (CFMC): 0 [s] swap lambda (CB/CFMC): 0 [s] Widom: 43.53 [s] CF-Widom: 0 [s] Gibbs Widom: 0 [s] surface area: 0 [s] Gibbs particle transform: 0 [s] Gibbs particle transform (CFMC): 0 [s] Gibbs particle transform (CB/CFMC): 0 [s] Gibbs indentity change: 0 [s] Exchange fract./int. particle: 0 [s] Swap Gibbs-fractional molecules: 0 [s] Change Gibs-lambda value: 0 [s] Convert Gibbs fract. to integer: 0 [s] Total all components: translation: 0 [s] random translation: 0 [s] rotation: 0 [s] random rotation: 0 [s] partial reinsertion: 0 [s] reinsertion: 0 [s] reinsertion in-place: 0 [s] reinsertion in-plane: 0 [s] identity switch: 0 [s] swap (insertion): 0 [s] swap (deletion): 0 [s] swap lambda (CFMC): 0 [s] swap lambda (CB/CFMC): 0 [s] Widom: 43.53 [s] CF-Widom: 0 [s] Gibbs Widom: 0 [s] surface area: 0 [s] Gibbs particle transform: 0 [s] Gibbs particle transform (CFMC): 0 [s] Gibbs particle transform (CB/CFMC): 0 [s] Gibbs identity change: 0 [s] Exchange fract./int. particle: 0 [s] Swap Gibbs-fractional molecules: 0 [s] Change Gibs-lambda value: 0 [s] Convert Gibbs fract. to integer: 0 [s] System moves: parallel tempering: 0 [s] hyper parallel tempering: 0 [s] mol-fraction replica-exchange: 0 [s] chiral inversion: 0 [s] hybrid MC/MD (NVE): 0 [s] hybrid MC/MD (NPH): 0 [s] hybrid MC/MD (NPHPR): 0 [s] volume change: 0 [s] box change: 0 [s] Gibbs volume change: 0 [s] framework change: 0 [s] framework shift: 0 [s] reaction MC move: 0 [s] Production run CPU timings of the MC moves summed over all systems and components: ================================================================================== Particles moves: translation: 0 [s] random translation: 0 [s] rotation: 0 [s] random rotation: 0 [s] partial reinsertion: 0 [s] reinsertion: 0 [s] reinsertion in-place: 0 [s] reinsertion in-plane: 0 [s] identity switch: 0 [s] swap (insertion): 0 [s] swap (deletion): 0 [s] swap lambda (CFMC): 0 [s] swap lambda (CB/CFMC): 0 [s] Widom: 43.53 [s] CF-Widom: 0 [s] Gibbs Widom: 0 [s] surface area: 0 [s] Gibbs particle transform: 0 [s] Gibbs particle transform (CFMC): 0 [s] Gibbs particle transform (CB/CFMC): 0 [s] Gibbs indentity change: 0 [s] Exchange frac./int. particle: 0 [s] Swap Gibbs-fractional molecules: 0 [s] Change Gibs-lambda value: 0 [s] Convert Gibbs fract. to integer: 0 [s] System moves: parallel tempering: 0 [s] hyper parallel tempering: 0 [s] mol-fraction replica-exchange: 0 [s] chiral inversion: 0 [s] hybrid MC/MD (NVE): 0 [s] hybrid MC/MD (NPH): 0 [s] hybrid MC/MD (NPHPR): 0 [s] volume change: 0 [s] box change: 0 [s] Gibbs volume change: 0 [s] framework change: 0 [s] framework shift: 0 [s] reaction MC move: 0 [s] Current (full final energy) Energy Status =========================================================================== Internal energy: Host stretch energy: 0.00000000 Host UreyBradley energy: 0.00000000 Host bend energy: 0.00000000 Host inversion-bend energy: 0.00000000 Host torsion energy: 0.00000000 Host improper torsion energy: 0.00000000 Host out-of-plane energy: 0.00000000 Host stretch/stretch energy: 0.00000000 Host bend/bend energy: 0.00000000 Host stretch/bend energy: 0.00000000 Host stretch/torsion energy: 0.00000000 Host bend/torsion energy: 0.00000000 Adsorbate stretch energy: 0.00000000 Adsorbate UreyBradley energy: 0.00000000 Adsorbate bend energy: 0.00000000 Adsorbate inversion-bend energy: 0.00000000 Adsorbate torsion energy: 0.00000000 Adsorbate improper torsion energy: 0.00000000 Adsorbate out-of-plane energy: 0.00000000 Adsorbate stretch/stretch energy: 0.00000000 Adsorbate bend/bend energy: 0.00000000 Adsorbate stretch/bend energy: 0.00000000 Adsorbate stretch/torsion energy: 0.00000000 Adsorbate bend/torsion energy: 0.00000000 Adsorbate intra VDW energy: 0.00000000 Adsorbate intra charge-charge Coulomb energy: 0.00000000 Adsorbate intra charge-bonddipole Coulomb energy: 0.00000000 Adsorbate intra bonddipole-bonddipole Coulomb energy: 0.00000000 Cation stretch energy: 0.00000000 Cation UreyBradley energy: 0.00000000 Cation bend energy: 0.00000000 Cation inversion-bend energy: 0.00000000 Cation torsion energy: 0.00000000 Cation improper torsion energy: 0.00000000 Cation out-of-plane energy: 0.00000000 Cation stretch/stretch energy: 0.00000000 Cation bend/bend energy: 0.00000000 Cation stretch/bend energy: 0.00000000 Cation stretch/torsion energy: 0.00000000 Cation bend/torsion energy: 0.00000000 Cation intra VDW energy: 0.00000000 Cation intra charge-charge Coulomb energy: 0.00000000 Cation intra charge-bonddipole Coulomb energy: 0.00000000 Cation intra bonddipole-bonddipole Coulomb energy: 0.00000000 Host/Host energy: 0.00000000 Host/Host VDW energy: 0.00000000 Host/Host Coulomb energy: 0.00000000 Host/Host charge-charge Real energy: 0.00000000 Host/Host charge-charge Fourier energy: 0.00000000 Host/Host charge-bonddipole Real energy: 0.00000000 Host/Host charge-bonddipole Fourier energy: 0.00000000 Host/Host bondipole-bonddipole Real energy: 0.00000000 Host/Host bondipole-bonddipole Fourier energy: 0.00000000 Host/Adsorbate energy: 0.00000000 Host/Adsorbate VDW energy: 0.00000000 Host/Adsorbate Coulomb energy: 0.00000000 Host/Adsorbate charge-charge Real energy: 0.00000000 Host/Adsorbate charge-charge Fourier energy: 0.00000000 Host/Adsorbate charge-bonddipole Real energy: 0.00000000 Host/Adsorbate charge-bonddipole Fourier energy: 0.00000000 Host/Adsorbate bondipole-bonddipole Real energy: 0.00000000 Host/Adsorbate bondipole-bonddipole Fourier energy: 0.00000000 Host/Cation energy: 0.00000000 Host/Cation VDW energy: 0.00000000 Host/Cation Coulomb energy: 0.00000000 Host/Cation charge-charge Real energy: 0.00000000 Host/Cation charge-charge Fourier energy: 0.00000000 Host/Cation charge-bonddipole Real energy: 0.00000000 Host/Cation charge-bonddipole Fourier energy: 0.00000000 Host/Cation bondipole-bonddipole Real energy: 0.00000000 Host/Cation bondipole-bonddipole Fourier energy: 0.00000000 Adsorbate/Adsorbate energy: 0.00000000 Adsorbate/Adsorbate VDW energy: 0.00000000 Adsorbate/Adsorbate Coulomb energy: 0.00000000 Adsorbate/Adsorbate charge-charge Real energy: 0.00000000 Adsorbate/Adsorbate charge-charge Fourier energy: 0.00000000 Adsorbate/Adsorbate charge-bonddipole Real energy: 0.00000000 Adsorbate/Adsorbate charge-bonddipole Fourier energy: 0.00000000 Adsorbate/Adsorbate bondipole-bonddipole Real energy: 0.00000000 Adsorbate/Adsorbate bondipole-bonddipole Fourier energy: 0.00000000 Adsorbate/Cation energy: 0.00000000 Adsorbate/Cation VDW energy: 0.00000000 Adsorbate/Cation Coulomb energy: 0.00000000 Adsorbate/Cation charge-charge Real energy: 0.00000000 Adsorbate/Cation charge-charge Fourier energy: 0.00000000 Adsorbate/Cation charge-bonddipole Real energy: 0.00000000 Adsorbate/Cation charge-bonddipole Fourier energy: 0.00000000 Adsorbate/Cation bondipole-bonddipole Real energy: 0.00000000 Adsorbate/Cation bondipole-bonddipole Fourier energy: 0.00000000 Cation/Cation energy: 0.00000000 Cation/Cation VDW energy: 0.00000000 Cation/Cation Coulomb energy: 0.00000000 Cation/Cation charge-charge Real energy: 0.00000000 Cation/Cation charge-charge Fourier energy: 0.00000000 Cation/Cation charge-bonddipole Real energy: 0.00000000 Cation/Cation charge-bonddipole Fourier energy: 0.00000000 Cation/Cation bondipole-bonddipole Real energy: 0.00000000 Cation/Cation bondipole-bonddipole Fourier energy: 0.00000000 Polarization energy: Host polarization energy: 0.00000000 Adsorbate polarization energy: 0.00000000 Cation polarization energy: 0.00000000 Host back-polarization energy: 0.00000000 Adsorbate back-polarization energy: 0.00000000 Cation back-polarization energy: 0.00000000 Tail-correction energy: -2984.54126412 Distance constraints energy: 0.00000000 Angle constraints energy: 0.00000000 Dihedral constraints energy: 0.00000000 Inversion-bend constraints energy: 0.00000000 Out-of-plane distance constraints energy: 0.00000000 Exclusion constraints energy: 0.00000000 =================================================================== Total energy: -2984.541264121617 Total Van der Waals: 0.000000 Total Coulomb: 0.000000 Total Polarization: 0.000000 Energy-drift status =========================================================================== Internal energy: Host stretch energy-drift: 0 Host UreyBradley energy-drift: 0 Host bend energy-drift: 0 Host inversion-bend energy-drift: 0 Host torsion energy-drift: 0 Host torsion improper energy-drift: 0 Host out-of-plane energy-drift: 0 Host stretch/stretch energy-drift: 0 Host stretch/bend energy-drift: 0 Host bend/bend energy-drift: 0 Host stretch/torsion energy-drift: 0 Host bend/torsion energy-drift: 0 Adsorbate stretch energy-drift: 0 Adsorbate UreyBradley energy-drift: 0 Adsorbate bend energy-drift: 0 Adsorbate inversion-bend energy-drift: 0 Adsorbate torsion energy-drift: 0 Adsorbate improper torsion energy-drift: 0 Adsorbate out-of-plane energy-drift: 0 Adsorbate stretch/stretch energy-drift: 0 Adsorbate stretch/bend energy-drift: 0 Adsorbate bend/bend energy-drift: 0 Adsorbate stretch/torsion energy-drift: 0 Adsorbate bend/torsion energy-drift: 0 Adsorbate intra VDW energy-drift: 0 Adsorbate intra charge-charge Coulomb energy-drift: 0 Adsorbate intra charge-bonddipole Coulomb energy-drift: 0 Adsorbate intra bonddipole-bonddipole Coulomb energy-drift: 0 Cation stretch energy-drift: 0 Cation UreyBradley energy-drift: 0 Cation bend energy-drift: 0 Cation inversion-bend energy-drift: 0 Cation torsion energy-drift: 0 Cation improper torsion energy-drift: 0 Cation out-of-plane energy-drift: 0 Cation stretch/stretch energy-drift: 0 Cation stretch/bend energy-drift: 0 Cation bend/bend energy-drift: 0 Cation stretch/torsion energy-drift: 0 Cation bend/torsion energy-drift: 0 Cation intra VDW energy-drift: 0 Cation intra Coulomb charge-charge energy-drift: 0 Cation intra Coulomb charge-bonddipole energy-drift: 0 Cation intra Coulomb bonddipole-bonddipole energy-drift: 0 Host/Host energy-drift: 0 Host/Host VDW energy-drift: 0 Host/Host Coulomb energy-drift: 0 Host/Host Real charge-charge energy-drift: 0 Host/Host Fourier charge-charge energy-drift: 0 Host/Host Real charge-bonddipole energy-drift: 0 Host/Host Fourier charge-bonddipole energy-drift: 0 Host/Host Real bonddipole-bonddipole energy-drift: 0 Host/Host Fourier bonddipole-bonddipole energy-drift: 0 Host/Adsorbate energy-drift: 0 Host/Adsorbate VDW energy-drift: 0 Host/Adsorbate Coulomb energy-drift: 0 Host/Adsorbate Real charge-charge energy-drift: 0 Host/Adsorbate Fourier charge-charge energy-drift: 0 Host/Adsorbate Real charge-bonddipole energy-drift: 0 Host/Adsorbate Fourier charge-bonddipole energy-drift: 0 Host/Adsorbate Real bonddipole-bonddipole energy-drift: 0 Host/Adsorbate Fourier bonddipole-bonddipole energy-drift: 0 Host/Cation energy-drift: 0 Host/Cation VDW energy-drift: 0 Host/Cation Coulomb energy-drift: 0 Host/Cation Real charge-charge energy-drift: 0 Host/Cation Fourier charge-charge energy-drift: 0 Host/Cation Real charge-bonddipole energy-drift: 0 Host/Cation Fourier charge-bonddipole energy-drift: 0 Host/Cation Real bonddipole-bonddipole energy-drift: 0 Host/Cation Fourier bonddipole-bonddipole energy-drift: 0 Adsorbate/Adsorbate energy-drift: 0 Adsorbate/Adsorbate VDW energy-drift: 0 Adsorbate/Adsorbate Coulomb energy-drift: 0 Adsorbate/Adsorbate Real charge-charge energy-drift: 0 Adsorbate/Adsorbate Fourier charge-charge energy-drift: 0 Adsorbate/Adsorbate Real charge-bonddipole energy-drift: 0 Adsorbate/Adsorbate Fourier charge-bonddipole energy-drift: 0 Adsorbate/Adsorbate Real bonddipole-bonddipole energy-drift: 0 Adsorbate/Adsorbate Fourier bonddipole-bonddipole energy-drift: 0 Cation/Cation energy-drift: 0 Cation/Cation VDW energy-drift: 0 Cation/Cation Coulomb energy-drift: 0 Cation/Cation Real charge-charge energy-drift: 0 Cation/Cation Fourier charge-charge energy-drift: 0 Cation/Cation Real charge-bonddipole energy-drift: 0 Cation/Cation Fourier charge-bonddipole energy-drift: 0 Cation/Cation Real bonddipole-bonddipole energy-drift: 0 Cation/Cation Fourier bonddipole-bonddipole energy-drift: 0 Adsorbate/Cation energy-drift: 0 Adsorbate/Cation VDW energy-drift: 0 Adsorbate/Cation Coulomb energy-drift: 0 Adsorbate/Cation Real charge-charge energy-drift: 0 Adsorbate/Cation Fourier charge-charge energy-drift: 0 Adsorbate/Cation Real charge-bonddipole energy-drift: 0 Adsorbate/Cation Fourier charge-bonddipole energy-drift: 0 Adsorbate/Cation Real bonddipole-bonddipole energy-drift: 0 Adsorbate/Cation Fourier bonddipole-bonddipole energy-drift: 0 Polarization energy-drift: Host polarization energy-drift: 0 Adsorbate polarization energy-drift: 0 Cation polarization energy-drift: 0 Host back-polarization energy-drift: 0 Adsorbate back-polarization energy-drift: 0 Cation back-polarization energy-drift: 0 Tail-correction energy-drift: 0 Distance constraints energy-drift: 0 Angle constraints energy-drift: 0 Dihedral constraints energy-drift: 0 Inversion-bend constraints energy-drift: 0 Out-of-plane distance constraints energy-drift: 0 Exclusion constraints energy-drift: 0 =================================================================== Total energy-drift: 0 Component 0 [CO2] ------------------------------------------------------------- Block[ 0] 0.00000 [-] Block[ 1] 0.00000 [-] Block[ 2] 0.00000 [-] Block[ 3] 0.00000 [-] Block[ 4] 0.00000 [-] Average properties of the system[0]: ======================================================================== Average temperature: ==================== Block[ 0] -nan [K] Block[ 1] -nan [K] Block[ 2] -nan [K] Block[ 3] -nan [K] Block[ 4] -nan [K] ------------------------------------------------------------------------------ Average -nan [K] +/- nan [K] Average Pressure: ================= Block[ 0] 0.00000 [Pa] Block[ 1] 0.00000 [Pa] Block[ 2] 0.00000 [Pa] Block[ 3] 0.00000 [Pa] Block[ 4] 0.00000 [Pa] ------------------------------------------------------------------------------ Average 0.00000 [Pa] +/- 0.00000 [Pa] Average 0.00000 [bar] +/- 0.00000 [bar] Average 0.00000 [atm] +/- 0.00000 [atm] Average 0.00000 [Torr] +/- 0.00000 [Torr] Average Volume: ================= Block[ 0] 27396.32886 [A^3] Block[ 1] 27396.32886 [A^3] Block[ 2] 27396.32886 [A^3] Block[ 3] 27396.32886 [A^3] Block[ 4] 27396.32886 [A^3] ------------------------------------------------------------------------------ Average 27396.32886 [A^3] +/- 0.00000 [A^3] Average Box-lengths: ==================== Block[ 0] 28.39350 [A^3] Block[ 1] 28.39350 [A^3] Block[ 2] 28.39350 [A^3] Block[ 3] 28.39350 [A^3] Block[ 4] 28.39350 [A^3] ------------------------------------------------------------------------------ Average Box.ax 28.39350 [A^3] +/- 0.00000 [A^3] Block[ 0] 26.44580 [A^3] Block[ 1] 26.44580 [A^3] Block[ 2] 26.44580 [A^3] Block[ 3] 26.44580 [A^3] Block[ 4] 26.44580 [A^3] ------------------------------------------------------------------------------ Average Box.by 26.44580 [A^3] +/- 0.00000 [A^3] Block[ 0] 36.48520 [A^3] Block[ 1] 36.48520 [A^3] Block[ 2] 36.48520 [A^3] Block[ 3] 36.48520 [A^3] Block[ 4] 36.48520 [A^3] ------------------------------------------------------------------------------ Average Box.cz 36.48520 [A^3] +/- 0.00000 [A^3] Block[ 0] 90.00000 [A^3] Block[ 1] 90.00000 [A^3] Block[ 2] 90.00000 [A^3] Block[ 3] 90.00000 [A^3] Block[ 4] 90.00000 [A^3] ------------------------------------------------------------------------------ Average alpha angle 90.00000 [degrees] +/- 0.00000 [degrees] Block[ 0] 90.00000 [A^3] Block[ 1] 90.00000 [A^3] Block[ 2] 90.00000 [A^3] Block[ 3] 90.00000 [A^3] Block[ 4] 90.00000 [A^3] ------------------------------------------------------------------------------ Average beta angle 90.00000 [degrees] +/- 0.00000 [degrees] Block[ 0] 90.00000 [A^3] Block[ 1] 90.00000 [A^3] Block[ 2] 90.00000 [A^3] Block[ 3] 90.00000 [A^3] Block[ 4] 90.00000 [A^3] ------------------------------------------------------------------------------ Average gamma angle 90.00000 [degrees] +/- 0.00000 [degrees] Average Surface Area: ===================== Block[ 0] 0.000000 [-] Block[ 1] 0.000000 [-] Block[ 2] 0.000000 [-] Block[ 3] 0.000000 [-] Block[ 4] 0.000000 [-] ------------------------------------------------------------------------------ Surface area: 0.000000 +/- 0.000000 [A^2] Surface area: 0.000000 +/- 0.000000 [m^2/g] Surface area: 0.000000 +/- 0 [m^2/cm^3] Average Density: ================= Block[ 0] 0.00000 [kg/m^3] Block[ 1] 0.00000 [kg/m^3] Block[ 2] 0.00000 [kg/m^3] Block[ 3] 0.00000 [kg/m^3] Block[ 4] 0.00000 [kg/m^3] ------------------------------------------------------------------------------ Average 0.00000 [kg/m^3] +/- 0.00000 [kg/m^3] Component 0 [CO2] ------------------------------------------------------------- Block[ 0] 0.00000 [kg/m^3] Block[ 1] 0.00000 [kg/m^3] Block[ 2] 0.00000 [kg/m^3] Block[ 3] 0.00000 [kg/m^3] Block[ 4] 0.00000 [kg/m^3] ------------------------------------------------------------------------------ Average 0.00000 [kg/m^3] +/- 0.00000 [kg/m^3] Average compressibility Z: ========================= Block[ 0] -nan [-] Block[ 1] -nan [-] Block[ 2] -nan [-] Block[ 3] -nan [-] Block[ 4] -nan [-] ------------------------------------------------------------------------------ Average -nan [-] +/- nan [-] Average Heat Capacity (MC-NPT-ensemble): [1/(kB T^2)]*[-^2] =================================================================== Block[ 0] 0.000000 [J/mol/K] Block[ 1] 0.000000 [J/mol/K] Block[ 2] 0.000000 [J/mol/K] Block[ 3] 0.000000 [J/mol/K] Block[ 4] 0.000000 [J/mol/K] ------------------------------------------------------------------------------ Average 0.00000 [J/mol/K] +/- 0.00000 [J/mol/K] Average 0.00000 [cal/mol/K] +/- 0.00000 [cal/mol/K] Enthalpy of adsorption: ======================= Block[ 0] -nan [K] Block[ 1] -nan [K] Block[ 2] -nan [K] Block[ 3] -nan [K] Block[ 4] -nan [K] ------------------------------------------------------------------------------ Average -nan +/- nan [K] -nan +/- nan [KJ/MOL] Note: Ug should be subtracted from this value Note: The heat of adsorption Q=-H derivative of the chemical potential with respect to density (constant T,V): ============================================================================ Block[ 0] inf [-] Block[ 1] inf [-] Block[ 2] inf [-] Block[ 3] inf [-] Block[ 4] inf [-] ------------------------------------------------------------------------------ Average inf +/- nan [-] Average energies of the system[0]: ======================================================================== Average Host Bond stretch energy: ================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host UreyBradley stretch energy: ============================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Bend angle energy: =============================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Bend angle inversion energy: ========================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Torsion energy: ============================ Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Improper Torsion energy: ===================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Bond-Bond cross term energy: =============================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Bend-Bend cross term energy: ========================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Bond-Bend cross term energy: ============================================ Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Bond-Torsion cross term energy: ============================================ Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host Bend-Torsion cross term energy: ============================================ Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Bond stretch energy: ==================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate UreyBradley stretch energy: ============================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Bend angle energy: ==================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Bend angle inversion energy: ============================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Torsion energy: ================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Improper Torsion energy: ========================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Bond-Bond cross term energy: ==================================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Bend-Bend cross term energy: ============================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Bond-Bend cross term energy: ================================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Bond-Torsion cross term energy: ================================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Bend-Torsion cross term energy: ================================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Intra Van der Waals energy: ============================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Intra charge-charge Coulomb energy: ======================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Intra charge-bonddipole Coulomb energy: ======================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Adsorbate Intra bonddipole-bonddipole Coulomb energy: ======================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Bond stretch energy: ================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation UreyBradley stretch energy: ========================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Bend angle energy: ================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Bend angle inversion energy: =========================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Torsion energy: ============================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Improper Torsion energy: ======================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Bond-Bond cross term energy: ================================================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Bend-Bend cross term energy: =========================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Bond-Bend cross term energy: ============================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Bond-Torsion cross term energy: ============================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Bend-Torsion cross term energy: ============================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Intra Van der Waals energy: ========================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Intra charge-charge Coulomb energy: ==================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Intra charge-bonddipole Coulomb energy: ==================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Cation Intra bonddipole-bonddipole Coulomb energy: ==================================== Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Average Host-Host energy: ========================= Block[ 0] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 1] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 2] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 3] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 4] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 Van der Waals: 0.000000 Coulomb: 0.00000 [K] +/- 0.00000 +/- 0.000000 +/- 0.00000 [K] Average Adsorbate-Adsorbate energy: =================================== Block[ 0] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 1] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 2] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 3] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 4] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 Van der Waals: 0.000000 Coulomb: 0.00000 [K] +/- 0.00000 +/- 0.000000 +/- 0.00000 [K] Average Cation-Cation energy: ============================= Block[ 0] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 1] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 2] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 3] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 4] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 Van der Waals: 0.000000 Coulomb: 0.00000 [K] +/- 0.00000 +/- 0.000000 +/- 0.00000 [K] Average Host-Adsorbate energy: ============================== Block[ 0] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 1] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 2] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 3] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 4] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 Van der Waals: 0.000000 Coulomb: 0.00000 [K] +/- 0.00000 +/- 0.000000 +/- 0.00000 [K] Average Host-Cation energy: =========================== Block[ 0] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 1] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 2] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 3] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 4] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 Van der Waals: 0.000000 Coulomb: 0.00000 [K] +/- 0.00000 +/- 0.000000 +/- 0.00000 [K] Average Adsorbate-Cation energy: ================================ Block[ 0] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 1] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 2] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 3] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] Block[ 4] 0.00000 Van der Waals: 0.00000 Coulomb: 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 Van der Waals: 0.000000 Coulomb: 0.00000 [K] +/- 0.00000 +/- 0.000000 +/- 0.00000 [K] Host polarization energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Adsorbate polarization energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Cation polarization energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Host back-polarization energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Adsorbate back-polarization energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Cation back-polarization energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Tail-correction energy: ======================= Block[ 0] -2984.54126 [K] Block[ 1] -2984.54126 [K] Block[ 2] -2984.54126 [K] Block[ 3] -2984.54126 [K] Block[ 4] -2984.54126 [K] ------------------------------------------------------------------------------ Average -2984.54126 [K] +/- 0.00000 [K] Distance-constraints energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Angle-constraints energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Dihedral-constraints energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Inversion-bend constraints energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Out-of-plane-distance constraints energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Exclusion-constraints energy: ======================= Block[ 0] 0.00000 [K] Block[ 1] 0.00000 [K] Block[ 2] 0.00000 [K] Block[ 3] 0.00000 [K] Block[ 4] 0.00000 [K] ------------------------------------------------------------------------------ Average 0.00000 [K] +/- 0.00000 [K] Total energy: ============= Block[ 0] -2984.54126 [K] Block[ 1] -2984.54126 [K] Block[ 2] -2984.54126 [K] Block[ 3] -2984.54126 [K] Block[ 4] -2984.54126 [K] ------------------------------------------------------------------------------ Average -2984.54126 [K] +/- 0.00000 [K] Number of molecules: ==================== Component 0 [CO2] ------------------------------------------------------------- Block[ 0] 0.00000 [-] Block[ 1] 0.00000 [-] Block[ 2] 0.00000 [-] Block[ 3] 0.00000 [-] Block[ 4] 0.00000 [-] ------------------------------------------------------------------------------ Average 0.0000000000 +/- 0.0000000000 [-] Average loading absolute [molecules/unit cell] 0.0000000000 +/- 0.0000000000 [-] Average loading absolute [mol/kg framework] 0.0000000000 +/- 0.0000000000 [-] Average loading absolute [milligram/gram framework] 0.0000000000 +/- 0.0000000000 [-] Average loading absolute [cm^3 (STP)/gr framework] 0.0000000000 +/- 0.0000000000 [-] Average loading absolute [cm^3 (STP)/cm^3 framework] 0.0000000000 +/- 0.0000000000 [-] Block[ 0] 0.00000 [-] Block[ 1] 0.00000 [-] Block[ 2] 0.00000 [-] Block[ 3] 0.00000 [-] Block[ 4] 0.00000 [-] ------------------------------------------------------------------------------ Average 0.0000000000 +/- 0.0000000000 [-] Average loading excess [molecules/unit cell] 0.0000000000 +/- 0.0000000000 [-] Average loading excess [mol/kg framework] 0.0000000000 +/- 0.0000000000 [-] Average loading excess [milligram/gram framework] 0.0000000000 +/- 0.0000000000 [-] Average loading excess [cm^3 (STP)/gr framework] 0.0000000000 +/- 0.0000000000 [-] Average loading excess [cm^3 (STP)/cm^3 framework] 0.0000000000 +/- 0.0000000000 [-] Average Widom Rosenbluth factor: ================================ Block[ 0] 13.4176 [-] Block[ 1] 13.9188 [-] Block[ 2] 14.2438 [-] Block[ 3] 14.5287 [-] Block[ 4] 14.6598 [-] ------------------------------------------------------------------------------ [CO2] Average Widom Rosenbluth-weight: 14.1538 +/- 0.895320 [-] Average Widom chemical potential: ================================= Block[ 0] -3818.79 [-] Block[ 1] -3829.72 [-] Block[ 2] -3836.6 [-] Block[ 3] -3842.5 [-] Block[ 4] -3845.18 [-] ------------------------------------------------------------------------------ [CO2] Average chemical potential: -3834.56 +/- 19.016433 [K] Average Widom Ideal-gas contribution: ===================================== Block[ 0] -3045.02 [-] Block[ 1] -3045.02 [-] Block[ 2] -3045.02 [-] Block[ 3] -3045.02 [-] Block[ 4] -3045.02 [-] ------------------------------------------------------------------------------ [CO2] Average Widom Ideal-gas chemical potential: -3045.02 +/- 0.000086 [-] Average Widom excess contribution: ================================== Block[ 0] -773.777 [-] Block[ 1] -784.706 [-] Block[ 2] -791.585 [-] Block[ 3] -797.487 [-] Block[ 4] -800.164 [-] ------------------------------------------------------------------------------ [CO2] Average Widom excess chemical potential: -789.544 +/- 19.016433 [-] Average Gibbs Widom Rosenbluth factor: ====================================== Block[ 0] 0 [-] Block[ 1] 0 [-] Block[ 2] 0 [-] Block[ 3] 0 [-] Block[ 4] 0 [-] ------------------------------------------------------------------------------ [CO2] Average Gibbs Widom Rosenbluth-weight: 0 +/- 0.000000 [-] Average Gibbs Widom chemical potential: ======================================= Block[ 0] 0 [-] Block[ 1] 0 [-] Block[ 2] 0 [-] Block[ 3] 0 [-] Block[ 4] 0 [-] ------------------------------------------------------------------------------ [CO2] Average Gibbs chemical potential: 0 +/- 0.000000 [K] Average Gibbs Widom Ideal-gas contribution: =========================================== Block[ 0] 0 [-] Block[ 1] 0 [-] Block[ 2] 0 [-] Block[ 3] 0 [-] Block[ 4] 0 [-] ------------------------------------------------------------------------------ [CO2] Average Gibbs Ideal-gas chemical potential: 0 +/- 0.000000 [-] Average Gibbs Widom excess contribution: =========================================== Block[ 0] 0 [-] Block[ 1] 0 [-] Block[ 2] 0 [-] Block[ 3] 0 [-] Block[ 4] 0 [-] ------------------------------------------------------------------------------ [CO2] Average Gibbs excess chemical potential: 0 +/- 0.000000 [-] Average Henry coefficient: ========================== Block[ 0] 1.57992e-05 [mol/kg/Pa] Block[ 1] 1.63894e-05 [mol/kg/Pa] Block[ 2] 1.67721e-05 [mol/kg/Pa] Block[ 3] 1.71076e-05 [mol/kg/Pa] Block[ 4] 1.72619e-05 [mol/kg/Pa] ------------------------------------------------------------------------------ [CO2] Average Henry coefficient: 1.6666e-05 +/- 1.05424e-06 [mol/kg/Pa] Average adsorption energy _1-_0 obtained from Widom-insertion: (Note: the total heat of adsorption is dH=_1-_0 - - RT) ========================================================================= Block[ 0] -1592.8942546881 [K] Block[ 1] -1578.8287744938 [K] Block[ 2] -1567.4045224436 [K] Block[ 3] -1643.8680150450 [K] Block[ 4] -1661.8215078647 [K] ------------------------------------------------------------------------------ [CO2] Average _1-_0: -1608.9634149070 +/- 74.3277342998 [K] ( -13.3776698692 +/- 0.6179953393 kJ/mol) Simulation finished, 0 warnings Mon Nov 12 22:44:34 2018 Simulation finished on Monday, November 12. The end time was 10:44 PM.