diff --git a/DeePMD-kit/00.data/abacus_md/C_ONCV_PBE-1.2.upf b/DeePMD-kit/00.data/abacus_md/C_ONCV_PBE-1.2.upf new file mode 100644 index 0000000000000000000000000000000000000000..813a1d43bee3736d6d4542cb2602a68ef95bdc45 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/C_ONCV_PBE-1.2.upf @@ -0,0 +1,1229 @@ + + + + C_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + C 6.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50533 5 8 6.97628 + 1 1.38975 -0.19424 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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0000000000000000000000000000000000000000..9444ae929d2d537b707792fcd11bdfd3fa602bd8 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/H_ONCV_PBE-1.2.upf @@ -0,0 +1,902 @@ + + + + H_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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+3.71716804709946e-03 3.33268861847152e-03 2.93719004111675e-03 2.53873272441831e-03 +2.14606031753955e-03 1.76818509252275e-03 1.41389752886856e-03 1.09123038548556e-03 +8.06916303125411e-04 5.65883684360236e-04 3.70837155257389e-04 2.21965641935057e-04 +1.16812874117312e-04 5.03324705434882e-05 1.51338038225036e-05 1.90723348634528e-06 +0.00000000000000e+00 diff --git a/DeePMD-kit/00.data/abacus_md/INPUT b/DeePMD-kit/00.data/abacus_md/INPUT new file mode 100644 index 0000000000000000000000000000000000000000..3f5551448c192d6e3e075551e01f313684942797 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/INPUT @@ -0,0 +1,34 @@ +INPUT_PARAMETERS + +#Parameters (1.General) +ntype 2 +symmetry 0 # When doing md calculations, turn off symmetry +nspin 1 # 1 means non spin + +#Parameters (2.Iteration) +ecutwfc 100 # Rydberg +scf_thr 1e-7 # Rydberg +scf_nmax 120 + +#Parameters (3.Basis) +basis_type lcao + +#Parameters (4.Smearing) +smearing_method gaussian +smearing_sigma 0.002 + +#Parameters (5.Mixing) +mixing_type pulay +mixing_beta 0.4 + +#Parameters (6.md) +calculation md +cal_force 1 +cal_stress 1 +md_nstep 200 # md steps +md_type 1 # NVT +md_dt 1 # time step +md_tfirst 300 # the first target temperature +md_restart 0 # whether restart md +md_dumpfreq 1 # The period to dump MD information +out_stru 1 diff --git a/DeePMD-kit/00.data/abacus_md/KPT b/DeePMD-kit/00.data/abacus_md/KPT new file mode 100644 index 0000000000000000000000000000000000000000..1f26d6a8a3947cddec648ad08557699ec090f5bf --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Gamma +1 1 1 0 0 0 \ No newline at end of file diff --git a/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/INPUT b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/INPUT new file mode 100644 index 0000000000000000000000000000000000000000..e42c314341d24b358ed395c77e0142d01c254131 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/INPUT @@ -0,0 +1,319 @@ +INPUT_PARAMETERS +#Parameters (1.General) +suffix ABACUS #the name of main output directory +latname none #the name of lattice name +stru_file STRU #the filename of file containing atom positions +kpoint_file KPT #the name of file containing k points +pseudo_dir #the directory containing pseudo files +orbital_dir #the directory containing orbital files +pseudo_rcut 15 #cut-off radius for radial integration +pseudo_mesh 0 #0: use our own mesh to do radial renormalization; 1: use mesh as in QE +lmaxmax 2 #maximum of l channels used +dft_functional default #exchange correlation functional +xc_temperature 0 #temperature for finite temperature functionals +calculation md #test; scf; relax; nscf; ienvelope; istate +esolver_type ksdft #the energy solver: ksdft, sdft, ofdft, tddft, lj, dp +ntype 2 #atom species number +nspin 1 #1: single spin; 2: up and down spin; 4: noncollinear spin +kspacing 0 #unit in 1/bohr, should be > 0, default is 0 which means read KPT file +min_dist_coef 0.2 #factor related to the allowed minimum distance between two atoms +nbands 0 #number of bands +nbands_sto 256 #number of stochastic bands +nbands_istate 5 #number of bands around Fermi level for istate calulation +symmetry 0 #the control of symmetry +init_vel 0 #read velocity from STRU or not +symmetry_prec 1e-05 #accuracy for symmetry +nelec 0 #input number of electrons +out_mul 0 # mulliken charge or not +noncolin 0 #using non-collinear-spin +lspinorb 0 #consider the spin-orbit interaction +kpar 1 #devide all processors into kpar groups and k points will be distributed among each group +bndpar 1 #devide all processors into bndpar groups and bands will be distributed among each group +out_freq_elec 0 #the frequency ( >= 0) of electronic iter to output charge density and wavefunction. 0: output only when converged +dft_plus_dmft 0 #true:DFT+DMFT; false: standard DFT calcullation(default) +rpa 0 #true:generate output files used in rpa calculation; false:(default) +printe 100 #Print out energy for each band for every printe steps +mem_saver 0 #Only for nscf calculations. if set to 1, then a memory saving technique will be used for many k point calculations. +diago_proc 4 #the number of procs used to do diagonalization +nbspline -1 #the order of B-spline basis +wannier_card none #input card for wannier functions +soc_lambda 1 #The fraction of averaged SOC pseudopotential is given by (1-soc_lambda) +cal_force 1 #if calculate the force at the end of the electronic iteration +out_freq_ion 0 #the frequency ( >= 0 ) of ionic step to output charge density and wavefunction. 0: output only when ion steps are finished +device cpu #the computing device for ABACUS + +#Parameters (2.PW) +ecutwfc 100 ##energy cutoff for wave functions +pw_diag_thr 0.01 #threshold for eigenvalues is cg electron iterations +scf_thr 1e-07 #charge density error +init_wfc atomic #start wave functions are from 'atomic', 'atomic+random', 'random' or 'file' +init_chg atomic #start charge is from 'atomic' or file +chg_extrap atomic #atomic; first-order; second-order; dm:coefficients of SIA +out_chg 0 #>0 output charge density for selected electron steps +out_pot 0 #output realspace potential +out_wfc_pw 0 #output wave functions +out_wfc_r 0 #output wave functions in realspace +out_dos 0 #output energy and dos +out_band 0 #output energy and band structure +out_proj_band 0 #output projected band structure +restart_save 0 #print to disk every step for restart +restart_load 0 #restart from disk +read_file_dir auto #directory of files for reading +nx 0 #number of points along x axis for FFT grid +ny 0 #number of points along y axis for FFT grid +nz 0 #number of points along z axis for FFT grid +cell_factor 1.2 #used in the construction of the pseudopotential tables +pw_seed 1 #random seed for initializing wave functions + +#Parameters (3.Stochastic DFT) +method_sto 2 #1: slow and save memory, 2: fast and waste memory +npart_sto 1 #Reduce memory when calculating Stochastic DOS +nbands_sto 256 #number of stochstic orbitals +nche_sto 100 #Chebyshev expansion orders +emin_sto 0 #trial energy to guess the lower bound of eigen energies of the Hamitonian operator +emax_sto 0 #trial energy to guess the upper bound of eigen energies of the Hamitonian operator +seed_sto 0 #the random seed to generate stochastic orbitals +initsto_freq 0 #frequency to generate new stochastic orbitals when running md +cal_cond 0 #calculate electronic conductivities +cond_nche 20 #orders of Chebyshev expansions for conductivities +cond_dw 0.1 #frequency interval for conductivities +cond_wcut 10 #cutoff frequency (omega) for conductivities +cond_wenlarge 10 #control the t interval: dt = PI/wcut/cond_wenlarge +cond_fwhm 0.3 #FWHM for conductivities +cond_nonlocal 1 #Nonlocal effects for conductivities + +#Parameters (4.Relaxation) +ks_solver genelpa #cg; dav; lapack; genelpa; scalapack_gvx; cusolver +scf_nmax 120 ##number of electron iterations +out_force 0 #output the out_force or not +relax_nmax 0 #number of ion iteration steps +out_stru 1 #output the structure files after each ion step +force_thr 0.001 #force threshold, unit: Ry/Bohr +force_thr_ev 0.0257112 #force threshold, unit: eV/Angstrom +force_thr_ev2 0 #force invalid threshold, unit: eV/Angstrom +relax_cg_thr 0.5 #threshold for switching from cg to bfgs, unit: eV/Angstrom +stress_thr 0.01 #stress threshold +press1 0 #target pressure, unit: KBar +press2 0 #target pressure, unit: KBar +press3 0 #target pressure, unit: KBar +relax_bfgs_w1 0.01 #wolfe condition 1 for bfgs +relax_bfgs_w2 0.5 #wolfe condition 2 for bfgs +relax_bfgs_rmax 0.8 #maximal trust radius, unit: Bohr +relax_bfgs_rmin 1e-05 #minimal trust radius, unit: Bohr +relax_bfgs_init 0.5 #initial trust radius, unit: Bohr +cal_stress 1 #calculate the stress or not +fixed_axes None #which axes are fixed +fixed_ibrav 0 #whether to preseve lattice type during relaxation +fixed_atoms 0 #whether to preseve direct coordinates of atoms during relaxation +relax_method cg #bfgs; sd; cg; cg_bfgs; +relax_new 1 #whether to use the new relaxation method +relax_scale_force 0.5 #controls the size of the first CG step if relax_new is true +out_level m #ie(for electrons); i(for ions); +out_dm 0 #>0 output density matrix +out_bandgap 0 #if true, print out bandgap +deepks_out_labels 0 #>0 compute descriptor for deepks +deepks_scf 0 #>0 add V_delta to Hamiltonian +deepks_bandgap 0 #>0 for bandgap label +deepks_out_unittest 0 #if set 1, prints intermediate quantities that shall be used for making unit test +deepks_model #file dir of traced pytorch model: 'model.ptg +bessel_lmax 2 #lmax used in generating bessel functions +bessel_rcut 6 #rcut used in generating bessel functions +bessel_rcut 6 #tolerence level when generating bessel functions + +#Parameters (5.LCAO) +basis_type lcao #PW; LCAO in pw; LCAO +nb2d 0 #2d distribution of atoms +gamma_only 0 #Only for localized orbitals set and gamma point. If set to 1, a fast algorithm is used +search_radius -1 #input search radius (Bohr) +search_pbc 1 #input periodic boundary condition +lcao_ecut 100 #energy cutoff for LCAO +lcao_dk 0.01 #delta k for 1D integration in LCAO +lcao_dr 0.01 #delta r for 1D integration in LCAO +lcao_rmax 30 #max R for 1D two-center integration table +out_mat_hs 0 #output H and S matrix +out_mat_hs2 0 #output H(R) and S(R) matrix +out_hs2_interval 1 #interval for printing H(R) and S(R) matrix during MD +out_element_info 0 #output (projected) wavefunction of each element +out_mat_r 0 #output r(R) matrix +out_wfc_lcao 0 #ouput LCAO wave functions +bx 2 #division of an element grid in FFT grid along x +by 2 #division of an element grid in FFT grid along y +bz 2 #division of an element grid in FFT grid along z + +#Parameters (6.Smearing) +smearing_method gaussian #type of smearing_method: gauss; fd; fixed; mp; mp2; mv +smearing_sigma 0.002 #energy range for smearing + +#Parameters (7.Charge Mixing) +mixing_type pulay #plain; pulay; broyden +mixing_beta 0.4 #mixing parameter: 0 means no new charge +mixing_ndim 8 #mixing dimension in pulay +mixing_gg0 0 #mixing parameter in kerker +mixing_tau 0 #whether to mix tau in mGGA calculation + +#Parameters (8.DOS) +dos_emin_ev -15 #minimal range for dos +dos_emax_ev 15 #maximal range for dos +dos_edelta_ev 0.01 #delta energy for dos +dos_scale 0.01 #scale dos range by +dos_sigma 0.07 #gauss b coefficeinet(default=0.07) +dos_nche 100 #orders of Chebyshev expansions for dos + +#Parameters (9.Molecular dynamics) +md_type 1 #choose ensemble +md_thermostat nve #choose thermostat +md_nstep 200 #md steps +md_dt 1 #time step +md_tchain 1 #number of Nose-Hoover chains +md_tfirst 300 #temperature first +md_tlast 300 #temperature last +md_dumpfreq 1 #The period to dump MD information +md_restartfreq 5 #The period to output MD restart information +md_seed -1 #random seed for MD +md_restart 0 #whether restart +lj_rcut 8.5 #cutoff radius of LJ potential +lj_epsilon 0.01032 #the value of epsilon for LJ potential +lj_sigma 3.405 #the value of sigma for LJ potential +pot_file graph.pb #the filename of potential files for CMD such as DP +msst_direction 2 #the direction of shock wave +msst_vel 0 #the velocity of shock wave +msst_vis 0 #artificial viscosity +msst_tscale 0.01 #reduction in initial temperature +msst_qmass -1 #mass of thermostat +md_tfreq 0.025 #oscillation frequency, used to determine qmass of NHC +md_damp 1 #damping parameter (time units) used to add force in Langevin method +md_nraise 1 #parameters used when md_type=0 +md_tolerance 100 #tolerance for velocity rescaling (K) +md_pmode none #NPT ensemble mode: none, iso, aniso, tri +md_pcouple none #whether couple different components: xyz, xy, yz, xz, none +md_pchain 1 #num of thermostats coupled with barostat +md_pfirst -1 #initial target pressure +md_plast -1 #final target pressure +md_pfreq 0.0025 #oscillation frequency, used to determine qmass of thermostats coupled with barostat + +#Parameters (10.Electric field and dipole correction) +efield_flag 0 #add electric field +dip_cor_flag 0 #dipole correction +efield_dir 2 #the direction of the electric field or dipole correction +efield_pos_max 0.5 #position of the maximum of the saw-like potential along crystal axis efield_dir +efield_pos_dec 0.1 #zone in the unit cell where the saw-like potential decreases +efield_amp 0 #amplitude of the electric field + +#Parameters (11.Gate field) +gate_flag 0 #compensating charge or not +zgate 0.5 #position of charged plate +relax 0 #allow relaxation along the specific direction +block 0 #add a block potential or not +block_down 0.45 #low bound of the block +block_up 0.55 #high bound of the block +block_height 0.1 #height of the block + +#Parameters (12.Test) +out_alllog 0 #output information for each processor, when parallel +nurse 0 #for coders +colour 0 #for coders, make their live colourful +t_in_h 1 #calculate the kinetic energy or not +vl_in_h 1 #calculate the local potential or not +vnl_in_h 1 #calculate the nonlocal potential or not +vh_in_h 1 #calculate the hartree potential or not +vion_in_h 1 #calculate the local ionic potential or not +test_force 0 #test the force +test_stress 0 #test the force +test_skip_ewald 0 #skip ewald energy + +#Parameters (13.vdW Correction) +vdw_method none #the method of calculating vdw (none ; d2 ; d3_0 ; d3_bj +vdw_s6 default #scale parameter of d2/d3_0/d3_bj +vdw_s8 default #scale parameter of d3_0/d3_bj +vdw_a1 default #damping parameter of d3_0/d3_bj +vdw_a2 default #damping parameter of d3_bj +vdw_d 20 #damping parameter of d2 +vdw_abc 0 #third-order term? +vdw_C6_file default #filename of C6 +vdw_C6_unit Jnm6/mol #unit of C6, Jnm6/mol or eVA6 +vdw_R0_file default #filename of R0 +vdw_R0_unit A #unit of R0, A or Bohr +vdw_cutoff_type radius #expression model of periodic structure, radius or period +vdw_cutoff_radius default #radius cutoff for periodic structure +vdw_radius_unit Bohr #unit of radius cutoff for periodic structure +vdw_cn_thr 40 #radius cutoff for cn +vdw_cn_thr_unit Bohr #unit of cn_thr, Bohr or Angstrom +vdw_cutoff_period 3 3 3 #periods of periodic structure + +#Parameters (14.exx) +exx_hybrid_alpha default # +exx_hse_omega 0.11 # +exx_separate_loop 1 #0 or 1 +exx_hybrid_step 100 # +exx_lambda 0.3 # +exx_real_number 0 # +exx_pca_threshold 0 # +exx_c_threshold 0 # +exx_v_threshold 0 # +exx_dm_threshold 0 # +exx_schwarz_threshold 0 # +exx_cauchy_threshold 0 # +exx_c_grad_threshold 0 # +exx_v_grad_threshold 0 # +exx_cauchy_grad_threshold 0 # +exx_ccp_threshold 1e-08 # +exx_ccp_rmesh_times default # +exx_distribute_type htime #htime or kmeans1 or kmeans2 +exx_opt_orb_lmax 0 # +exx_opt_orb_ecut 0 # +exx_opt_orb_tolerence 0 # + +#Parameters (16.tddft) +td_scf_thr 1e-09 #threshold for electronic iteration of tddft +td_dt 0.02 #time of ion step +td_force_dt 0.02 #time of force change +td_val_elec_01 1 #td_val_elec_01 +td_val_elec_02 1 #td_val_elec_02 +td_val_elec_03 1 #td_val_elec_03 +td_vext 0 #add extern potential or not +td_vext_dire 1 #extern potential direction +td_timescale 0.5 #extern potential td_timescale +td_vexttype 1 #extern potential type +td_vextout 0 #output extern potential or not +td_dipoleout 0 #output dipole or not +ocp 0 #change occupation or not +ocp_set #set occupation + +#Parameters (17.berry_wannier) +berry_phase 0 #calculate berry phase or not +gdir 3 #calculate the polarization in the direction of the lattice vector +towannier90 0 #use wannier90 code interface or not +nnkpfile seedname.nnkp #the wannier90 code nnkp file name +wannier_spin up #calculate spin in wannier90 code interface + +#Parameters (18.implicit_solvation) +imp_sol 0 #calculate implicit solvation correction or not +eb_k 80 #the relative permittivity of the bulk solvent +tau 1.0798e-05 #the effective surface tension parameter +sigma_k 0.6 # the width of the diffuse cavity +nc_k 0.00037 # the cut-off charge density + +#Parameters (19.orbital free density functional theory) +of_kinetic wt #kinetic energy functional, such as tf, vw, wt +of_method tn #optimization method used in OFDFT, including cg1, cg2, tn (default) +of_conv energy #the convergence criterion, potential, energy (default), or both +of_tole 1e-06 #tolerance of the energy change (in Ry) for determining the convergence, default=2e-6 Ry +of_tolp 1e-05 #tolerance of potential for determining the convergence, default=1e-5 in a.u. +of_tf_weight 1 #weight of TF KEDF +of_vw_weight 1 #weight of vW KEDF +of_wt_alpha 0.833333 #parameter alpha of WT KEDF +of_wt_beta 0.833333 #parameter beta of WT KEDF +of_wt_rho0 0 #the average density of system, used in WT KEDF, in Bohr^-3 +of_hold_rho0 0 #If set to 1, the rho0 will be fixed even if the volume of system has changed, it will be set to 1 automaticly if of_wt_rho0 is not zero +of_full_pw 1 #If set to 1, ecut will be ignored when collect planewaves, so that all planewaves will be used +of_full_pw_dim 0 #If of_full_pw = true, dimention of FFT is testricted to be (0) either odd or even; (1) odd only; (2) even only +of_read_kernel 0 #If set to 1, the kernel of WT KEDF will be filled from file of_kernel_file, not from formula. Only usable for WT KEDF +of_kernel_file WTkernel.txt #The name of WT kernel file. + +#Parameters (19.dft+u) +dft_plus_u 0 #true:DFT+U correction; false: standard DFT calcullation(default) +yukawa_lambda -1 #default:0.0 +yukawa_potential 0 #default: false +omc 0 #the mode of occupation matrix control +hubbard_u 0 0 #Hubbard Coulomb interaction parameter U(ev) +orbital_corr -1 -1 #which correlated orbitals need corrected ; d:2 ,f:3, do not need correction:-1 diff --git a/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/MD_dump b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/MD_dump new file mode 100644 index 0000000000000000000000000000000000000000..cfdd1c810be6fa65a00eac7c8b8078990a8357f4 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/MD_dump @@ -0,0 +1,3618 @@ +MDSTEP: 0 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.196759553714 -0.000609864048 -0.000114040191 + -0.000609864048 -0.195555060530 0.000104346439 + -0.000114040191 0.000104346439 -0.193902926774 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.381543385993 4.068608007001 3.605730142008 -0.025829033585 0.044894795825 0.063188966365 + 1 H 3.945396556992 4.803205689004 4.384688400005 0.082731580980 -0.010089593267 0.005069676617 + 2 H 5.520924282991 5.654502852994 4.427087378008 -0.036793424147 -0.074575589206 0.001860994383 + 3 H 5.281853046999 4.164147552001 5.391826567993 -0.018391934012 0.037803988294 -0.070313759355 + 4 C 5.032505925992 4.672551598997 4.452323412006 -0.001717189236 0.001966398355 0.000194121991 + + +MDSTEP: 1 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.281682460129 0.566762991323 -0.222224757774 + 0.566762991323 -0.317661848214 0.656296511043 + -0.222224757774 0.656296511043 -0.892643020889 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.391106920142 4.063061665234 3.615136024442 -0.090865312651 0.130028305831 -0.055340935993 + 1 H 3.949618497176 4.792834788937 4.400670117789 -0.168044385767 -0.062241155492 -0.036877407599 + 2 H 5.495223288981 5.657871594623 4.423661808479 0.196610878627 0.191195211000 0.035307856218 + 3 H 5.305986607125 4.134608536369 5.395831214490 -0.230194578771 0.550067366878 -0.637798228778 + 4 C 5.031480465145 4.676084006654 4.450144027276 0.292493398562 -0.809049728218 0.694708716153 + + +MDSTEP: 2 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.602629355987 1.022483124171 -0.377572904113 + 1.022483124171 -0.449435276578 1.106687388917 + -0.377572904113 1.106687388917 -1.171663364932 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.399801013356 4.058759776708 3.624012503904 -0.147318526938 0.200512282839 -0.176532364388 + 1 H 3.952232043777 4.781867748923 4.416299396154 -0.352105567669 -0.115345084176 -0.071897099515 + 2 H 5.471403383895 5.663070596000 4.420574090791 0.373610354671 0.382115372168 0.062447610196 + 3 H 5.327917556794 4.110333802679 5.393730921723 -0.378800321721 0.913058654392 -0.927138328488 + 4 C 5.030689954415 4.678966556041 4.448522687614 0.504614061658 -1.380341225224 1.113120182195 + + +MDSTEP: 3 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.639359394384 1.253130714221 -0.415523792325 + 1.253130714221 -0.672042940318 1.278024105382 + -0.415523792325 1.278024105382 -1.000505298265 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.407086369796 4.056376600630 3.631200620620 -0.192949030405 0.255734720831 -0.295224571397 + 1 H 3.951475415090 4.769794629279 4.431243136095 -0.393927881998 -0.163187814281 -0.101324068517 + 2 H 5.451155828488 5.671928407991 4.418083633689 0.443574111554 0.395822013243 0.081785767612 + 3 H 5.346226146012 4.094795360202 5.382754971418 -0.438804422767 1.086220914147 -0.923814002246 + 4 C 5.030304735459 4.680740579490 4.447795395953 0.582107223616 -1.574589833939 1.238576874549 + + +MDSTEP: 4 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.387378780292 1.214649562586 -0.304056025557 + 1.214649562586 -0.985415894703 1.149298221862 + -0.304056025557 1.149298221862 -0.428229637613 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.412527562519 4.056440806060 3.635565345117 -0.227419953660 0.296726257705 -0.402224745839 + 1 H 3.946946993030 4.756153958856 4.445223222226 -0.275518866820 -0.195886742867 -0.128330352367 + 2 H 5.435146351242 5.684579630032 4.416375123556 0.400855965503 0.209135878353 0.093487804393 + 3 H 5.360341488646 4.089649724801 5.362929701805 -0.396392873816 1.054250477416 -0.645402388232 + 4 C 5.030387101393 4.681250108664 4.448063046317 0.498475728794 -1.364225870607 1.082469682046 + + +MDSTEP: 5 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.027605045835 0.936050808559 -0.029006948155 + 0.936050808559 -1.274494093924 0.729956694543 + -0.029006948155 0.729956694543 0.455396367272 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.415795098208 4.059346349811 3.636081785620 -0.252419718657 0.326721272545 -0.480677360167 + 1 H 3.939777026168 4.740627569005 4.457984748264 -0.047201854779 -0.204415916289 -0.153293930270 + 2 H 5.422963503190 5.699242711777 4.415560548229 0.284102681281 -0.102096225753 0.097669401409 + 3 H 5.370671547822 4.094595248169 5.336909852560 -0.240380503742 0.810664381057 -0.113716025294 + 4 C 5.030870137347 4.680663625642 4.449200840630 0.255899395898 -0.830873511560 0.650017914322 + + +MDSTEP: 6 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.422716537465 0.503586579054 0.380833593231 + 0.503586579054 -1.395926577490 0.092188092514 + 0.380833593231 0.092188092514 1.483497888559 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.416648581224 4.065383801759 3.631995390966 -0.269638552831 0.348631670141 -0.508750047532 + 1 H 3.932147718115 4.723127722059 4.469291194372 0.202249173664 -0.185237331217 -0.171830345723 + 2 H 5.413489055964 5.712942960195 4.415680506160 0.147208541354 -0.413049486041 0.093751793791 + 3 H 5.378710039871 4.107309392270 5.309774482681 0.021358123494 0.386439242641 0.601705321080 + 4 C 5.031559352539 4.679408703619 4.450862266390 -0.101177285680 -0.136784095523 -0.014876721616 + + +MDSTEP: 7 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.657858567291 0.053115376647 0.813456014122 + 0.053115376647 -1.303870669115 -0.572246536494 + 0.813456014122 -0.572246536494 2.349940556491 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.414920538769 4.074768193882 3.623030926337 -0.277628574704 0.360953896666 -0.469082299838 + 1 H 3.926445809468 4.703831277729 4.478966297575 0.387942387637 -0.141547213304 -0.177182235462 + 2 H 5.405412465280 5.722704513339 4.416698578784 0.032174264042 -0.614260442383 0.081111669067 + 3 H 5.386963382253 4.123741139201 5.288367584261 0.321007785433 -0.090928141017 1.299517675068 + 4 C 5.032168113987 4.678042217536 4.452513857790 -0.463495862408 0.485781900038 -0.734364808835 + + +MDSTEP: 8 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.694441365735 -0.248427716138 1.071692215667 + -0.248427716138 -1.075976720315 -0.975550038602 + 1.071692215667 -0.975550038602 2.649158572943 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.410530265160 4.087625010947 3.609558884444 -0.270346025367 0.355998164841 -0.360921300500 + 1 H 3.924451247110 4.683148687226 4.486959237716 0.454553819305 -0.081440627520 -0.164153409894 + 2 H 5.397631444447 5.726597074082 4.418495249313 -0.039016140835 -0.642043469762 0.060305699057 + 3 H 5.398304717848 4.139327564627 5.279375831631 0.513650068077 -0.397442385865 1.643790288039 + 4 C 5.032405176217 4.677064162713 4.453577602780 -0.658841721179 0.764928318306 -1.179021276701 + + +MDSTEP: 9 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.572032438867 -0.286838634214 0.983955072394 + -0.286838634214 -0.789218312218 -0.924012428931 + 0.983955072394 -0.924012428931 2.131271973980 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.403541545562 4.103916853026 3.592603490216 -0.239630812029 0.323167826434 -0.205654529061 + 1 H 3.926807991705 4.661646856030 4.493394486515 0.383968930296 -0.015516615172 -0.131135663683 + 2 H 5.389461953813 5.724345571459 4.420873091116 -0.061006478612 -0.481670127699 0.034567305330 + 3 H 5.414588681025 4.151135469457 5.286116237914 0.469165896855 -0.376762347849 1.394135147371 + 4 C 5.032112889995 4.676699368009 4.453695264105 -0.552497536510 0.550781264286 -1.091912259957 + + +MDSTEP: 10 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.341091660728 -0.095475924912 0.555928875146 + -0.095475924912 -0.420198079025 -0.497038017321 + 0.555928875146 -0.497038017321 0.959299560634 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.394241575054 4.123340449677 3.573640954989 -0.180406003270 0.255543601825 -0.039113838424 + 1 H 3.932849098537 4.639950044617 4.498587015931 0.196346208757 0.045581240564 -0.080190906605 + 2 H 5.380690293686 5.717473735494 4.423587285407 -0.042437042816 -0.167321985169 0.010013458086 + 3 H 5.435403372427 4.159358565574 5.306230114424 0.208773775767 -0.108418200860 0.667247840035 + 4 C 5.031375634297 4.676776747713 4.452935020183 -0.182276938438 -0.025384656360 -0.557956553091 + + +MDSTEP: 11 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.052874028823 0.172090332468 -0.039085662101 + 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0.116758118144 -0.097909319091 0.252697886071 + 1 H 3.953089621647 4.578947332700 4.512039845747 -0.392416645419 0.161835548188 0.099727960485 + 2 H 5.352954614183 5.701212336009 4.431779353519 -0.033836790801 0.674066033555 -0.014608014035 + 3 H 5.498108946772 4.188373845485 5.374299172831 -0.530652758598 0.413048465717 -1.268284333753 + 4 C 5.029675490340 4.675020455052 4.449966417729 0.840148076675 -1.151040728369 0.930466501232 + + +MDSTEP: 14 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.245487069127 0.080275974576 -1.146926558530 + 0.080275974576 0.844539593010 0.781484433234 + -1.146926558530 0.781484433234 -2.419591481584 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.348454470797 4.215443526159 3.505143287457 0.213012900778 -0.214500332682 0.266873269019 + 1 H 3.954181931807 4.561208723523 4.517745161503 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4.290443377329 3.480306443727 -0.068151480815 -0.110453638032 0.009109499541 + 1 H 3.979296333672 4.473593767918 4.614919551400 -0.322405136187 -0.394518295817 0.045424224037 + 2 H 5.131332363419 5.745558376602 4.453887358368 0.296393459440 0.509834294438 0.061502139507 + 3 H 5.664586942718 4.216248559946 5.278923449995 -0.743715732281 0.498918552825 -0.889859598309 + 4 C 5.031770193654 4.669582155146 4.450753557718 0.837878889844 -0.503780913414 0.773823735224 + + +MDSTEP: 24 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.482950106456 1.592359246203 -1.061997330362 + 1.592359246203 0.596710574592 0.862229812894 + -1.061997330362 0.862229812894 -1.246137518660 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.371321465684 4.286622576474 3.483858378732 -0.163438064337 -0.018528180027 -0.026141531237 + 1 H 3.984507651449 4.459791160123 4.628850680947 -0.325312376854 -0.458233848545 0.012995643850 + 2 H 5.103537606451 5.747817642747 4.457270603434 0.393032748195 0.569180545823 0.064390759970 + 3 H 5.686611807199 4.202919328204 5.267743997646 -0.935915199380 0.731298447580 -0.984003354983 + 4 C 5.031141117677 4.671990391719 4.449940539223 1.031632892376 -0.823716964831 0.932758482400 + + +MDSTEP: 25 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.795490841052 1.676532563903 -0.816204042155 + 1.676532563903 0.174924326484 0.774708198971 + -0.816204042155 0.774708198971 -0.948989719655 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.377844224120 4.282606487107 3.487175811489 -0.251673587087 0.075881100653 -0.065592337471 + 1 H 3.986621862892 4.441528968619 4.642970409216 -0.170212825889 -0.446317914666 -0.049576693969 + 2 H 5.079386040092 5.755547941184 4.461287130793 0.439215187634 0.386913813097 0.055488361722 + 3 H 5.699758642616 4.196544948952 5.247072812685 -0.907982124790 0.800727130306 -0.809585915159 + 4 C 5.031339844001 4.673746406755 4.449874863665 0.890653350133 -0.817204129391 0.869266584878 + + +MDSTEP: 26 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.995392551127 1.452294693546 -0.260549271346 + 1.452294693546 -0.420214693103 0.487549041276 + -0.260549271346 0.487549041276 -0.343237914264 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.381983491651 4.279299201792 3.489879807953 -0.324652198965 0.163254168826 -0.115555474149 + 1 H 3.987113040895 4.418896777864 4.656682197133 0.079468918993 -0.363366243943 -0.131311853670 + 2 H 5.059332830200 5.767027731852 4.465855334571 0.447927896053 0.039446432020 0.036724946788 + 3 H 5.704256545778 4.197822892667 5.218534546279 -0.648061260385 0.697146651291 -0.387533851925 + 4 C 5.032256768238 4.674852751103 4.450508894679 0.445316644303 -0.536481008194 0.597676232956 + + +MDSTEP: 27 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.929305388575 0.974224449782 0.512998400758 + 0.974224449782 -0.955760327257 0.047062763949 + 0.512998400758 0.047062763949 0.473800654960 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.383028075152 4.277542003096 3.491488420544 -0.375004146939 0.235494693190 -0.172444760992 + 1 H 3.988369229701 4.392665145508 4.669202202507 0.328257228095 -0.233666715242 -0.209937052952 + 2 H 5.043478011576 5.778943187109 4.470798682807 0.430675728126 -0.333252925785 0.012990240880 + 3 H 5.702558190039 4.205796859325 5.186135531366 -0.162725754386 0.425723224727 0.240524177463 + 4 C 5.033536903231 4.675532534984 4.451627434654 -0.221203054895 -0.094298276890 0.128867395601 + + +MDSTEP: 28 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.563473794668 0.369558891456 1.315751742388 + 0.369558891456 -1.253875536570 -0.435303926778 + 1.315751742388 -0.435303926778 1.307124071995 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.380479297268 4.278035721620 3.491450410854 -0.396197635087 0.286821748752 -0.223648694838 + 1 H 3.992781954581 4.364056843720 4.679771655633 0.493489333081 -0.089697958201 -0.262080061180 + 2 H 5.031674980094 5.787721600137 4.475891999709 0.391404337508 -0.602977570997 -0.010148720642 + 3 H 5.699289549326 4.217897082806 5.155878822085 0.454245176966 0.054459582970 0.941090478105 + 4 C 5.034645428377 4.676139848417 4.452855494981 -0.942941212468 0.351394197476 -0.445213001444 + + +MDSTEP: 29 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10.000000000000 +VIRIAL (KBAR) + 0.308102760983 -0.192721534728 1.193509831152 + -0.192721534728 -0.677922694559 -0.488185412608 + 1.193509831152 -0.488185412608 1.322962825939 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.350714857092 4.296916264123 3.477565801292 -0.248237297440 0.295709135476 -0.217090957446 + 1 H 4.034608272008 4.276662211678 4.696804933781 0.189833003900 0.169248837099 -0.144496154159 + 2 H 5.015869801508 5.778203858916 4.490163522713 0.134647923203 -0.246835274809 -0.029845849682 + 3 H 5.730962992013 4.248623102035 5.132997846986 0.664357919179 -0.071055767512 0.958126566269 + 4 C 5.032301249985 4.680110227936 4.453313818859 -0.740601548842 -0.147066930254 -0.566693604981 + + +MDSTEP: 32 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.146609473909 0.136482442730 0.246417477963 + 0.136482442730 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POSITIONS FORCE (eV/Angstrom) + 0 H 5.317700132237 4.323954878947 3.457588630810 -0.022575208595 0.207794170219 -0.089381667754 + 1 H 4.074410730265 4.224313767802 4.700543683880 -0.358207479344 0.152572449085 0.087437119329 + 2 H 5.013150889321 5.756964950780 4.498522209926 -0.109540037562 0.545018105754 0.023361236628 + 3 H 5.785362111265 4.264980107288 5.166235895493 -0.493505614686 0.466341029538 -0.416038185955 + 4 C 5.027394032334 4.682644221757 4.451185493975 0.983828340187 -1.371725754597 0.394621497751 + + +MDSTEP: 34 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.244911654067 0.499348321684 -1.350302067313 + 0.499348321684 0.644131821877 0.520950408042 + -1.350302067313 0.520950408042 -0.909711523338 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.300152392574 4.340831774957 3.445884707444 0.088230682285 0.152536750746 -0.015915336966 + 1 H 4.090586979314 4.200178455860 4.703128456856 -0.511148257306 0.159919939652 0.173979235449 + 2 H 5.010795586130 5.752314599898 4.502924277929 -0.227753127815 0.704948475210 0.051888404764 + 3 H 5.808342682965 4.278857836351 5.180160205166 -0.840024333521 0.549400840159 -0.862422415173 + 4 C 5.025778061633 4.682478966641 4.450412730852 1.490695036357 -1.566806005767 0.652470111926 + + +MDSTEP: 35 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.372233337026 0.328964406356 -1.648889478603 + 0.328964406356 0.455717774998 0.567720834198 + -1.648889478603 0.567720834198 -1.261493561009 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.283344062663 4.359276830499 3.433956127613 0.179764593516 0.096534357150 0.057935139737 + 1 H 4.101954828303 4.177430426052 4.707399529211 -0.510201938728 0.219081453883 0.207775080163 + 2 H 5.006239091369 5.754404144038 4.507851567029 -0.331657933690 0.573829363085 0.064525285117 + 3 H 5.823398977417 4.298095736552 5.185889591627 -0.946096362453 0.493333503069 -1.066300751153 + 4 C 5.025353432714 4.681050101875 4.450161010500 1.608191641356 -1.382778677187 0.736065246135 + + +MDSTEP: 36 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.381753244139 -0.062074660380 -1.543174601640 + -0.062074660380 -0.103494713096 0.465321953273 + -1.543174601640 0.465321953273 -1.332102124586 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.268155830655 4.378765173583 3.422508603713 0.244621473272 0.042497415781 0.130842599090 + 1 H 4.108495355498 4.156642552554 4.713692628693 -0.369524990948 0.327429478585 0.186109613193 + 2 H 4.998469228630 5.762016858444 4.513429518185 -0.410779818415 0.216348988628 0.057174420537 + 3 H 5.829465697795 4.322192046199 5.181416350706 -0.805238296323 0.320566110423 -1.023849788483 + 4 C 5.026222179921 4.678497831301 4.450500903247 1.340921632414 -0.906841993417 0.649723155663 + + +MDSTEP: 37 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.172433123768 -0.581627508802 -1.052599404765 + -0.581627508802 -0.784451335207 0.249266496739 + -1.052599404765 0.249266496739 -1.111966004776 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.255218239251 4.398787945041 3.412243352897 0.281112207153 -0.009351370352 0.197973463614 + 1 H 4.111529741061 4.138864224835 4.721813726716 -0.150785258255 0.450217737426 0.125828188228 + 2 H 4.986704292824 5.771756513268 4.519592671006 -0.455468502195 -0.211556286621 0.036020866083 + 3 H 5.827839062183 4.349522940003 5.167082111693 -0.409344698723 0.053821626198 -0.731641154169 + 4 C 5.028177311934 4.675198121701 4.451366661857 0.734486252019 -0.283131706651 0.371818636244 + + +MDSTEP: 38 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.313995446763 -1.101353910194 -0.272428798406 + -1.101353910194 -1.320835515913 -0.022212970147 + -0.272428798406 -0.022212970147 -0.635552670876 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.244894921291 4.418853077587 3.403811588929 0.292112355709 -0.060822564022 0.247438481170 + 1 H 4.113136083764 4.125292229450 4.731196827056 0.070888447427 0.539556584157 0.053315831609 + 2 H 4.970487588035 5.779528768666 4.526142433747 -0.461168907889 -0.562271914394 0.012088867363 + 3 H 5.822270530842 4.377551119184 5.145626908753 0.217206196281 -0.269275511395 -0.219017418966 + 4 C 5.030737364313 4.671648419759 4.452537830604 -0.119038091529 0.352813405653 -0.093825761176 + + +MDSTEP: 39 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.967216047588 -1.470728138519 0.564615851827 + -1.470728138519 -1.542983098866 -0.256550019877 + 0.564615851827 -0.256550019877 -0.049873806737 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.237308088826 4.438468062218 3.397699897661 0.282786958306 -0.114225219868 0.261919478825 + 1 H 4.115433959070 4.116811457898 4.741154624083 0.234085666335 0.554842464196 -0.006670330664 + 2 H 4.949733571212 5.781952916098 4.532852033382 -0.429838947176 -0.748222850050 -0.004372662874 + 3 H 5.818750843563 4.403180361337 5.121925013961 0.924454976762 -0.570136216243 0.372326791791 + 4 C 5.033218560196 4.668359401984 4.453641191047 -1.011488654227 0.877741821965 -0.623203277077 + + +MDSTEP: 40 +LATTICE_CONSTANT: 1.889726125458 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0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.414956389888 -1.264577464709 1.006894491400 + -1.264577464709 -0.877259823932 -0.255788394763 + 1.006894491400 -0.255788394763 0.465449032093 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.229908791598 4.474264702078 3.392575600697 0.221417823836 -0.225847076356 0.141435950056 + 1 H 4.127472301796 4.114908115541 4.760787690487 0.255307631980 0.288106220438 -0.031800133296 + 2 H 4.895973764035 5.765348437576 4.546264791434 -0.287303224262 -0.533873774895 0.010041933646 + 3 H 5.842750964807 4.436918683138 5.088516982030 1.279461249294 -0.691277544446 0.710246731225 + 4 C 5.035326937012 4.664076691084 4.454101673684 -1.468883480848 1.162892175259 -0.829924481630 + + +MDSTEP: 42 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.799264639331 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0.187732605510 -0.055649721227 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.230838074983 4.501932293045 3.392585809891 0.113073512013 -0.306925351984 -0.068235456305 + 1 H 4.148634023174 4.123303919185 4.779777892342 -0.057610919467 -0.281941927099 0.055980792135 + 2 H 4.830455999742 5.729362413889 4.560416968041 -0.103829806345 0.236156734569 0.084526191297 + 3 H 5.911305155793 4.446046326677 5.078467889880 -0.187177692719 -0.225514688498 -0.212981711229 + 4 C 5.033217990225 4.663304113683 4.452162595960 0.235544906518 0.578225233011 0.140710184102 + + +MDSTEP: 44 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.026814543346 0.451022992555 -1.043158395921 + 0.451022992555 1.510393138325 0.347672338055 + -1.043158395921 0.347672338055 -0.301673815545 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.233230380642 4.511642780731 3.392080281317 0.037646903759 -0.315950100515 -0.118482710564 + 1 H 4.159339405455 4.124939189380 4.789938576453 -0.183230154563 -0.548868441976 0.087149053041 + 2 H 4.795401673021 5.712582185004 4.568589218769 -0.003382848360 0.572627858074 0.115743299010 + 3 H 5.947239120684 4.446157847819 5.072738921125 -0.882775376561 0.001742047669 -0.572311657395 + 4 C 5.032044872430 4.663750869176 4.451147173394 1.031741475725 0.290448636748 0.487902015908 + + +MDSTEP: 45 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.782730256977 0.825229337944 -1.258096595419 + 0.825229337944 1.778344541879 0.412561793539 + -1.258096595419 0.412561793539 -0.459314608616 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.236001183152 4.518386829485 3.390433077773 -0.052354343733 -0.298649916273 -0.107786371126 + 1 H 4.168360233708 4.121313725315 4.801008047318 -0.180994254600 -0.706607164020 0.065037126920 + 2 H 4.760067628851 5.701184105504 4.577930900528 0.121617250267 0.694082692308 0.116592575402 + 3 H 5.974946834229 4.446286889062 5.061472092800 -1.297616975917 0.163882491086 -0.716002169081 + 4 C 5.031695278547 4.664434937219 4.450517939612 1.409348323984 0.147291896899 0.642158837886 + + +MDSTEP: 46 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -2.288464143915 1.013506047058 -1.019596901117 + 1.013506047058 1.521186830883 0.386513674633 + -1.019596901117 0.386513674633 -0.533972606145 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.238288806742 4.522310078509 3.387738738817 -0.151242380077 -0.257835123193 -0.048475124823 + 1 H 4.175706687601 4.110874733347 4.812781126848 -0.029212229394 -0.715884135908 -0.023894606112 + 2 H 4.725650125045 5.696372215272 4.588459126096 0.283435959711 0.554722396921 0.077324595015 + 3 H 5.990386971310 4.447991112139 5.043247050512 -1.392657219931 0.253155463344 -0.650508570105 + 4 C 5.032479461357 4.665242630589 4.450401954663 1.289675869691 0.165841398836 0.645553706025 + + +MDSTEP: 47 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -2.408627586664 1.024070762315 -0.382178884396 + 1.024070762315 0.879129679292 0.286773119400 + -0.382178884396 0.286773119400 -0.509130841137 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.239140114739 4.523784893891 3.384559123707 -0.248230238753 -0.200392584546 0.031422386670 + 1 H 4.182825916375 4.093482533641 4.824410248212 0.219212507509 -0.591459474046 -0.159896661331 + 2 H 4.693705299984 5.696854418160 4.599806730243 0.468209193163 0.232695481510 0.007065781380 + 3 H 5.992560458300 4.452139724720 5.018640241613 -1.153252867906 0.266997961568 -0.395204319923 + 4 C 5.034309203881 4.666189912971 4.450805632938 0.714061405986 0.292158615515 0.516612813204 + + +MDSTEP: 48 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.995629321551 0.870670617022 0.521186628802 + 0.870670617022 0.118412736350 0.136559967083 + 0.521186628802 0.136559967083 -0.355911864993 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.237612881506 4.523345381544 3.381657845498 -0.329622691847 -0.134748260891 0.101502690395 + 1 H 4.192103936888 4.070279128728 4.834589312205 0.470966415046 -0.388567508582 -0.300246533118 + 2 H 4.666022141024 5.699575790605 4.611306266487 0.636891126312 -0.129334967730 -0.071685247253 + 3 H 5.983670284759 4.458884220429 4.990054292351 -0.574691904605 0.205232733716 0.026118643789 + 4 C 5.036728281782 4.667379793529 4.451628871593 -0.203542944906 0.447418003487 0.244310446188 + + +MDSTEP: 49 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.053695752298 0.592475855085 1.475496311047 + 0.592475855085 -0.510430220844 -0.029405141940 + 1.475496311047 -0.029405141940 -0.083817898899 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.232907264501 4.521607944413 3.379710056139 -0.381543371133 -0.068721457988 0.138641089580 + 1 H 4.205976388428 4.043168676160 4.841959901715 0.642501064149 -0.172239575327 -0.401532224909 + 2 H 4.644250778351 5.701074920146 4.622203186617 0.745178741469 -0.405023135494 -0.135340600805 + 3 H 5.969192011887 4.467651059522 4.961505203430 0.265503781216 0.085726184719 0.544101623038 + 4 C 5.039001342849 4.668939375247 4.452655283216 -1.271640215701 0.560257984090 -0.145869886904 + + +MDSTEP: 50 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.088664420605 0.285057248937 2.169609756665 + 0.285057248937 -0.846775783133 -0.155681051832 + 2.169609756665 -0.155681051832 0.220566059794 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.224500198000 4.519197101318 3.379079631900 -0.392735698514 -0.008097379700 0.130964707506 + 1 H 4.226126836692 4.014198555392 4.845528201998 0.686082525020 0.004692029976 -0.434655964899 + 2 H 4.629474721445 5.698693870572 4.631882048484 0.758961657485 -0.517353487788 -0.166431004850 + 3 H 5.957155367020 4.477307782835 4.937968257193 1.089881814116 -0.031952904923 0.990049396348 + 4 C 5.040266111755 4.670962533652 4.453571816937 -2.142190298108 0.552711742435 -0.519927134106 + + +MDSTEP: 51 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 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+VIRIAL (KBAR) + 0.858436128358 0.028116206274 1.696292676788 + 0.028116206274 -0.442603938117 -0.094720628608 + 1.696292676788 -0.094720628608 0.475394599015 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.196479682318 4.514589072554 3.381084211137 -0.278108422564 0.089077618218 -0.007319382575 + 1 H 4.285809362524 3.956725082992 4.840632474133 0.378752057619 0.129796557997 -0.267110077021 + 2 H 4.620557652492 5.679733024356 4.646774180399 0.447875046668 -0.160178915240 -0.092959335221 + 3 H 5.967834985550 4.495653868681 4.920351878145 1.131467028608 0.036739417779 0.881744835461 + 4 C 5.037460786509 4.676224634537 4.454043117431 -1.679985710332 -0.095434678754 -0.514356040645 + + +MDSTEP: 53 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.279753545621 0.076280941457 0.661959350655 + 0.076280941457 0.181694449909 0.049106215467 + 0.661959350655 0.049106215467 0.410581389059 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.177908119983 4.513327677331 3.382406150824 -0.166600447247 0.129656051416 -0.103765110247 + 1 H 4.322491433362 3.929423763860 4.833716932030 0.099805756972 0.083453017776 -0.093855336831 + 2 H 4.623530759559 5.666512406878 4.652672015090 0.157797191253 0.234973269259 0.009590720685 + 3 H 5.991140733396 4.504999278912 4.925386107810 0.350500647159 0.192908684715 0.381540120349 + 4 C 5.033735184651 4.678947151187 4.453595060009 -0.441503148137 -0.640991023166 -0.193510393956 + + +MDSTEP: 54 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.446486906344 0.132355106723 -0.428181625692 + 0.132355106723 0.794516098088 0.164111589709 + -0.428181625692 0.164111589709 0.305458389992 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.157591977261 4.513302383836 3.382741243018 -0.042353329049 0.170215730478 -0.182146087755 + 1 H 4.360416406338 3.902713068086 4.825846018263 -0.177147712892 0.016525562174 0.093232016154 + 2 H 4.628043145546 5.655447334517 4.658707648207 -0.140535558367 0.606678780328 0.125793989560 + 3 H 6.017994792387 4.516270666995 4.934125509476 -0.452266230652 0.319270105609 -0.132575928281 + 4 C 5.029624686946 4.681173788234 4.452987472423 0.812302830960 -1.112690178589 0.095696010322 + + +MDSTEP: 55 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.009050340829 0.168142306200 -1.266001623636 + 0.168142306200 1.045548851155 0.186457117132 + -1.266001623636 0.186457117132 0.176920150046 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.136715169995 4.514912359530 3.381328781362 0.073662835216 0.212624255534 -0.214939499180 + 1 H 4.396926283264 3.875959039909 4.818811335852 -0.386871455142 -0.006637079613 0.248697900737 + 2 H 4.631239386922 5.650127604657 4.665997600576 -0.359226193663 0.765551358845 0.208757855146 + 3 H 6.040706600958 4.530694942060 4.941657228658 -1.007378880856 0.374177096522 -0.519898923299 + 4 C 5.026138138356 4.682519985015 4.452452457959 1.679813694444 -1.345715631288 0.277382666595 + + +MDSTEP: 56 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.273767325197 0.193805466349 -1.706351532047 + 0.193805466349 0.693966793609 0.096238999659 + -1.706351532047 0.096238999659 0.007545281178 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.116390389935 4.518577160374 3.377840723580 0.165703682155 0.254218879881 -0.184944482449 + 1 H 4.429991527622 3.848941713757 4.814113589523 -0.493172312532 0.064378833742 0.337543012301 + 2 H 4.631008148768 5.652123344550 4.675347592310 -0.442490874184 0.596050019350 0.218809943552 + 3 H 6.053909257202 4.548821753235 4.944250116015 -1.238943216179 0.359258983672 -0.739302541524 + 4 C 5.023980138569 4.682791076941 4.452137126437 2.008902720739 -1.273906716646 0.367894068121 + + +MDSTEP: 57 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.162103833740 0.205342100605 -1.729395490973 + 0.205342100605 -0.203346914532 -0.076483041700 + -1.729395490973 -0.076483041700 -0.196499571365 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.097506001839 4.524711749502 3.372549760594 0.226691774964 0.287871092073 -0.093310449960 + 1 H 4.458565223925 3.822341356052 4.812623792694 -0.500660227396 0.233527367687 0.350017847501 + 2 H 4.626523885881 5.659860616401 4.686869589522 -0.403343373774 0.156190139116 0.153974593262 + 3 H 6.055307072285 4.570535434733 4.939759383807 -1.147294542502 0.291517661559 -0.788514745827 + 4 C 5.023425960110 4.682036949860 4.452116101522 1.824606368708 -0.969106260436 0.377832755024 + + +MDSTEP: 58 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.602743885673 0.185435793702 -1.385266307580 + 0.185435793702 -1.325878244843 -0.267304889907 + -1.385266307580 -0.267304889907 -0.382142224648 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.080657644231 4.533658318833 3.366322488417 0.257031053786 0.304287713892 0.037660674014 + 1 H 4.482543480847 3.797784680768 4.814485743033 -0.442493320488 0.453935045717 0.302124561500 + 2 H 4.618130602494 5.669156737940 4.699957610694 -0.303285164011 -0.369023500706 0.048886091311 + 3 H 6.045692261959 4.595213287107 4.927658879070 -0.736704429863 0.190644563428 -0.668906553114 + 4 C 5.024338967600 4.680495669351 4.452399600927 1.225451860576 -0.579843822331 0.280235226288 + + +MDSTEP: 59 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.402402888144 0.136630045508 -0.773228591962 + 0.136630045508 -2.293234146173 -0.407532567762 + -0.773228591962 -0.407532567762 -0.477839780550 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.066151423249 4.545596212444 3.360409956597 0.260862636230 0.295362972666 0.169807473052 + 1 H 4.502451588507 3.777403712890 4.819264638686 -0.356657287115 0.654593781405 0.223336666374 + 2 H 4.606759813083 5.674977549462 4.713614347752 -0.203794643279 -0.799392665831 -0.053001155838 + 3 H 6.028926345194 4.621909569710 4.909039876167 -0.030224091704 0.080873504937 -0.393599316282 + 4 C 5.026247102326 4.678475135462 4.452911230338 0.329813385868 -0.231437593177 0.053456332693 + + +MDSTEP: 60 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.644324112957 0.089210969502 -0.070394530014 + 0.089210969502 -2.826108463112 -0.447925764681 + -0.070394530014 -0.447925764681 -0.448854297406 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.054041680235 4.560462502055 3.356084159500 0.242568690728 0.256967774570 0.260753623386 + 1 H 4.519083744876 3.763157752954 4.826225624379 -0.270769187913 0.771502531213 0.142896505680 + 2 H 4.593344735040 5.673161735338 4.726865347968 -0.141576972679 -1.032004789793 -0.120088311318 + 3 H 6.011742952647 4.649585245435 4.886497961506 0.835817417776 -0.007023064017 -0.030619194686 + 4 C 5.028435667329 4.676252651465 4.453469845796 -0.666039947912 0.010557548028 -0.252942623061 + + +MDSTEP: 61 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 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0.237657940424 + -0.114721554969 -1.095763131380 -0.055370461592 + 0.237657940424 -0.055370461592 0.021479898000 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.029624605251 4.617845011632 3.357822461953 0.087721308818 -0.001590064895 0.070017046781 + 1 H 4.556504300212 3.762745029996 4.853677280571 -0.135360208640 0.325628629899 0.055198344368 + 2 H 4.544116109689 5.609950190961 4.760260928742 -0.269661258167 -0.404641942958 0.008543310305 + 3 H 6.028507491978 4.731976453902 4.825312531738 1.025386119968 -0.114205629025 0.178917587715 + 4 C 5.030068997097 4.669861423628 4.453352334511 -0.708085961980 0.194809006978 -0.312676289170 + + +MDSTEP: 64 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.553661062286 -0.353686099422 -0.248229028449 + -0.353686099422 0.152821829826 0.092323380920 + -0.248229028449 0.092323380920 0.242535008762 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.023845430738 4.638510361125 3.361311717650 0.017425284851 -0.105652198534 -0.088107261987 + 1 H 4.566216112020 3.772116892853 4.864104732809 -0.124495662916 -0.038902657109 0.073593158341 + 2 H 4.523296167415 5.576132427006 4.770624665573 -0.374923700663 0.083470473392 0.138136866586 + 3 H 6.059310806509 4.758125621392 4.809347763699 0.096809414473 -0.191255085210 -0.049973314138 + 4 C 5.028901025604 4.667984024393 4.452654399279 0.385184664256 0.252339467461 -0.073649448802 + + +MDSTEP: 65 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.866375630422 -0.608800399959 -0.611157125078 + -0.608800399959 1.201589820852 0.199243112703 + -0.611157125078 0.199243112703 0.431055116839 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.018191477749 4.658311555028 3.363980004768 -0.054383803618 -0.201882790965 -0.208822026678 + 1 H 4.574802793478 3.781183425983 4.875315293817 -0.093987170916 -0.390155428032 0.076631441384 + 2 H 4.498722416765 5.542869724414 4.782391109872 -0.427889334329 0.497956162420 0.244698311723 + 3 H 6.091268985257 4.782628281888 4.792786384090 -0.760980991320 -0.277650429746 -0.206218929785 + 4 C 5.028035106053 4.666296385224 4.451891985947 1.337241300184 0.371732486323 0.093711203356 + + +MDSTEP: 66 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.991335111668 -0.756566598272 -0.671051586578 + -0.756566598272 1.720352065082 0.264111910467 + -0.671051586578 0.264111910467 0.467408687355 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.011975488516 4.676312429130 3.364661162007 -0.124741180352 -0.284497673658 -0.247193702478 + 1 H 4.582546899288 3.786565900387 4.887340560229 -0.012310959687 -0.620132868832 0.026011864599 + 2 H 4.469866230439 5.514156871344 4.796590526726 -0.348711551355 0.684307909795 0.264211075434 + 3 H 6.116141677025 4.804635807423 4.774128018706 -1.327176688882 -0.341126167624 -0.242429410711 + 4 C 5.028241186069 4.664896597952 4.451199774879 1.812940380275 0.561448800319 0.199400173155 + + +MDSTEP: 67 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -2.698716874404 -0.723450590586 -0.380076329268 + -0.723450590586 1.610426814638 0.309053236016 + -0.380076329268 0.309053236016 0.272536523856 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 5.004519008919 4.691703608868 3.362972769950 -0.189844039452 -0.351285344166 -0.190116975613 + 1 H 4.590225588855 3.786028964845 4.899697689117 0.131474682913 -0.660190746515 -0.099321171887 + 2 H 4.437463971154 5.491820658006 4.813424444054 -0.102920751482 0.596924639700 0.166844272859 + 3 H 6.128437038693 4.823517075694 4.753013940725 -1.539412470512 -0.361463289436 -0.170123277363 + 4 C 5.029910109063 4.663939854112 4.450663581308 1.700702578532 0.776014740418 0.292717152004 + + +MDSTEP: 68 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -2.887675684337 -0.515898785902 0.193645016573 + -0.515898785902 1.050609145523 0.373211378643 + 0.193645016573 0.373211378643 -0.121798072938 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.995188979037 4.703824695253 3.359447077799 -0.243466121780 -0.401351505325 -0.059324257775 + 1 H 4.599218735082 3.779147805326 4.911184192882 0.313734343499 -0.521651361083 -0.282586602183 + 2 H 4.403854879168 5.475066904482 4.831974212429 0.256423830423 0.331136933873 -0.015304516435 + 3 H 6.126030430723 4.839054019504 4.730123675187 -1.384014017183 -0.324862269282 -0.012438194871 + 4 C 5.032961183524 4.663602193655 4.450359728105 1.057321965041 0.916728201817 0.369653571264 + + +MDSTEP: 69 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -2.436293443185 -0.183787679885 0.902069608497 + -0.183787679885 0.353255752049 0.480509386457 + 0.902069608497 0.480509386457 -0.586512306823 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.983458146872 4.712172444491 3.355327998378 -0.277482734863 -0.432866228811 0.100953011999 + 1 H 4.611285283552 3.767210559755 4.920033727512 0.487463599543 -0.283159863919 -0.474527950093 + 2 H 4.372483185278 5.461381089088 4.850501347571 0.621357994138 0.036955516434 -0.212945279287 + 3 H 6.110315573249 4.851575130158 4.706960503631 -0.851287898057 -0.217816101995 0.209553626255 + 4 C 5.036884983835 4.664001214028 4.450351803531 0.019949039239 0.896886678291 0.376966591126 + + +MDSTEP: 70 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.341234480462 0.211882392840 1.562128899479 + 0.211882392840 -0.208369654887 0.617378994840 + 1.562128899479 0.617378994840 -0.966077239368 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.968984208603 4.716418658774 3.352150997615 -0.284064221544 -0.442455166405 0.242050008068 + 1 H 4.628113801821 3.752474309727 4.924384959171 0.607837446946 -0.041219524675 -0.619891560882 + 2 H 4.346869787283 5.447958954138 4.867106896304 0.892728420613 -0.174565848312 -0.362924868182 + 3 H 6.086320309291 4.862087837240 4.685655439922 0.013567346718 -0.036097384728 0.463555474333 + 4 C 5.040851021688 4.665125831790 4.450647680829 -1.230068992733 0.694337924121 0.277210946663 + + +MDSTEP: 71 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.074896750161 0.573691085137 1.981178159216 + 0.573691085137 -0.476563609787 0.739846032217 + 1.981178159216 0.739846032217 -1.142588347688 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.951686039854 4.716443855189 3.351277477954 -0.258537375265 -0.426204037944 0.324445214979 + 1 H 4.650891626872 3.737244304665 4.922811817112 0.648814329963 0.129070533170 -0.679758811963 + 2 H 4.329659772848 5.432771170073 4.880337319098 1.008342338734 -0.252353713935 -0.426157733467 + 3 H 6.062295941430 4.872323710533 4.668660713594 0.981197177386 0.185811004340 0.682338388327 + 4 C 5.043851917925 4.666817586426 4.451168967505 -2.379816470818 0.363676214368 0.099132942124 + + +MDSTEP: 72 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.148669030867 0.736896808312 1.986043164463 + 0.736896808312 -0.407735849984 0.797567215039 + 1.986043164463 0.797567215039 -1.059987512484 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.931789339899 4.712375989780 3.353514069231 -0.201866606740 -0.381218428986 0.323838458661 + 1 H 4.680052778632 3.723152140488 4.914699815544 0.605312977253 0.186555409767 -0.638332449311 + 2 H 4.322018829502 5.415058340396 4.889563340851 0.936091381515 -0.182462814594 -0.381808232387 + 3 H 6.047534422112 4.884412477773 4.658105580200 1.588863387683 0.352009820217 0.765259404104 + 4 C 5.044954591942 4.668813786656 4.451773643450 -2.928401139710 0.025116013596 -0.068957181068 + + +MDSTEP: 73 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.320413856471 0.545384991647 1.508370967286 + 0.545384991647 -0.047252000536 0.764950857453 + 1.508370967286 0.764950857453 -0.720512352004 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.909819329285 4.704619282537 3.358876026214 -0.121378683519 -0.306967346960 0.234648794258 + 1 H 4.715224701023 3.710756434592 4.900402227629 0.490760311747 0.125906200992 -0.501807171662 + 2 H 4.323316735046 5.395473325205 4.895184736177 0.668459605268 0.028348118138 -0.221143332387 + 3 H 6.047933032415 4.899963787761 4.654828870017 1.445767784022 0.359529614846 0.645949881923 + 4 C 5.043704166043 4.670843728978 4.452326821915 -2.483609017518 -0.206816587015 -0.157648172132 + + +MDSTEP: 74 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.665415269813 0.010991627256 0.669763291866 + 0.010991627256 0.484597562406 0.658699068401 + 0.669763291866 0.658699068401 -0.185841160194 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.886535025373 4.693861925140 3.366527873340 -0.028980770445 -0.206207819028 0.075003452243 + 1 H 4.755347826783 3.699486165337 4.881188466474 0.334219871671 -0.017463057489 -0.297420397768 + 2 H 4.331043506403 5.376028163323 4.898720208390 0.240619487703 0.341003072731 0.042281490515 + 3 H 6.062219934529 4.919073269916 4.657733907224 0.663620557439 0.207505775305 0.366760695026 + 4 C 5.040443273846 4.672720682585 4.452756661702 -1.209479146367 -0.324837971520 -0.186625240016 + + +MDSTEP: 75 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.286650526255 -0.649070854378 -0.261865579505 + -0.649070854378 0.978156235754 0.507545967426 + -0.261865579505 0.507545967426 0.408304794204 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.862819536073 4.681053650393 3.374950244417 0.062295657461 -0.085272913563 -0.111195155290 + 1 H 4.798944017119 3.687974197295 4.858992319465 0.170901198016 -0.167705903925 -0.069991174648 + 2 H 4.341131765941 5.359730114107 4.902684937484 -0.237707782466 0.653820790629 0.347049927589 + 3 H 6.082973631558 4.940300969760 4.664180156564 -0.278499789290 -0.005029461558 0.040005218164 + 4 C 5.036186118237 4.674348136116 4.453038901492 0.283010716279 -0.395812511583 -0.205868815816 + + +MDSTEP: 76 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.125414501135 -1.134995492509 -1.007363170648 + -1.134995492509 1.154711236493 0.301439191648 + -1.007363170648 0.301439191648 0.865518987454 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.839554816821 4.667347017916 3.382357292600 0.142662371657 0.046558421978 -0.263040395531 + 1 H 4.844452064753 3.674780431011 4.835986206829 0.025895340453 -0.232923119107 0.131438014702 + 2 H 4.349000319711 5.349608569909 4.910006570332 -0.586489402848 0.802964289876 0.575076710435 + 3 H 6.101182228106 4.961612292144 4.671050582124 -1.000391310814 -0.182058071487 -0.244964948796 + 4 C 5.032130577644 4.675666729416 4.453156991591 1.418323001551 -0.434541521260 -0.198509380809 + + +MDSTEP: 77 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.707918236446 -1.218603906656 -1.390654655526 + -1.218603906656 0.809655147927 -0.000143097836 + -1.390654655526 -0.000143097836 1.008728823640 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.817523447968 4.654007098985 3.387282525913 0.208636760268 0.178351640238 -0.324517558911 + 1 H 4.890475134981 3.659273366736 4.814107205132 -0.096553496234 -0.153831615434 0.273896436825 + 2 H 4.351284660067 5.347136201133 4.922891786470 -0.652992889793 0.654380532710 0.608835929780 + 3 H 6.109893701827 4.981300630415 4.675609574869 -1.366371523843 -0.278115977996 -0.449643050552 + 4 C 5.029194073432 4.676642921075 4.453115828892 1.907281149603 -0.400784579519 -0.108571757142 + + +MDSTEP: 78 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.953905068374 -0.850453713197 -1.392305759008 + -0.850453713197 -0.010222716640 -0.396476950258 + -1.392305759008 -0.396476950258 0.786652167139 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.797371836463 4.642304714858 3.389120300271 0.261384022225 0.298614242273 -0.270808950653 + 1 H 4.935828100083 3.642203242822 4.794735214793 -0.207103081936 0.058212050889 0.352114069567 + 2 H 4.347313895908 5.350931207697 4.941692863089 -0.439656518350 0.229993563951 0.428385717980 + 3 H 6.105538450362 4.998429237822 4.675878031354 -1.369753223236 -0.278485903667 -0.563684942638 + 4 C 5.027777725333 4.677301679212 4.452986969636 1.755128801297 -0.308333953446 0.053994105744 + + +MDSTEP: 79 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.735508795265 -0.145599738492 -1.113345383106 + -0.145599738492 -1.006559215840 -0.810232939273 + -1.113345383106 -0.810232939273 0.306638480670 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.779620859145 4.633405579571 3.388368808895 0.300949406751 0.396026138190 -0.122264382330 + 1 H 4.979436494690 3.625600307566 4.778638829149 -0.314533074957 0.329990686562 0.381961871101 + 2 H 4.339102195898 5.356953945608 4.964706203570 -0.094910737235 -0.300652473024 0.127388758958 + 3 H 6.088013500682 5.012976868543 4.670737901248 -1.026029877400 -0.173260756248 -0.583869273006 + 4 C 5.027767589301 4.677715597241 4.452900913348 1.134524282840 -0.252103595479 0.196783025277 + + +MDSTEP: 80 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.974659557208 0.720116554749 -0.689851558073 + 0.720116554749 -1.814605119992 -1.135006232780 + -0.689851558073 -1.135006232780 -0.236215774695 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.764666464411 4.628261078352 3.386440117933 0.321764297372 0.460458918104 0.064821539696 + 1 H 5.020251257897 3.612078571882 4.766125002501 -0.414691358295 0.570775073081 0.384923077404 + 2 H 4.329937337653 5.360122485278 4.989060691846 0.218693017165 -0.756474822285 -0.170543267306 + 3 H 6.060551778195 5.025936781665 4.659968097449 -0.361285618424 0.045785594243 -0.513031491842 + 4 C 5.028671198124 4.677928593609 4.452972911333 0.235519662182 -0.320544763143 0.233830142048 + + +MDSTEP: 81 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.188941629385 1.560128670972 -0.254857016815 + 1.560128670972 -2.181664207448 -1.300169409864 + -0.254857016815 -1.300169409864 -0.656752221220 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.752725368648 4.627509463557 3.385123858635 0.313432825398 0.484523070477 0.223238382129 + 1 H 5.057289436337 3.603966685880 4.757242647715 -0.492269036673 0.710674397672 0.377448953026 + 2 H 4.322825485044 5.356047842086 5.011899633503 0.408530991956 -1.034935622483 -0.381174731554 + 3 H 6.029486894058 5.039400395848 4.644221909505 0.508564214344 0.356874672719 -0.377197710503 + 4 C 5.029768974252 4.677884490865 4.453233586375 -0.738258995024 -0.517136518386 0.157685106902 + + 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0.051624857392 -0.533661220652 + -0.251513852216 -0.533661220652 0.323915730677 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.728016345752 4.667360701100 3.403482184851 -0.091363806632 0.187678271614 -0.046484208814 + 1 H 5.158917047567 3.632779613686 4.756801945396 -0.301066392292 -0.070912322708 0.321677636042 + 2 H 4.329367548198 5.242708949017 5.066499715244 -0.304868723978 -0.215561166222 0.115835708762 + 3 H 5.999897017373 5.147175981707 4.554216059647 0.245664734535 0.176035997314 -0.136675024205 + 4 C 5.025247596983 4.672588432163 4.454701367338 0.451634188367 -0.077240779998 -0.254354111785 + + +MDSTEP: 86 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.123517982244 -0.782633036109 -0.401996827333 + -0.782633036109 0.623457254652 -0.109501771886 + -0.401996827333 -0.109501771886 0.898244064699 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.722728876879 4.684522274152 3.410654684674 -0.220443190010 0.053890936228 -0.207637134766 + 1 H 5.174866199818 3.645876223332 4.764913346674 -0.140623512971 -0.403925069791 0.259434886041 + 2 H 4.331111415427 5.199953874796 5.076912742459 -0.636756253024 0.213120927570 0.431546354007 + 3 H 6.012972878320 5.185628223568 4.527624091105 -0.567208474923 -0.266152353073 -0.054587730753 + 4 C 5.023108940626 4.670409998097 4.454776488117 1.565031430928 0.403065559066 -0.428756374528 + + +MDSTEP: 87 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.773643842403 -1.626645689927 -0.334523955306 + -1.626645689927 0.804105070733 0.286437515419 + -0.334523955306 0.286437515419 1.134995546797 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.715307050813 4.702266389656 3.415863351477 -0.315837208228 -0.086893290046 -0.281294471312 + 1 H 5.189527804896 3.655149228668 4.775543859394 0.010561342975 -0.596577499037 0.140065800606 + 2 H 4.326755292293 5.159078975126 5.091504290666 -0.767691368866 0.483372443225 0.578553994694 + 3 H 6.020659122686 5.221675228890 4.500406787649 -1.116068405394 -0.606829382170 0.083923576804 + 4 C 5.022221808282 4.668547655024 4.454506785230 2.189035639514 0.806927728027 -0.521248900792 + + +MDSTEP: 88 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.249745145464 -1.902788316804 0.002743256822 + -1.902788316804 0.549668776194 0.604224230261 + 0.002743256822 0.604224230261 0.833207942459 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.704831234621 4.719238534071 3.418392803692 -0.364249498551 -0.230398626510 -0.233815243153 + 1 H 5.204341246489 3.658733960109 4.787554052824 0.116141650205 -0.573387627885 -0.044226397048 + 2 H 4.315023168920 5.122697889059 5.111693606723 -0.588743453229 0.525587116922 0.439064897137 + 3 H 6.017670504159 5.252028007136 4.473900306218 -1.339956476493 -0.789087360847 0.247534176559 + 4 C 5.023093263855 4.667328271462 4.453816671981 2.176807778068 1.067286498319 -0.408557433495 + + +MDSTEP: 89 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.511010061829 -1.623250279686 0.517632959995 + -1.623250279686 0.034739850143 0.870206281469 + 0.517632959995 0.870206281469 0.044942198515 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.690830180403 4.734055524205 3.418688650690 -0.363322308825 -0.370765462697 -0.079541328528 + 1 H 5.220315017287 3.656832913524 4.799178243015 0.160974040773 -0.351570082101 -0.273060110941 + 2 H 4.297609588511 5.091240548096 5.136156155636 -0.164339881463 0.408326200271 0.062589637846 + 3 H 6.001826144123 5.274911766166 4.449683093281 -1.244240928433 -0.790434845642 0.404813117516 + 4 C 5.025719034518 4.666963816798 4.452795631503 1.610929077949 1.104444190169 -0.114801315892 + + +MDSTEP: 90 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.424800308928 -0.927073956867 1.016398263569 + -0.927073956867 -0.440615292129 1.120265267992 + 1.016398263569 1.120265267992 -0.951592900585 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.673305478179 4.745361637603 3.418222884480 -0.319616738611 -0.497287599980 0.128840116466 + 1 H 5.237878500248 3.651556195123 4.808218832253 0.156962595027 -0.029542240789 -0.501531049519 + 2 H 4.278569828413 5.063605564397 5.161290090719 0.323104199474 0.257329681855 -0.378987252066 + 3 H 5.974008340200 5.290285278567 4.429275695632 -0.838554641911 -0.589165023634 0.529531992344 + 4 C 5.029648537728 4.667486875326 4.451679247544 0.678104586022 0.858665182548 0.222146192774 + + +MDSTEP: 91 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.911426614572 0.015766540018 1.324194764019 + 0.015766540018 -0.615860937314 1.334612561273 + 1.324194764019 1.334612561273 -1.823273728873 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.652670456838 4.751931613524 3.418990772838 -0.244428954624 -0.595042754865 0.325900744183 + 1 H 5.256993406715 3.645982208328 4.812476552116 0.131381385855 0.273898088622 -0.680814333588 + 2 H 4.262576016580 5.038363107392 5.182858752249 0.711615185519 0.155030443505 -0.726932959042 + 3 H 5.938078796503 5.300052910222 4.413889147119 -0.155991706048 -0.175410353506 0.599214278056 + 4 C 5.034134051314 4.668702084894 4.450738582847 -0.442575910702 0.341524576244 0.482632270392 + + +MDSTEP: 92 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.102293228758 0.977048994420 1.361205985382 + 0.977048994420 -0.401567916133 1.458700725217 + 1.361205985382 1.458700725217 -2.319894366952 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.629642109726 4.752815030870 3.422883895204 -0.150384161249 -0.648848492964 0.457106100133 + 1 H 5.277414480608 3.643019468157 4.810220011185 0.111490144661 0.469374496811 -0.776650149961 + 2 H 4.253362768692 5.014544295492 5.197513768788 0.916956379252 0.123699357100 -0.896416583128 + 3 H 5.900565844047 5.308163495967 4.404207437347 0.659964835769 0.382150973208 0.601291848730 + 4 C 5.038274612625 4.670194994916 4.450183814545 -1.538027198433 -0.326376334155 0.614668784225 + + +MDSTEP: 93 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 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3.499038350068 0.141879405979 -0.147087300241 -0.282704483093 + 1 H 5.401922401775 3.682664377375 4.699421813484 0.361135119767 -0.344298316658 -0.108756134316 + 2 H 4.307959032978 4.924336301130 5.180436002258 -0.697203000104 0.483918642398 0.987371780818 + 3 H 5.850962774506 5.438092149912 4.427908303221 -0.502851133407 -0.637867070417 0.085229563480 + 4 C 5.037537505175 4.670315196505 4.452535588787 0.697039607765 0.645334044917 -0.681140726889 + + +MDSTEP: 98 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.176608155693 -1.986774009382 -1.028502036312 + -1.986774009382 -0.571712255802 0.297652065636 + -1.028502036312 0.297652065636 2.087871235785 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.487696132179 4.645670262503 3.515212559056 0.147828142054 0.029267535624 -0.457484763202 + 1 H 5.434937577159 3.689461942977 4.666727378533 0.328452614640 -0.352306244750 0.052930118183 + 2 H 4.316011341835 4.917490565281 5.185468930785 -0.797837870698 0.377182644560 1.177437423644 + 3 H 5.850139466482 5.466202995030 4.440208644741 -0.900666963342 -0.997130679569 -0.081309228700 + 4 C 5.035941414532 4.670171202818 4.452467349949 1.222224077346 0.942986744134 -0.691573549925 + + +MDSTEP: 99 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.763266833595 -1.848842382932 -0.829138667476 + -1.848842382932 -1.136437782268 -0.184414844371 + -0.829138667476 -0.184414844371 1.912201323959 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.467865632083 4.619580077839 3.527020178512 0.182721706809 0.195562304728 -0.492688962655 + 1 H 5.471127429988 3.692891794766 4.634510750020 0.192313685538 -0.163849980129 0.175511186709 + 2 H 4.316430550623 4.914250721897 5.201781713952 -0.511737590072 0.127448722414 0.942467503251 + 3 H 5.840690456214 5.484790102222 4.451741286696 -1.022003068312 -1.092591959833 -0.243422850810 + 4 C 5.035326244868 4.670784989131 4.451843211115 1.158705266039 0.933430912820 -0.381866876496 + + +MDSTEP: 100 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.356945511618 -1.161202503023 -0.411946881087 + -1.161202503023 -1.531210460749 -0.717687665620 + -0.411946881087 -0.717687665620 1.152822398006 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.449773151333 4.595347230666 3.534117279510 0.258564389464 0.344592810748 -0.383310311767 + 1 H 5.509179602290 3.694754815808 4.603955925295 -0.020715339964 0.134461713665 0.271449786601 + 2 H 4.311950256903 4.912229287415 5.227127813945 -0.010408222766 -0.184740487779 0.427053330064 + 3 H 5.821450575200 5.492926714446 4.460949904709 -0.880416530797 -0.916553788856 -0.383266236727 + 4 C 5.035641862441 4.672149242717 4.450911839739 0.652975704063 0.622239752222 0.068073431829 + + +MDSTEP: 101 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.705120632621 -0.137364695547 0.022895192983 + -0.137364695547 -1.526848784537 -1.207650110342 + 0.022895192983 -1.207650110342 0.159065535801 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.434151260636 4.574406946209 3.537546719666 0.356754708226 0.468772153023 -0.183242091094 + 1 H 5.547043340189 3.697905548213 4.575991810044 -0.251912282791 0.423226392807 0.351794309083 + 2 H 4.307369160284 4.908438772108 5.256568756631 0.470783694875 -0.460720046525 -0.127848321820 + 3 H 5.793777303702 5.492291093632 4.466491831923 -0.496699923330 -0.469278227253 -0.487142779801 + 4 C 5.036482213905 4.674013806721 4.450034922140 -0.078926196979 0.037999727948 0.446438883632 + + +MDSTEP: 102 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.666927780944 0.969809489047 0.350425855942 + 0.969809489047 -1.027872982244 -1.567490542722 + 0.350425855942 -1.567490542722 -0.727749923750 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.421945122173 4.557954953508 3.539222008099 0.436825150230 0.556803888793 0.025980467115 + 1 H 5.582493377907 3.705107042120 4.551396778825 -0.440254157645 0.610945190324 0.418184870710 + 2 H 4.307294534309 4.900238661769 5.284784047484 0.790213528388 -0.643279114785 -0.553440247706 + 3 H 5.761351620109 5.487163754716 4.467370642173 0.064326204678 0.200567413454 -0.548688173814 + 4 C 5.037259104962 4.675908775216 4.449516707887 -0.851110725650 -0.725037377787 0.657963083694 + + +MDSTEP: 103 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.316094566218 1.844688288325 0.525003289844 + 1.844688288325 -0.197323054654 -1.750273940266 + 0.525003289844 -1.750273940266 -1.274621328052 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.413923493997 4.546837078283 3.541145403457 0.456903209628 0.595863068489 0.172006068388 + 1 H 5.613718638533 3.718153227198 4.530811833372 -0.540738273790 0.652648543325 0.465150624985 + 2 H 4.314782604006 4.885884731230 5.307693642111 0.906880402545 -0.718290343817 -0.778729153653 + 3 H 5.729551957600 5.483957572607 4.462997996990 0.623637139919 0.906747450377 -0.571899629810 + 4 C 5.037352096140 4.677220753336 4.449527165626 -1.446682478301 -1.436968718374 0.713472090090 + + +MDSTEP: 104 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.871364732216 2.128749701796 0.536400472740 + 2.128749701796 0.558616364798 -1.742161963659 + 0.536400472740 -1.742161963659 -1.353767651154 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.410277929766 4.541426471042 3.544714003820 0.390305113833 0.576704561659 0.211782162450 + 1 H 5.639755172258 3.737439299456 4.514687496774 -0.527431601164 0.540063836576 0.484385289836 + 2 H 4.330945996968 4.864663318888 5.323140701624 0.824114774351 -0.691929260963 -0.780778545096 + 3 H 5.703734605195 5.489430224250 4.453154337212 0.900970204806 1.312031296139 -0.562811874418 + 4 C 5.036283078144 4.677377979152 4.450110675634 -1.587958491825 -1.736870433411 0.647422967229 + + +MDSTEP: 105 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.479294136269 1.635055304856 0.396703568515 + 1.635055304856 0.855822477064 -1.533911297179 + 0.396703568515 -1.533911297179 -0.926166562941 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.410369235595 4.541537376646 3.550307479974 0.235080272177 0.498826268843 0.138045296669 + 1 H 5.660731394843 3.761883894033 4.503206578459 -0.393744125518 0.293038686050 0.467185394764 + 2 H 4.354987715533 4.836831067885 5.331108330097 0.556299432203 -0.577134150852 -0.549665975029 + 3 H 5.686552052517 5.507455693816 4.437929742728 0.725116503285 1.158502355441 -0.509236490215 + 4 C 5.033939189063 4.676140118328 4.451213886578 -1.122752082148 -1.373233159482 0.453671773811 + + +MDSTEP: 106 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.097618465884 0.565255214774 0.146121951212 + 0.565255214774 0.640447240450 -1.127815466162 + 0.146121951212 -1.127815466162 -0.070409797980 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.412709942139 4.546421428781 3.557218330169 0.018304895841 0.372850247482 -0.018137826501 + 1 H 5.677926542939 3.789116956273 4.496203431016 -0.161017910937 -0.036062374971 0.406594397865 + 2 H 4.384337273696 4.803494029393 5.333811180088 0.138980704526 -0.396724514736 -0.102427038044 + 3 H 5.676319023138 5.536555257635 4.417842026034 0.225643452527 0.542333852967 -0.386244629757 + 4 C 5.030695092270 4.673800178543 4.452680745967 -0.221911141957 -0.482397210741 0.100215096438 + + +MDSTEP: 107 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.324229593955 -0.608095902952 -0.135605628353 + -0.608095902952 0.135241803474 -0.584680295223 + -0.135605628353 -0.584680295223 0.950027656418 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.415223501284 4.554867901129 3.563948931308 -0.207783895225 0.217177766925 -0.190624602064 + 1 H 5.693564466946 3.815978521649 4.493097101440 0.108373316058 -0.357769602794 0.301050904465 + 2 H 4.414987966211 4.766393822018 5.335531452413 -0.331900027324 -0.192301527881 0.455065519091 + 3 H 5.668254740602 5.570815197904 4.394078522921 -0.310501122534 -0.196502936113 -0.192308395053 + 4 C 5.027275958525 4.671075156662 4.454226650289 0.741811729024 0.529396299863 -0.373183426439 + + +MDSTEP: 108 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.659152859373 -1.448982515897 -0.316196513746 + -1.448982515897 -0.431982228440 -0.015837216338 + -0.316196513746 -0.015837216338 1.676156237020 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.415745971110 4.565379497964 3.568846486420 -0.381283937177 0.050604906586 -0.297480863281 + 1 H 5.710216417509 3.839379238831 4.492874819553 0.315659508774 -0.564020324488 0.158118167763 + 2 H 4.442419785612 4.727507785750 5.341601962924 -0.684917286991 -0.013409540072 0.881541980103 + 3 H 5.657232140165 5.603146135054 4.368509877584 -0.686844794308 -0.781564122348 0.041443970296 + 4 C 5.024457281716 4.668779064021 4.455470733927 1.437386509701 1.308389080322 -0.783623254882 + + +MDSTEP: 109 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.705548243801 -1.738628508059 -0.276055698638 + -1.738628508059 -0.920988482852 0.498657656361 + -0.276055698638 0.498657656361 1.648731784806 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.412621273695 4.576355142315 3.570889999271 -0.455005475223 -0.113593320009 -0.277536587406 + 1 H 5.729855491378 3.857342026822 4.494165025853 0.368060977651 -0.578426569251 -0.004949121062 + 2 H 4.463249926056 4.688567065808 5.356091086632 -0.760435555171 0.120973430429 0.906059891586 + 3 H 5.639662162219 5.627941903156 4.343385918075 -0.845951806353 -1.098713627766 0.273695360778 + 4 C 5.022797603510 4.667537446341 4.456083517073 1.693331859096 1.669760086596 -0.897269543895 + + +MDSTEP: 110 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.417667427729 -1.481852378119 -0.039893090669 + -1.481852378119 -1.210046105709 0.948109958913 + -0.039893090669 0.948109958913 0.760824182350 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.405153149329 4.586220138673 3.570275345844 -0.417190904994 -0.267904689147 -0.123545697288 + 1 H 5.752969748778 3.869734151893 4.495405025953 0.238373228793 -0.405377834594 -0.165523242630 + 2 H 4.476762756738 4.650870120452 5.379210853262 -0.554120071413 0.236830410883 0.472741926971 + 3 H 5.614043141809 5.642177131006 4.320935033605 -0.798287193577 -1.123965641916 0.469504311608 + 4 C 5.022500495862 4.667638548160 4.455974892371 1.531224941191 1.560417754774 -0.653177298661 + + +MDSTEP: 111 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.044720034605 -0.816650595435 0.223728219913 + -0.816650595435 -1.157922157528 1.327837680900 + 0.223728219913 1.327837680900 -0.628240368715 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.393715598974 4.593499088201 3.568481164975 -0.293766150656 -0.406120803310 0.114799364254 + 1 H 5.778304444066 3.878219623338 4.495059514968 -0.015410414885 -0.126524585892 -0.302663395164 + 2 H 4.484944148097 4.615532448366 5.406791576260 -0.217485253829 0.361217102697 -0.194966590826 + 3 H 5.580857309334 5.645631450074 4.303029247386 -0.569002188128 -0.852821234396 0.601730598500 + 4 C 5.023432731878 4.668991411066 4.455342458825 1.095664007498 1.024249520901 -0.218899976764 + + +MDSTEP: 112 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.465071653778 0.066525941964 0.357213132444 + 0.066525941964 -0.661004167020 1.588034674071 + 0.357213132444 1.588034674071 -1.974834209737 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.379502255779 4.596875664728 3.567789338633 -0.131291287342 -0.519400315172 0.359829084211 + 1 H 5.803420586199 3.885471845853 4.491821970988 -0.290791506465 0.153392277465 -0.402486264631 + 2 H 4.491023699197 4.583746851849 5.432431143503 0.087423055758 0.487200345725 -0.808799493200 + 3 H 5.542326009605 5.640924371616 4.290925455819 -0.194967359233 -0.295757225871 0.650650390839 + 4 C 5.025241336481 4.671162167680 4.454536192664 0.529627097283 0.174564917853 0.200806282781 + + +MDSTEP: 113 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.711941012819 0.937513786385 0.316352439807 + 0.937513786385 0.219539565573 1.675670297742 + 0.316352439807 1.675670297742 -2.862801938678 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.364077766694 4.595277832947 3.570538614771 0.024740599070 -0.596502677255 0.541978077578 + 1 H 5.825680446955 3.894167811413 4.484747703097 -0.495470036308 0.355825612047 -0.459651870413 + 2 H 4.497920109040 4.556715142983 5.450262087775 0.276629366315 0.586963535332 -1.193166294416 + 3 H 5.502049657613 5.633405117745 4.285077257729 0.242979967934 0.455692261783 0.615397229426 + 4 C 5.027469223829 4.673466285215 4.453893476889 -0.048879897011 -0.801978731907 0.495442857825 + + +MDSTEP: 114 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.762346948295 1.524069607679 0.149694404086 + 1.524069607679 1.148624970983 1.602578914806 + 0.149694404086 1.602578914806 -3.091458090161 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.348939390547 4.587984648739 3.578458468573 0.141811053334 -0.627254287072 0.619050633681 + 1 H 5.843133637400 3.906236229257 4.473303540564 -0.572363363509 0.440805093822 -0.475803391374 + 2 H 4.507437925413 4.535379834210 5.456633067560 0.328289038613 0.633139847005 -1.283588120197 + 3 H 5.464225072531 5.630264920574 4.285128960370 0.596120137742 1.142108044944 0.532895369374 + 4 C 5.029650730077 4.675119730218 4.453650216215 -0.493856866180 -1.588798698699 0.607445508516 + + +MDSTEP: 115 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 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10.000000000000 +VIRIAL (KBAR) + -0.294429440384 1.157484758380 -0.332932880117 + 1.157484758380 1.312540979233 1.239680834026 + -0.332932880117 1.239680834026 -1.508853511762 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.323432517332 4.555703895269 3.611540841468 0.192144347227 -0.536570373136 0.420231789483 + 1 H 5.862183536078 3.942472813638 4.437078890707 -0.283608450843 0.243500292297 -0.411909096686 + 2 H 4.534975538709 4.510786628683 5.434664329462 0.035310153587 0.495043974160 -0.535984247001 + 3 H 5.407084982466 5.659128488653 4.299854341445 0.551866414796 1.031719059006 0.441174262381 + 4 C 5.032677201927 4.674429305321 4.454521883081 -0.495712464766 -1.233692952328 0.086487291823 + + +MDSTEP: 117 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.232654064540 0.435241765889 -0.608089630604 + 0.435241765889 0.416032364619 0.977230430880 + -0.608089630604 0.977230430880 0.036268082872 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.313535177749 4.531623017770 3.634764515450 0.120193284331 -0.427879238001 0.179023428142 + 1 H 5.866572621010 3.964727715191 4.412939759265 0.022811476242 0.023978936811 -0.348347289615 + 2 H 4.550176555405 4.506170967945 5.413543498079 -0.253994023699 0.310255756757 0.224514775590 + 3 H 5.387307642554 5.689996340156 4.313619484746 0.257931628654 0.264484035089 0.418562821171 + 4 C 5.033523601135 4.672379211687 4.455216080809 -0.146942365528 -0.170839490656 -0.473753735289 + + +MDSTEP: 118 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.798914295068 -0.254201704888 -0.819152626365 + -0.254201704888 -0.647640520363 0.641031552197 + -0.819152626365 0.641031552197 1.586065071938 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.304822230057 4.503541541445 3.659614203170 0.009228919201 -0.295017477456 -0.094434458260 + 1 H 5.871163694430 3.987130775307 4.385560132153 0.323427202152 -0.181201295797 -0.268949865377 + 2 H 4.562895484150 4.504536447404 5.394644626480 -0.515175051424 0.092080528535 1.001221816898 + 3 H 5.370066658354 5.723278937619 4.331333734865 -0.020478431711 -0.532476595829 0.348028507375 + 4 C 5.034249086661 4.670199576550 4.455527844119 0.202997361781 0.916614840547 -0.985866000636 + + +MDSTEP: 119 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.111906300070 -0.702846328116 -0.805365576499 + -0.702846328116 -1.540183065627 0.273741248889 + -0.805365576499 0.273741248889 2.547297397898 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.296232510092 4.472754874078 3.683461776221 -0.091947442582 -0.149125269343 -0.326402522714 + 1 H 5.878825889248 4.007712711147 4.355721505035 0.498651590654 -0.286343632833 -0.167450451864 + 2 H 4.570641917175 4.503788121775 5.385386175648 -0.586117333897 -0.092393079125 1.445410987512 + 3 H 5.352699439381 5.751341001121 4.352301298495 -0.206712891106 -1.102847817525 0.216739423750 + 4 C 5.035134407026 4.668763616650 4.455047927116 0.386126076931 1.630709798825 -1.168297436684 + + +MDSTEP: 120 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.930099071985 -0.848003324327 -0.468343731083 + -0.848003324327 -2.081908055510 -0.076952096126 + -0.468343731083 -0.076952096126 2.510830489699 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.286802083236 4.440678266772 3.704087778834 -0.125077339955 0.007792091564 -0.446778283844 + 1 H 5.891217295383 4.025469933952 4.324413775425 0.469683628529 -0.246761469644 -0.034859908291 + 2 H 4.572756499092 4.502160610136 5.389973341527 -0.371629240927 -0.192269803737 1.315886394130 + 3 H 5.333433689988 5.768747223742 4.375247443307 -0.288690779891 -1.351858787298 0.042520013876 + 4 C 5.036325390348 4.668641135294 4.453633572715 0.315713732243 1.783097969115 -0.876768215871 + + +MDSTEP: 121 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.261344939106 -0.733901206299 0.095430548698 + -0.733901206299 -2.159326065617 -0.405532735297 + 0.095430548698 -0.405532735297 1.579637866204 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.276220948279 4.408824878958 3.720351475660 -0.056427340542 0.178027467230 -0.426888293935 + 1 H 5.908036576068 4.040788269473 4.292918382603 0.251382071911 -0.088043361867 0.126463353111 + 2 H 4.571312306110 4.498704520784 5.407105608767 0.045478191935 -0.213274572070 0.719090972965 + 3 H 5.311500392756 5.773162787954 4.398493193732 -0.278156047918 -1.261735638651 -0.146716228190 + 4 C 5.037763896530 4.669948394416 4.451523040472 0.037723124613 1.385026105357 -0.271949803952 + + +MDSTEP: 122 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.645255419903 -0.459937823224 0.672754754373 + -0.459937823224 -1.692122168515 -0.714549274223 + 0.672754754373 -0.714549274223 0.246712544823 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.265153037110 4.378827960731 3.732459112143 0.096290620341 0.355124583081 -0.298393342183 + 1 H 5.927173476878 4.055190626351 4.262785343578 -0.060602029186 0.115363181377 0.295953356735 + 2 H 4.570309457611 4.493228985626 5.431019839469 0.480828889038 -0.197782385874 -0.013221881530 + 3 H 5.287018966192 5.765509061376 4.420223761815 -0.192188044883 -0.836947068166 -0.323159040788 + 4 C 5.039225562451 4.672359186561 4.449204942935 -0.324329435310 0.564241689582 0.338820907766 + + +MDSTEP: 123 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.471169680812 -0.142137424346 1.101028437554 + -0.142137424346 -0.710535586746 -0.972137792829 + 1.101028437554 -0.972137792829 -0.981498467361 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.255062082886 4.352377719802 3.741654897072 0.272256427040 0.516888792772 -0.131953480377 + 1 H 5.945632096775 4.070619313598 4.235634782693 -0.351134483311 0.287915863666 0.442822739960 + 2 H 4.573902313664 4.485893749851 5.454683235877 0.798569605065 -0.180869821407 -0.610206634797 + 3 H 5.260830278238 5.749904870667 4.438755899744 -0.057636325670 -0.126139940045 -0.462564279304 + 4 C 5.040419733271 4.675209533606 4.447170414671 -0.662055223123 -0.497794894985 0.761901654519 + + +MDSTEP: 124 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.972263296899 0.104796240015 1.319869112720 + 0.104796240015 0.519620256210 -1.131441374800 + 1.319869112720 -1.131441374800 -1.784997656465 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.247625000047 4.331005653781 3.749541001178 0.401648337751 0.632058825942 0.002073713907 + 1 H 5.960638325477 4.088712411794 4.212859183141 -0.534266113302 0.382480553593 0.538714453509 + 2 H 4.585098667128 4.476871887617 5.472392828557 0.953119239765 -0.177202632055 -0.956701595108 + 3 H 5.234233986558 5.733181520006 4.452771549433 0.077058242672 0.695682492861 -0.549713838872 + 4 C 5.041076972130 4.677645534785 4.445757389451 -0.897559706885 -1.533019240340 0.965627266563 + + +MDSTEP: 125 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -2.019285825257 0.188323151277 1.327547252697 + 0.188323151277 1.479242892977 -1.176432862001 + 1.327547252697 -1.176432862001 -2.016004088845 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.244062966492 4.315785064933 3.757403297082 0.433845045238 0.672726251964 0.057953600655 + 1 H 5.970461753264 4.110356435304 4.195351803466 -0.564429766837 0.381823603805 0.563891019144 + 2 H 4.605331102863 4.466208422392 5.480872320673 0.949629751553 -0.190473273863 -1.030033301383 + 3 H 5.208520306089 5.723191262362 4.461462419117 0.149465875819 1.288159415785 -0.585671888116 + 4 C 5.041011494137 4.678839883704 4.445125792427 -0.968510905773 -2.152235997692 0.993860569700 + + +MDSTEP: 126 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.584669933972 0.090568916202 1.141962966397 + 0.090568916202 1.671760262157 -1.129983867189 + 1.141962966397 -1.129983867189 -1.632491731540 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.244661806124 4.307069453602 3.765775777108 0.348290522326 0.624043508135 0.019461716850 + 1 H 5.974843511858 4.135526806173 4.183323001143 -0.429942538310 0.290976974798 0.507831215940 + 2 H 4.634517750934 4.453785101913 5.479472959790 0.806803100448 -0.222776448221 -0.831888971129 + 3 H 5.184374110421 5.725552134851 4.464515045459 0.127571787925 1.321777862037 -0.581672503071 + 4 C 5.040170426774 4.678303376623 4.445293909104 -0.852722872389 -2.014021896749 0.886268541410 + + +MDSTEP: 127 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.748020065374 -0.100375998304 0.801040540732 + -0.100375998304 1.037471100879 -1.020250316373 + 0.801040540732 -1.020250316373 -0.686077857175 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.248582209738 4.304358142612 3.774288753798 0.157762294214 0.490342082786 -0.100876648913 + 1 H 5.975097311559 4.163338716801 4.176207050162 -0.153981942175 0.135298804803 0.371555105060 + 2 H 4.671248323413 4.439302340344 5.470139903915 0.550529651091 -0.276572247897 -0.376996805698 + 3 H 5.161576327916 5.740518011511 4.461998478371 0.044566599823 0.784435503028 -0.538368751723 + 4 C 5.038650705772 4.676156133955 4.446171196201 -0.598876602953 -1.133504142720 0.644687101275 + + +MDSTEP: 128 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.273658595700 -0.252233658884 0.382581975455 + -0.252233658884 -0.021750856616 -0.860794455169 + 0.382581975455 -0.860794455169 0.611075336766 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.253987034620 4.306342362819 3.781792053101 -0.088841639252 0.297168837953 -0.260864066172 + 1 H 5.973879856752 4.192289438870 4.172676913451 0.192992932367 -0.038601613881 0.174498137135 + 2 H 4.713032394852 4.422259031349 5.457259405405 0.230727995360 -0.346584763458 0.257318199328 + 3 H 5.139329138962 5.762889678554 4.454356637932 -0.036098121205 -0.008151975555 -0.444559549271 + 4 C 5.036659527872 4.673112553045 4.447560169537 -0.298781167271 0.096169514941 0.273607278979 + + +MDSTEP: 129 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.143895621780 -0.281557429411 0.004067681595 + -0.281557429411 -1.028643806598 -0.648336948215 + 0.004067681595 -0.648336948215 1.813936002171 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.258512877765 4.311151507488 3.786762458364 -0.311028410146 0.086598913110 -0.392967239947 + 1 H 5.974511407557 4.220705488100 4.170832539278 0.490775633828 -0.171315017198 -0.040987858319 + 2 H 4.756778709375 4.402005621590 5.446908834508 -0.067522953835 -0.400584042457 0.861484951692 + 3 H 5.116865160602 5.785055076623 4.442515594423 -0.076167940488 -0.712316886268 -0.298805287209 + 4 C 5.034440439782 4.670163487294 4.449160345056 -0.036056329359 1.197617032814 -0.128724566217 + + +MDSTEP: 130 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.533375873444 -0.182422313841 -0.238252941288 + -0.182422313841 -1.701808376573 -0.350302309578 + -0.238252941288 -0.350302309578 2.353014886680 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.260043186853 4.316757951899 3.787952698011 -0.422170237683 -0.096596023696 -0.426473609702 + 1 H 5.979822596327 4.247314667664 4.168608183650 0.608068754927 -0.215788354203 -0.219646303394 + 2 H 4.799615839076 4.378052049558 5.444842051772 -0.260104240016 -0.371643591416 1.128993494037 + 3 H 5.093810297144 5.800288673977 4.427894737471 -0.072231342280 -1.142640335581 -0.117828178462 + 4 C 5.032205905709 4.668191496079 4.450647733042 0.146437065053 1.826668304896 -0.365045402480 + + +MDSTEP: 131 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.296529480090 0.003476125521 -0.354431998184 + 0.003476125521 -1.933327172365 0.067288330508 + -0.354431998184 0.067288330508 1.905494611427 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.257535603743 4.321407252549 3.785066134646 -0.373429020392 -0.223819152597 -0.324929628495 + 1 H 5.990902196385 4.271696586819 4.164302099467 0.478723381545 -0.166188493574 -0.319501156049 + 2 H 4.839700234736 4.350703854543 5.453560837257 -0.333467827813 -0.203876988792 0.883232848103 + 3 H 5.070212024004 5.804523222384 4.412242063658 -0.038077846101 -1.243293210623 0.072948306499 + 4 C 5.030102774603 4.667694833816 4.451833374022 0.266251312761 1.837177845585 -0.311750370058 + + +MDSTEP: 132 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.548069400650 0.219649332976 -0.442351837135 + 0.219649332976 -1.676159219225 0.566431964643 + -0.442351837135 0.566431964643 0.678059956645 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.251481759718 4.323890687850 3.779098507816 -0.183922357113 -0.292929662080 -0.110515482223 + 1 H 6.006476372716 4.294332981837 4.156976057376 0.150589815754 -0.061092993242 -0.334178236140 + 2 H 4.876340129921 4.321590022699 5.470648930989 -0.348747597532 0.080699634565 0.260155091684 + 3 H 5.046405320767 5.796868290449 4.397388070099 0.007977629427 -1.011166733182 0.248743993118 + 4 C 5.028226642010 4.668672529480 4.452761604272 0.374102509464 1.284489753939 -0.064205366439 + + +MDSTEP: 133 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.420034713086 0.404762298887 -0.571413212494 + 0.404762298887 -0.927374140866 1.032085444728 + -0.571413212494 1.032085444728 -0.777862717820 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.243714691543 4.323562842543 3.772117320909 0.072403413961 -0.321161504737 0.149084783685 + 1 H 6.023380900992 4.316232273459 4.146512124759 -0.247893165541 0.045585548426 -0.289691829676 + 2 H 4.909403426577 4.293444486537 5.490102234408 -0.366839386876 0.392501244858 -0.429353940476 + 3 H 5.022837014621 5.779619698676 4.385008188827 0.046458990683 -0.473263998784 0.388914521837 + 4 C 5.026662819344 4.670671968537 4.453632101437 0.495870147774 0.356338710236 0.181046464630 + + +MDSTEP: 134 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.288421140528 0.503181446395 -0.728463634140 + 0.503181446395 0.173966263680 1.352259764485 + -0.728463634140 1.352259764485 -1.952270018861 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.236693094055 4.320174031887 3.766607449384 0.309529674078 -0.329348545961 0.378353965807 + 1 H 6.037801554200 4.338411639697 4.133359003948 -0.585172503660 0.115584169467 -0.222948631194 + 2 H 4.938734155490 4.269241538605 5.505322857417 -0.404544413052 0.642979271078 -0.943179359850 + 3 H 4.999878359270 5.757978918724 4.376425295034 0.059161982559 0.269016519036 0.481224970054 + 4 C 5.025507007661 4.672942542865 4.454641382471 0.621025260075 -0.698231413620 0.306549055184 + + +MDSTEP: 135 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.818531194207 0.492164427168 -0.859529814614 + 0.492164427168 1.258688820112 1.481752338469 + -0.859529814614 1.481752338469 -2.551584244249 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.232674225709 4.313668495571 3.764745821178 0.463656580142 -0.331645336715 0.523509584963 + 1 H 6.046537223237 4.361533544098 4.118174311085 -0.775233972631 0.135119532395 -0.164662346944 + 2 H 4.963995179978 4.251345402957 5.511438255696 -0.449563523553 0.779361979204 -1.175599777272 + 3 H 4.977649415990 5.739059832097 4.372493918933 0.039037692563 0.976450533078 0.530470708302 + 4 C 5.024856643551 4.674637833875 4.455888776084 0.722103223479 -1.559286707962 0.286281830951 + + +MDSTEP: 136 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.889392905791 0.405808432472 -0.921602626370 + 0.405808432472 1.833362128654 1.435542370952 + -0.921602626370 1.435542370952 -2.463264655667 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.233106363512 4.304046510715 3.767890582147 0.502119941431 -0.334641260145 0.559669342730 + 1 H 6.047816348148 4.385778330512 4.101528039953 -0.781621986733 0.107661788187 -0.134527862897 + 2 H 4.984787257548 4.241010884381 5.506297365122 -0.483159569387 0.775854991401 -1.097794807479 + 3 H 4.955952232061 5.729589455763 4.373650169423 0.003581795173 1.317477793585 0.557828581313 + 4 C 5.024788982801 4.675072767272 4.457356389693 0.759079819516 -1.866353313028 0.114824746332 + + +MDSTEP: 137 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.495707508908 0.319322231855 -0.898636777501 + 0.319322231855 1.622683242087 1.232852351475 + -0.898636777501 1.232852351475 -1.688977845720 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.238324874262 4.291300106952 3.776351610313 0.417946759377 -0.340594753720 0.485414542634 + 1 H 6.041631099508 4.410879920941 4.083715391223 -0.606634663030 0.045929109005 -0.141488687832 + 2 H 5.000824893260 4.238149268893 5.490721374221 -0.488614276195 0.621249630914 -0.706834193591 + 3 H 4.934441451132 5.732752117144 4.380119081652 -0.012568017212 1.101838752514 0.576125896841 + 4 C 5.025329482566 4.674010528935 4.458905629396 0.689870197061 -1.428422738712 -0.213217558052 + + +MDSTEP: 138 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.741838433610 0.292725233418 -0.792778622384 + 0.292725233418 0.806096390242 0.873893688526 + -0.792778622384 0.873893688526 -0.356858164567 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.247494199419 4.275392627950 3.789384678789 0.226817776684 -0.349099970686 0.319278338007 + 1 H 6.029701811729 4.436246631244 4.064675848862 -0.289663405104 -0.031617283245 -0.181445962939 + 2 H 5.012091125494 4.241233453809 5.468510263899 -0.452857318273 0.327719599321 -0.039910776189 + 3 H 4.912959033315 5.746403383431 4.392039055995 0.008761639078 0.464950107064 0.569609288156 + 4 C 5.026418571441 4.671812007706 4.460273488742 0.506941307614 -0.411952452455 -0.667530887035 + + +MDSTEP: 139 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.164320229821 0.332487599995 -0.615290439734 + 0.332487599995 -0.180382100201 0.403229204500 + -0.615290439734 0.403229204500 1.186961113199 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.258763761530 4.256265030653 3.805373259921 -0.028416295488 -0.354347749058 0.102257624605 + 1 H 6.015091878604 4.461136488326 4.044037059704 0.086969775139 -0.103391100968 -0.231698080360 + 2 H 5.018959765944 4.247422408835 5.446071906845 -0.369151835432 -0.038372735953 0.750277376035 + 3 H 4.891708614667 5.764395437161 4.409310111021 0.053112109105 -0.269778277753 0.513388698711 + 4 C 5.027905992457 4.669298867432 4.461097472933 0.257486246676 0.765889863732 -1.134225618991 + + +MDSTEP: 140 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.945061393732 0.396756019981 -0.383175559820 + 0.396756019981 -0.998704007190 -0.033980327550 + -0.383175559820 -0.033980327550 2.351165668606 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.269683010891 4.233892106990 3.822224739823 -0.275136544522 -0.339088847928 -0.102082576986 + 1 H 6.001414254147 4.484865096535 4.021333441372 0.406320511490 -0.150222753601 -0.250328378532 + 2 H 5.022259017060 4.253201820703 5.430947740387 -0.240731669994 -0.339052204400 1.345670504213 + 3 H 4.871114269759 5.779687712836 4.431356529199 0.092442756609 -0.842413041744 0.401190965291 + 4 C 5.029589081270 4.667416536786 4.461007658262 0.017104946418 1.670776847674 -1.394450513986 + + +MDSTEP: 141 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.344354216075 0.412931266263 -0.114803664526 + 0.412931266263 -1.513057625816 -0.271294533902 + -0.114803664526 -0.271294533902 2.553873127609 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.277899959670 4.208445136844 3.837982010473 -0.427510096990 -0.274088074285 -0.224061461347 + 1 H 5.991709860951 4.506991141446 3.996404713894 0.558569573036 -0.162824520536 -0.192177573676 + 2 H 5.023238633770 4.255706099882 5.428766398374 -0.080854345732 -0.431728315448 1.411184864532 + 3 H 4.851548973305 5.786835882297 4.457071641735 0.105191937766 -1.136081686423 0.247754438457 + 4 C 5.031273819751 4.666885131657 4.459802228436 -0.155397068080 2.004722596691 -1.242700267965 + + +MDSTEP: 142 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.249589200598 0.302643531411 0.170614034724 + 0.302643531411 -1.675756964963 -0.275327121138 + 0.170614034724 -0.275327121138 1.669776865912 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.281980153616 4.180568223803 3.851488322693 -0.427451051885 -0.133623445370 -0.223046136873 + 1 H 5.987402941257 4.527404182653 3.969823500423 0.499552831715 -0.145308753447 -0.038530058940 + 2 H 5.023440028629 4.254074728037 5.440059761496 0.090505493167 -0.298201706572 0.902980193826 + 3 H 4.833128491733 5.783097155993 4.484963604690 0.079132570790 -1.124245565512 0.078699676837 + 4 C 5.032821977866 4.667962287506 4.457610778959 -0.241739843786 1.701379470901 -0.720103674850 + + +MDSTEP: 143 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.753087945498 0.023830526601 0.446805545024 + 0.023830526601 -1.448051712372 -0.154880558050 + 0.446805545024 -0.154880558050 0.137351267699 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.281953872866 4.151621615306 3.862768334223 -0.282772885096 0.079054154927 -0.115736917063 + 1 H 5.987891782017 4.546281587377 3.943069967710 0.275314337664 -0.110355850106 0.184653242185 + 2 H 5.024503079190 4.249611437670 5.459881774327 0.250667339426 -0.058084576558 0.116737598627 + 3 H 4.815597909085 5.768664153839 4.513401354790 0.007146894621 -0.819218414826 -0.077088348515 + 4 C 5.034165276105 4.670393363298 4.454859027778 -0.250355686617 0.908604686564 -0.108565575234 + + +MDSTEP: 144 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.094033857034 -0.395476123288 0.680563028799 + -0.395476123288 -0.852718004128 -0.022958643096 + 0.680563028799 -0.022958643096 -1.413509369963 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.279231277821 4.123646514844 3.872859867961 -0.062897955780 0.322209714974 0.034404047213 + 1 H 5.991002334632 4.563964702918 3.918278442262 -0.011632119948 -0.070393726721 0.418936928839 + 2 H 5.027948491231 4.244627814531 5.480667950268 0.381087558851 0.154741777791 -0.603062859648 + 3 H 4.798267291991 5.746527637028 4.540890168837 -0.111103498847 -0.275115370550 -0.193996546600 + 4 C 5.035298100873 4.673533365119 4.452041076216 -0.195453984276 -0.131442395494 0.343718430195 + + +MDSTEP: 145 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.471149610269 -0.852536091342 0.842927714247 + -0.852536091342 -0.065937530410 0.069960550177 + 0.842927714247 0.069960550177 -2.517780050323 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.275929935522 4.098959358796 3.883201651595 0.144570085297 0.534368022895 0.157047240108 + 1 H 5.993977995421 4.580840293127 3.897672618664 -0.258696625110 -0.032611588359 0.602642708906 + 2 H 5.035001033703 4.241158080951 5.495543650341 0.473289612906 0.272811560609 -1.069052884404 + 3 H 4.780010896866 5.721938528182 4.566317306786 -0.255655695195 0.367646541378 -0.261524275871 + 4 C 5.036265775347 4.676543970576 4.449519918144 -0.103507377898 -1.142214536523 0.570887211260 + + +MDSTEP: 146 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.770773072569 -1.189245293903 0.923377607148 + -1.189245293903 0.584586020770 0.088916697712 + 0.923377607148 0.088916697712 -2.953443861521 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.274032755638 4.079559684140 3.894960191877 0.272998070925 0.661214400981 0.205241472777 + 1 H 5.994463878154 4.597273370431 3.882973429868 -0.396345078430 0.000442494464 0.691108123518 + 2 H 5.046511233443 4.240316558301 5.500110340808 0.528150976670 0.283436242960 -1.231592817013 + 3 H 4.759459257066 5.701046507859 4.589052659418 -0.371109482716 0.866975856217 -0.298447326627 + 4 C 5.037143074191 4.678617054793 4.447475264876 -0.033694486449 -1.812068994622 0.633690547346 + + +MDSTEP: 147 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.746578315497 -1.246619053162 0.935836315829 + -1.246619053162 0.800248644966 -0.019710454658 + 0.935836315829 -0.019710454658 -2.672123983697 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.274753266367 4.066614656847 3.908584775896 0.288649623821 0.670302992550 0.161074760114 + 1 H 5.991166876409 4.613583599606 3.874977577271 -0.392111978593 0.029152502597 0.660801394882 + 2 H 5.062968320665 4.242184090858 5.492898553367 0.551656777086 0.194431570563 -1.095065954386 + 3 H 4.735528023481 5.688582597920 4.608766534962 -0.382272414917 0.988909264464 -0.345608653352 + 4 C 5.037986624772 4.679223967774 4.445953544137 -0.065922007397 -1.882796330175 0.618798452743 + + +MDSTEP: 148 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.430533586802 -0.956768326659 0.908411688718 + -0.956768326659 0.552040713244 -0.283547147265 + 0.908411688718 -0.283547147265 -1.738474026663 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.278220773639 4.060159588587 3.923641972905 0.187685970201 0.554626100218 0.030414015159 + 1 H 5.984155839535 4.630048107442 3.873343541447 -0.246860432183 0.056469012727 0.508630078685 + 2 H 5.084560989942 4.245891489787 5.475299301288 0.552381638388 0.018834739451 -0.680148239206 + 3 H 4.708133087332 5.685643115377 4.625035282503 -0.252319946588 0.694337087380 -0.424634124180 + 4 C 5.038771018015 4.678319423660 4.444938606760 -0.240887229817 -1.324266939777 0.565738269542 + + +MDSTEP: 149 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.078965547403 -0.398096092119 0.866887233701 + -0.398096092119 0.086872204558 -0.647184518832 + 0.866887233701 -0.647184518832 -0.345742409829 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.283452160312 4.059041789245 3.938876626027 -0.003979215464 0.334626495938 -0.159657602011 + 1 H 5.974843119378 4.646928014251 3.876572103779 0.001562748369 0.086972737452 0.256538002203 + 2 H 5.111259822196 4.249750781099 5.451345625385 0.540071500003 -0.216608916366 -0.050977032839 + 3 H 4.678536807807 5.689346924268 4.637133013057 -0.020201668476 0.169877380241 -0.510081673752 + 4 C 5.039356747490 4.676361737621 4.444384058195 -0.517453364433 -0.374867697265 0.464178306399 + + +MDSTEP: 150 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.612261730767 0.247708646717 0.822234906572 + 0.247708646717 -0.317921520123 -0.973711338953 + 0.822234906572 -0.973711338953 1.118947451795 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.288606557528 4.061123407735 3.952475048562 -0.225376179085 0.061317766937 -0.360210156386 + 1 H 5.965614804386 4.664511335504 3.882222976396 0.271750299575 0.122951025710 -0.041379502618 + 2 H 5.142909642940 4.251515637232 5.427084591144 0.517345696160 -0.447944419806 0.620883280854 + 3 H 4.648968762646 5.694643080902 4.644276199587 0.232923196084 -0.340838540686 -0.555168779434 + 4 C 5.039523948100 4.674118626869 4.444205165687 -0.796643012735 0.604514167845 0.335875157584 + + +MDSTEP: 151 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.935613963266 0.786066120534 0.749576242548 + 0.786066120534 -0.542917029748 -1.093950540265 + 0.749576242548 -1.093950540265 2.116068208891 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.291573138946 4.063774167969 3.962536620778 -0.385354579459 -0.188636516372 -0.507054879673 + 1 H 5.959047046287 4.683135435554 3.887436926091 0.450438657639 0.159009068263 -0.304047018612 + 2 H 5.179255876147 4.248995630638 5.408926073567 0.461372367064 -0.568313558012 1.052401964364 + 3 H 4.621843354864 5.696649298958 4.646071738371 0.436006798309 -0.678394337272 -0.529686757939 + 4 C 5.039052290654 4.672376148907 4.444296436006 -0.962463243553 1.276335343393 0.288386691860 + + +MDSTEP: 152 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.833150553884 1.076066870984 0.580871262421 + 1.076066870984 -0.598193519052 -0.895608187790 + 0.580871262421 -0.895608187790 2.239288979641 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.290842728907 4.064606230847 3.967687565605 -0.396911347549 -0.338972501618 -0.544427001913 + 1 H 5.956823874589 4.703136522862 3.889712429850 0.440719655747 0.180562728105 -0.453906436149 + 2 H 5.219729878498 4.241074960699 5.400939271281 0.323920309437 -0.487610358338 1.016612050855 + 3 H 4.599078721657 5.692171242641 4.642802675484 0.545113163111 -0.777707852846 -0.428672350057 + 4 C 5.037813836557 4.671668247215 4.444617839164 -0.912841780745 1.423727984698 0.410393737264 + + +MDSTEP: 153 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.246767723849 1.054179343637 0.261394000265 + 1.054179343637 -0.497770486833 -0.411947671450 + 0.261394000265 -0.411947671450 1.530866394683 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.286332698678 4.062199553922 3.967608318565 -0.230866524189 -0.353735753534 -0.456309453844 + 1 H 5.958820097732 4.724710489397 3.887642395889 0.225041880488 0.171390279095 -0.459785948991 + 2 H 5.262991324809 4.228563309938 5.402706683708 0.079735126041 -0.220620593341 0.555857463131 + 3 H 4.581682055777 5.680310101903 4.635470024652 0.536295051584 -0.627020220037 -0.262534123132 + 4 C 5.035853988003 4.672105145292 4.445265319227 -0.610205533923 1.029986287818 0.622772062837 + + +MDSTEP: 154 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.650759779747 0.736605445929 -0.181440566218 + 0.736605445929 -0.219981636446 0.197486575161 + -0.181440566218 0.197486575161 0.421119609720 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.279654756551 4.056437551216 3.963178200936 0.059746372238 -0.256548040876 -0.276758935078 + 1 H 5.962947460112 4.747757761537 3.881203205355 -0.117747903040 0.125860886183 -0.353068285090 + 2 H 5.306690078390 4.214041208332 5.409761670646 -0.231744986079 0.119907906795 -0.062562627440 + 3 H 4.569529524776 5.662558140672 4.625688551565 0.403298959858 -0.251427324642 -0.050495347185 + 4 C 5.033420382010 4.673363155596 4.446406415036 -0.113552442977 0.262206572540 0.742885194794 + + +MDSTEP: 155 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.549711228507 0.225901972652 -0.647415638697 + 0.225901972652 0.208606013384 0.752747227958 + -0.647415638697 0.752747227958 -0.617239217846 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.273596965996 4.048272659905 3.956142411086 0.373220249493 -0.109216190281 -0.067335956311 + 1 H 5.965920837128 4.771831202791 3.871445840254 -0.463364863454 0.053643461143 -0.200647034934 + 2 H 5.347849010747 4.200772174220 5.416166803878 -0.533623532190 0.416229686641 -0.581205007199 + 3 H 4.561314534143 5.642542650357 4.615499418594 0.172418149718 0.263554871602 0.177304160439 + 4 C 5.030914270069 4.674821522147 4.448133456828 0.451349996433 -0.624211829104 0.671883838005 + + +MDSTEP: 156 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -2.182332862063 -0.292508065670 -1.020566763797 + -0.292508065670 0.629113992775 1.121095656883 + -1.020566763797 1.121095656883 -1.286216366853 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.271144148779 4.039128512840 3.948518116514 0.614931949874 0.025715818221 0.114948683681 + 1 H 5.964453154287 4.796232842136 3.859849506895 -0.707698428803 -0.026333736553 -0.065779927228 + 2 H 5.383606148257 4.191573143763 5.416981079236 -0.759556738029 0.600914601690 -0.871155807648 + 3 H 4.554806194679 5.625192706655 4.607078560471 -0.077473231456 0.741854207437 0.378149548204 + 4 C 5.028788464542 4.675769216879 4.450385066186 0.929796448415 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4.369118445508 3.992296086993 3.940609703556 -0.398415586977 -0.419503177607 -0.103528080059 + 1 H 5.835278706089 4.921525072024 3.782534260896 0.387902307547 -0.010716765281 -0.299937988217 + 2 H 5.454817199606 4.227660339404 5.320462854237 0.325682405677 -0.511368247538 1.354061923400 + 3 H 4.497810504953 5.638225857741 4.649071336012 0.321807064257 -0.914153813146 0.221748652661 + 4 C 5.030213998944 4.665061407389 4.462114217000 -0.636976190504 1.855742003572 -1.172344507786 + + +MDSTEP: 163 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.238183921554 0.937657849920 0.450404182880 + 0.937657849920 -0.630378479603 -0.513774542673 + 0.450404182880 -0.513774542673 1.906730530123 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.387424384555 3.978376153912 3.941405267431 -0.546025521200 -0.438383030370 -0.109549057744 + 1 H 5.812048245602 4.939484022502 3.763867378195 0.507083181877 -0.003139775915 -0.230668070994 + 2 H 5.461201964217 4.229892727211 5.325103096816 0.350912576706 -0.421061129230 1.091803740709 + 3 H 4.493605313153 5.630197398547 4.668095545814 0.232003241147 -0.907538430430 0.147818967358 + 4 C 5.030444382643 4.665208877033 4.461627998963 -0.543973478530 1.770122365945 -0.899405579329 + + +MDSTEP: 164 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.226763759478 0.731836828416 0.158266054652 + 0.731836828416 -0.592682574859 -0.161476786682 + 0.158266054652 -0.161476786682 0.721755499680 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.400398035679 3.960367992596 3.941150405109 -0.524428045450 -0.303871464031 -0.003834248478 + 1 H 5.793811763350 4.957291987848 3.743125796180 0.483940957100 -0.040257274162 -0.050444106379 + 2 H 5.470891298183 4.228093275410 5.340127541337 0.189460144475 -0.152061285582 0.441300503223 + 3 H 4.491641701942 5.613565406787 4.688401691600 0.030453732623 -0.674261215441 0.110653820020 + 4 C 5.030237672005 4.666772631625 4.460424933257 -0.179426788748 1.170451239217 -0.497675968386 + + +MDSTEP: 165 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 1.000819599947 0.260970049439 -0.244323575183 + 0.260970049439 -0.503703064096 0.265246571208 + -0.244323575183 0.265246571208 -0.744259472432 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.408282224341 3.939580762972 3.940860660505 -0.374398878657 -0.048797310195 0.174947517962 + 1 H 5.780313531219 4.974597336528 3.722041062774 0.358100238106 -0.107096402639 0.196726630339 + 2 H 5.482323590269 4.224855125928 5.359262003511 -0.022286767355 0.144299346926 -0.285195138144 + 3 H 4.489981694956 5.590611634564 4.709628293603 -0.249140949120 -0.273483384301 0.115498414567 + 4 C 5.029888670542 4.669263155611 4.458831387973 0.287726357027 0.285077750208 -0.201977424724 + + +MDSTEP: 166 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.738232782617 -0.324339000198 -0.580328930232 + -0.324339000198 -0.399103363275 0.612328175976 + -0.580328930232 0.612328175976 -2.011594333279 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.412542268223 3.918465903863 3.942241872132 -0.178065822850 0.240561002158 0.354560033305 + 1 H 5.770321196264 4.990766157239 3.702973020656 0.193242217894 -0.174019250287 0.442086867457 + 2 H 5.493467418122 4.223015103341 5.375548705771 -0.175730297588 0.357970274222 -0.846953684065 + 3 H 4.485955846725 5.565201056424 4.731815951970 -0.534113888437 0.167423463778 0.143503852124 + 4 C 5.029772369622 4.671965421409 4.457086689357 0.694667790981 -0.591935489871 -0.093197068821 + + +MDSTEP: 167 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.525879985084 -0.790781269604 -0.729351558719 + -0.790781269604 -0.375321088812 0.768266759000 + -0.729351558719 0.768266759000 -2.781645914072 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.415075434597 3.899785142024 3.946996645038 -0.010066468549 0.473541398457 0.470958630675 + 1 H 5.762238275237 5.005168287429 3.688248241737 0.048093767468 -0.212503833933 0.620987740611 + 2 H 5.502861320806 4.224602388977 5.383647854834 -0.225648457887 0.449003138175 -1.144255288149 + 3 H 4.476860830427 5.541555098940 4.755226594027 -0.713296099475 0.467896695421 0.143263831630 + 4 C 5.030213075301 4.674175912827 4.455278853938 0.900917258442 -1.177937398119 -0.090954914766 + 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-0.300050306124 -0.399440227358 -0.419889539648 + 1 H 5.718312192250 5.065909421630 3.707454934812 0.228781666285 0.321062719179 -0.353056436032 + 2 H 5.564842987682 4.281785604496 5.277192871540 0.851477104188 -0.481922763231 0.903153459522 + 3 H 4.340897134629 5.449549446224 4.871610598818 0.650945029850 -0.420157483204 -0.643182465430 + 4 C 5.038597324417 4.673826820802 4.444679842334 -1.431153494199 0.980457754615 0.512974981588 + + +MDSTEP: 174 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.205327427779 0.747483511749 1.190405279746 + 0.747483511749 0.782659096999 -0.662225732110 + 1.190405279746 -0.662225732110 1.362323510112 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.431072742027 3.874730571437 4.057251255423 -0.231371566548 -0.481014538051 -0.509808380108 + 1 H 5.715531646982 5.080489737320 3.712378294362 0.135667733398 0.317334854062 -0.439996304889 + 2 H 5.594440339861 4.283302078216 5.268931420423 0.593878599363 -0.336804864526 0.667611858999 + 3 H 4.327777436655 5.425956284403 4.873760558192 0.610790365376 -0.207365036966 -0.507582342180 + 4 C 5.037616855910 4.674732557619 4.443679535844 -1.108965131589 0.707849585482 0.789775168179 + + +MDSTEP: 175 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.369350665011 0.381722408983 0.561637548367 + 0.381722408983 0.861013779245 -0.036721072531 + 0.561637548367 -0.036721072531 0.817989233245 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.426860211077 3.866862113339 4.065418819210 -0.033154814804 -0.387168636167 -0.500233459232 + 1 H 5.714061503496 5.098018452681 3.713074435533 -0.063760937854 0.220591932320 -0.379722359629 + 2 H 5.629542704199 4.281595201261 5.267088359677 0.142621118378 -0.081543125017 0.192451368708 + 3 H 4.320560633841 5.400514324093 4.871053511194 0.406701833273 0.138002475814 -0.264605608131 + 4 C 5.035753366302 4.676200375158 4.443317495378 -0.452407198993 0.110117353050 0.952110058283 + + +MDSTEP: 176 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.011712601631 -0.211187806654 -0.160398478689 + -0.211187806654 0.757649070705 0.618223792200 + -0.160398478689 0.618223792200 0.173817131683 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.422353976558 3.855340299414 4.068766933432 0.233613578498 -0.167981581331 -0.420345016586 + 1 H 5.711990649710 5.117558102209 3.710141960325 -0.310077997371 0.063149791938 -0.224490378821 + 2 H 5.665816598106 4.279119145280 5.267092422599 -0.337162798117 0.172058293979 -0.278681506947 + 3 H 4.317265278214 5.376527409253 4.865835173036 0.089130662864 0.539044927980 0.039803654836 + 4 C 5.033537491067 4.677748476432 4.443720245196 0.324496554126 -0.606271432566 0.883713247519 + + +MDSTEP: 177 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.556338125673 -0.813247549697 -0.749567519202 + -0.813247549697 0.517881552309 1.105670040997 + -0.749567519202 1.105670040997 -0.316620385475 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.420101828308 3.842275870483 4.068084447058 0.482597200576 0.087624004992 -0.311759679887 + 1 H 5.706970577127 5.137597105296 3.705081901164 -0.526334693984 -0.103446086847 -0.052322889104 + 2 H 5.698679572967 4.278298777226 5.264436004376 -0.713298093010 0.350918515181 -0.591961050817 + 3 H 4.314838274232 5.357813609800 4.861024468594 -0.218072168547 0.862524733266 0.318448932631 + 4 C 5.031593356176 4.678802603834 4.444828933418 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4.516720673349 3.816803057872 4.025741259823 -0.141731892272 -0.218037172070 -0.159530066338 + 1 H 5.565879366912 5.214963793924 3.679547248734 0.057964988126 0.041891960744 -0.292776522346 + 2 H 5.751084572831 4.335729229545 5.162187947831 0.647727503412 -0.325862275374 1.021777453722 + 3 H 4.278496495316 5.375325505756 4.898819031219 0.675055155913 -0.679068819054 -0.149401065253 + 4 C 5.033977737306 4.668157232137 4.455935509959 -1.239015755179 1.181076305754 -0.420069799784 + + +MDSTEP: 184 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.698434305627 0.903877169876 1.177586504187 + 0.903877169876 0.009688516560 -0.748293062129 + 1.177586504187 -0.748293062129 1.540400253238 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.540870790778 3.816221161115 4.014447780886 -0.352175545343 -0.406051234837 -0.149691370719 + 1 H 5.533617826801 5.223479219094 3.671671632578 0.235528143265 0.119961476228 -0.322821512602 + 2 H 5.758301304250 4.344252687944 5.157515081526 0.749697430109 -0.325349977296 1.001093112444 + 3 H 4.285605437457 5.373227712111 4.907073761609 0.531512876433 -0.722018683525 -0.129796259748 + 4 C 5.033456174868 4.666952064217 4.457243747166 -1.164562904464 1.333458419430 -0.398783969376 + + +MDSTEP: 185 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.936947264407 0.907179731851 0.608115475732 + 0.907179731851 0.146789221788 -0.464592160797 + 0.608115475732 -0.464592160797 1.041650254867 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.561564083758 3.811762209296 4.001767343213 -0.446653601139 -0.439925749525 -0.059202948148 + 1 H 5.503729687552 5.233108186062 3.660741973375 0.343201968196 0.124188201804 -0.242140819600 + 2 H 5.772652825805 4.349635300437 5.162424175730 0.500227742032 -0.176194928258 0.618882228611 + 3 H 4.297765119091 5.364240006781 4.914056927627 0.213091046772 -0.587244350105 -0.010272611363 + 4 C 5.032002812023 4.666820720197 4.458227225879 -0.609867155861 1.079176826084 -0.307265849500 + + +MDSTEP: 186 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.916616847621 0.659471498902 -0.268766632729 + 0.659471498902 0.110151215487 -0.041739540926 + -0.268766632729 -0.041739540926 0.209353096757 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.577913884221 3.803116418805 3.988567828346 -0.424340391718 -0.301296299998 0.114649681362 + 1 H 5.477230394121 5.243888330293 3.647538950545 0.380457087957 0.057586827906 -0.063455049164 + 2 H 5.791731002551 4.353314712912 5.173228272293 0.064225843782 0.032813984704 0.064714091522 + 3 H 4.311916094655 5.349674558166 4.920916299106 -0.226201313163 -0.312814916455 0.190544428335 + 4 C 5.030065734869 4.667555249411 4.458960696504 0.205858773141 0.523710403843 -0.306453152056 + + +MDSTEP: 187 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.798221558028 0.267946003609 -1.139392983993 + 0.267946003609 -0.074254958516 0.348980910253 + -1.139392983993 0.348980910253 -0.680468465077 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.590151051016 3.791622472929 3.976510677261 -0.329885330951 -0.053837002877 0.329435222498 + 1 H 5.454460488481 5.255180416415 3.633776522720 0.365427127648 -0.047133467765 0.164072497198 + 2 H 5.811355077312 4.357294589907 5.184612326281 -0.349248577823 0.210112808535 -0.443941426245 + 3 H 4.323855456394 5.332171924382 4.929571944093 -0.670978556431 0.001086428686 0.410410467240 + 4 C 5.028300627189 4.668707157277 4.459445802164 0.984685337557 -0.110228766578 -0.459976760691 + + +MDSTEP: 188 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.639550677150 -0.061642094456 -1.714751045425 + -0.061642094456 -0.369494109934 0.556717154179 + -1.714751045425 0.556717154179 -1.418472615297 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.599194334104 3.779653157074 3.967642496745 -0.219681254649 0.199851169022 0.521761981479 + 1 H 5.435259903453 5.265983717609 3.621628710524 0.322839015757 -0.145712475326 0.377383982667 + 2 H 5.827575124182 4.363268705625 5.191715513886 -0.612264840099 0.309116745974 -0.780456930372 + 3 H 4.329342570192 5.314739180546 4.942119910119 -0.952205355139 0.201725291469 0.539088354267 + 4 C 5.027331246873 4.669766744281 4.459560353188 1.461312434129 -0.564980731139 -0.657777388041 + + +MDSTEP: 189 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.430882453646 -0.159228568678 -1.810863707842 + -0.159228568678 -0.712040420786 0.493322924424 + -1.810863707842 0.493322924424 -1.894482427040 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.606109670676 3.769631488926 3.963788659655 -0.133891092017 0.373216141180 0.639466317954 + 1 H 5.419205119112 5.275360440033 3.613125767437 0.273968826488 -0.201194023766 0.521877995767 + 2 H 5.837892749890 4.372178197939 5.191337600700 -0.678360141898 0.320616846301 -0.902726719832 + 3 H 4.325712294085 5.299289201009 4.959780360257 -0.934940468404 0.175366473116 0.475398860399 + 4 C 5.027537051615 4.670369818087 4.459146934135 1.473222875830 -0.668005436831 -0.734016454289 + + +MDSTEP: 190 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.216472867800 -0.011888096107 -1.397928457023 + -0.011888096107 -0.966189401680 0.180927779532 + -1.397928457023 0.180927779532 -2.040450320595 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.611725716731 3.763205447604 3.966057998772 -0.090829839013 0.420077356099 0.656293386009 + 1 H 5.405814321677 5.282787619757 3.609635146573 0.232168210427 -0.192551426467 0.562588903980 + 2 H 5.841697209154 4.384127170562 5.182332080557 -0.539931300988 0.251852172604 -0.807710253044 + 3 H 4.313155667766 5.285559016929 4.981935093278 -0.628440784208 -0.049919961926 0.215532323995 + 4 C 5.028924156842 4.670435289664 4.458145822180 1.027033713782 -0.429458140309 -0.626704360940 + + +MDSTEP: 191 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.114305647080 0.255761883531 -0.597449256677 + 0.255761883531 -0.970175047971 -0.257995055542 + -0.597449256677 -0.257995055542 -1.805989487998 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.616459366300 3.760811425271 3.974595793485 -0.092612846324 0.331915511695 0.570317478011 + 1 H 5.394676583837 5.288355412099 3.611531597203 0.202294563947 -0.115402258606 0.487111694333 + 2 H 5.840330416663 4.398453911339 5.165627437695 -0.210178647924 0.117703533705 -0.512938686481 + 3 H 4.294622622570 5.271385990372 5.006094815379 -0.177531083594 -0.331277077731 -0.137906565310 + 4 C 5.031131846881 4.670156013719 4.456644370125 0.278028013895 -0.002939709062 -0.406583920554 + + +MDSTEP: 192 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.205637204866 0.500539287824 0.366930739991 + 0.500539287824 -0.650565633166 -0.670681122147 + 0.366930739991 -0.670681122147 -1.218851688959 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.620296750087 3.761596317569 3.988566953518 -0.128614704005 0.131112138173 0.399171777579 + 1 H 5.385498381601 5.292807146701 3.618081018823 0.181416436479 0.017834193167 0.307752581080 + 2 H 5.836957213549 4.413873361353 5.144056647342 0.254795833547 -0.054045945523 -0.077070208312 + 3 H 4.274434443165 5.254077919109 5.028880933475 0.253021681209 -0.531843409521 -0.457874431613 + 4 C 5.033557610293 4.669875015409 4.454820073982 -0.560619247230 0.436943023704 -0.171979718734 + + +MDSTEP: 193 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.422756614439 0.638668482335 1.211455669792 + 0.638668482335 -0.082657027261 -0.927849594503 + 1.211455669792 -0.927849594503 -0.449668093316 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.622896160996 3.763633192800 4.006325054364 -0.174453637596 -0.129039278394 0.177870374492 + 1 H 5.378074432164 5.297419901457 3.627559102875 0.159331916020 0.175805175926 0.065205950904 + 2 H 5.836027502072 4.428743114170 5.121794991591 0.715296322729 -0.214114443852 0.367014768273 + 3 H 4.256708695688 5.231721461853 5.047240325673 0.557292398708 -0.586199495756 -0.659179757539 + 4 C 5.035528287850 4.669945271117 4.452861656604 -1.257466999861 0.753548042076 0.049088663869 + + +MDSTEP: 194 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.558185120047 0.635934403985 1.647277006098 + 0.635934403985 0.538449071353 -0.942493653786 + 1.647277006098 -0.942493653786 0.231609368132 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.623822171328 3.764432063769 4.025748394754 -0.192940681523 -0.366087601924 -0.045667021037 + 1 H 5.372188961169 5.303704514521 3.637641697903 0.120140727026 0.308999330487 -0.173069807383 + 2 H 5.841939568962 4.441535604078 5.103087511784 0.960279972990 -0.301794611686 0.633668388372 + 3 H 4.244347527273 5.203804402593 5.059259585294 0.686457858461 -0.486253758658 -0.703163145019 + 4 C 5.036485809139 4.670620159876 4.450946564435 -1.573937876953 0.845136641781 0.288231585067 + + +MDSTEP: 195 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.427305249389 0.463512192786 1.505961148278 + 0.463512192786 0.983971106005 -0.687901527369 + 1.505961148278 -0.687901527369 0.620665275122 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.622901358415 3.761728525308 4.044699101764 -0.146148271347 -0.489609823447 -0.224610024495 + 1 H 5.367463290575 5.312932498327 3.646050565679 0.047857807988 0.362324116277 -0.330872451712 + 2 H 5.857023957220 4.451418347805 5.090474457421 0.837356456734 -0.284003000492 0.604115760825 + 3 H 4.238573880502 5.171288870701 5.064532201161 0.621412201039 -0.250790888870 -0.577777356896 + 4 C 5.036178267754 4.671972134028 4.449266357159 -1.360478194414 0.662079596533 0.529144072279 + + +MDSTEP: 196 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + 0.041918979047 0.097518403815 0.855016648310 + 0.097518403815 1.094057124286 -0.214504900248 + 0.855016648310 -0.214504900248 0.711934848358 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.620584360390 3.754346996982 4.061469637747 -0.018689807353 -0.444672924995 -0.333336559838 + 1 H 5.363203313116 5.325610101124 3.651280802299 -0.063361546876 0.301773872537 -0.358579387473 + 2 H 5.880091208060 4.458568221945 5.083660401189 0.393219169679 -0.184127078056 0.332048159790 + 3 H 4.238753091977 5.136429770765 5.064270123199 0.366724625380 0.083904198685 -0.292288266815 + 4 C 5.034779196752 4.673853271125 4.448013731387 -0.677892440831 0.243121931829 0.652156054336 + + +MDSTEP: 197 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.424963703462 -0.420056975472 -0.035581687170 + -0.420056975472 0.843826169346 0.357914486364 + -0.035581687170 0.357914486364 0.641243738927 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.618092246252 3.742724026639 4.075025644953 0.166009334922 -0.246491311303 -0.376740179992 + 1 H 5.358344013330 5.341154075343 3.653073212728 -0.200817731998 0.138339053767 -0.262369350915 + 2 H 5.906883124766 4.463945789721 5.080032904131 -0.168277392272 -0.058335707308 -0.014885241290 + 3 H 4.242439533136 5.102427948235 5.061212886978 -0.021869607683 0.453504844505 0.101263968031 + 4 C 5.032838150999 4.675926616411 4.447286587854 0.224955397031 -0.287016879660 0.552730804165 + + +MDSTEP: 198 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -0.838020431139 -0.944995776732 -0.825085954604 + -0.944995776732 0.335386967455 0.870428451310 + -0.825085954604 0.870428451310 0.521079745314 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.617191659099 3.728760463066 4.084958247331 0.355785184082 0.029944531812 -0.378935339649 + 1 H 5.351571047469 5.357998414747 3.652353448492 -0.335870589843 -0.075073224286 -0.098767931297 + 2 H 5.932026120505 4.468757480753 5.076268360319 -0.646685513888 0.047358045899 -0.291630888669 + 3 H 4.245911377334 5.072813816348 5.059128723868 -0.402096122779 0.759097358771 0.480657655652 + 4 C 5.031080547567 4.677766503034 4.447004236125 1.028867042429 -0.761326712197 0.288676503962 + + +MDSTEP: 199 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.193116189119 -1.293077895742 -1.218868018715 + -1.293077895742 -0.261910406473 1.175828732249 + -1.218868018715 1.175828732249 0.368280560300 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.619695589432 3.715101449124 4.091253171076 0.497523743061 0.294365156980 -0.364571022551 + 1 H 5.341594013068 5.374102779264 3.650689829006 -0.437199764717 -0.272242749636 0.060344718865 + 2 H 5.950950483453 4.474015946881 5.069719032255 -0.928240525798 0.112068538364 -0.430406018184 + 3 H 4.245532371107 5.050499418228 5.061645111065 -0.575637965181 0.898067204850 0.679115535630 + 4 C 5.030151252757 4.678992769984 4.446954015451 1.443554512636 -1.032258150557 0.055516786239 + + +MDSTEP: 200 +LATTICE_CONSTANT: 1.889726125458 +LATTICE_VECTORS + 10.000000000000 0.000000000000 0.000000000000 + 0.000000000000 10.000000000000 0.000000000000 + 0.000000000000 0.000000000000 10.000000000000 +VIRIAL (KBAR) + -1.497804190975 -1.354897135259 -1.073891847105 + -1.354897135259 -0.769424163240 1.202703932975 + -1.073891847105 1.202703932975 0.178239463661 +INDEX LABEL POSITIONS FORCE (eV/Angstrom) + 0 H 4.626956905483 3.704272336992 4.094053888152 0.557425927191 0.476991815442 -0.349677553505 + 1 H 5.327444197311 5.387586444629 3.649605201290 -0.483828258499 -0.401703887256 0.160507371207 + 2 H 5.960975289425 4.480341331026 5.059058491097 -0.969433203955 0.131932227190 -0.416407769038 + 3 H 4.239646522248 5.036799294961 5.070656189641 -0.426375686642 0.830440254875 0.596264679840 + 4 C 5.030382022027 4.679388935461 4.446948423461 1.322211221905 -1.037660410251 0.009313271496 + + diff --git a/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/STRU_READIN_ADJUST.cif b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/STRU_READIN_ADJUST.cif new file mode 100644 index 0000000000000000000000000000000000000000..9f522e7cee47a175ae3d5363a7fda51694c52ec9 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/STRU_READIN_ADJUST.cif @@ -0,0 +1,24 @@ +data_none + +_audit_creation_method generated by ABACUS + +_cell_length_a 10 +_cell_length_b 10 +_cell_length_c 10 +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 + +_symmetry_space_group_name_H-M +_symmetry_Int_Tables_number + +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +H 0.538154 0.406861 0.360573 +H 0.39454 0.480321 0.438469 +H 0.552092 0.56545 0.442709 +H 0.528185 0.416415 0.539183 +C 0.503251 0.467255 0.445232 diff --git a/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/istate.info b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/istate.info new file mode 100644 index 0000000000000000000000000000000000000000..256eb2e2183fb497aa87f962d504e482346fd3d7 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/istate.info @@ -0,0 +1,17 @@ +BAND Energy(ev) Occupation Kpoint = 1 (0 0 0) + 1 -16.6972 2 + 2 -9.61613 2 + 3 -8.96937 2 + 4 -8.77906 2 + 5 3.36171 0 + 6 4.30463 0 + 7 4.63612 0 + 8 5.07657 0 + 9 12.3643 0 + 10 12.6393 0 + 11 12.9287 0 + 12 20.1505 0 + 13 21.5379 0 + 14 22.7472 0 + + diff --git a/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/kpoints b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/kpoints new file mode 100644 index 0000000000000000000000000000000000000000..3d507b9583d3137974ed298df027fb7da27e537f --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/kpoints @@ -0,0 +1,6 @@ + nkstot now = 1 + KPT DirectX DirectY DirectZ Weight + 1 0 0 0 1 + nkstot = 1 ibzkpt + KPT DirectX DirectY DirectZ IBZ DirectX DirectY DirectZ + 1 0 0 0 1 0 0 0 diff --git a/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/running_md.log b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/running_md.log new file mode 100644 index 0000000000000000000000000000000000000000..dee1473aed9567e56b953138aadbdfd3a3e33453 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/running_md.log @@ -0,0 +1,19984 @@ + + WELCOME TO ABACUS v3.0 + + 'Atomic-orbital Based Ab-initio Computation at UStc' + + Website: http://abacus.ustc.edu.cn/ + + Version: Parallel, in development + Processor Number is 4 + Start Time is Wed Feb 8 16:48:00 2023 + + ------------------------------------------------------------------------------------ + + READING GENERAL INFORMATION + global_out_dir = OUT.ABACUS/ + global_in_card = INPUT + pseudo_dir = + orbital_dir = + DRANK = 1 + DSIZE = 4 + DCOLOR = 1 + GRANK = 1 + GSIZE = 1 + The esolver type has been set to : ksdft_lcao + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading atom information in unitcell: | + | From the input file and the structure file we know the number of | + | different elments in this unitcell, then we list the detail | + | information for each element, especially the zeta and polar atomic | + | orbital number for each element. The total atom number is counted. | + | We calculate the nearest atom distance for each atom and show the | + | Cartesian and Direct coordinates for each atom. We list the file | + | address for atomic orbitals. The volume and the lattice vectors | + | in real and reciprocal space is also shown. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + READING UNITCELL INFORMATION + ntype = 2 + atom label for species 1 = H + atom label for species 2 = C + lattice constant (Bohr) = 1.88973 + lattice constant (Angstrom) = 1 + + READING ATOM TYPE 1 + atom label = H + L=0, number of zeta = 2 + L=1, number of zeta = 1 + number of atom for this type = 4 + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + start magnetization = FALSE + + READING ATOM TYPE 2 + atom label = C + L=0, number of zeta = 2 + L=1, number of zeta = 2 + L=2, number of zeta = 1 + number of atom for this type = 1 + start magnetization = FALSE + + TOTAL ATOM NUMBER = 5 + + CARTESIAN COORDINATES ( UNIT = 1.88973 Bohr ). + atom x y z mag vx vy vz + tauc_H1 5.38154338599 4.068608007 3.60573014201 0 0 0 0 + tauc_H2 3.94539655699 4.803205689 4.3846884 0 0 0 0 + tauc_H3 5.52092428299 5.65450285299 4.42708737801 0 0 0 0 + tauc_H4 5.281853047 4.164147552 5.39182656799 0 0 0 0 + tauc_C1 5.03250592599 4.672551599 4.45232341201 0 0 0 0 + + + READING ORBITAL FILE NAMES FOR LCAO + orbital file: H_gga_6au_100Ry_2s1p.orb + orbital file: C_gga_6au_100Ry_2s2p1d.orb + + Volume (Bohr^3) = 6748.33450351 + Volume (A^3) = 999.998805675 + + Lattice vectors: (Cartesian coordinate: in unit of a_0) + +10 +0 +0 + +0 +10 +0 + +0 +0 +10 + Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0) + +0.1 -0 +0 + +0 +0.1 -0 + +0 -0 +0.1 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Reading pseudopotentials files: | + | The pseudopotential file is in UPF format. The 'NC' indicates that | + | the type of pseudopotential is 'norm conserving'. Functional of | + | exchange and correlation is decided by 4 given parameters in UPF | + | file. We also read in the 'core correction' if there exists. | + | Also we can read the valence electrons number and the maximal | + | angular momentum used in this pseudopotential. We also read in the | + | trail wave function, trail atomic density and local-pseudopotential| + | on logrithmic grid. The non-local pseudopotential projector is also| + | read in if there is any. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is H_ONCV_PBE-1.2.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 1 + lmax = 0 + number of zeta = 0 + number of projectors = 2 + L of projector = 0 + L of projector = 0 + PAO radial cut off (Bohr) = 15 + + Read in pseudopotential file is C_ONCV_PBE-1.2.upf + pseudopotential type = NC + exchange-correlation functional = PBE + nonlocal core correction = 0 + valence electrons = 4 + lmax = 1 + number of zeta = 0 + number of projectors = 4 + L of projector = 0 + L of projector = 0 + L of projector = 1 + L of projector = 1 + initial pseudo atomic orbital number = 0 + NLOCAL = 33 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup plane waves of charge/potential: | + | Use the energy cutoff and the lattice vectors to generate the | + | dimensions of FFT grid. The number of FFT grid on each processor | + | is 'nrxx'. The number of plane wave basis in reciprocal space is | + | different for charege/potential and wave functions. We also set | + | the 'sticks' for the parallel of FFT. The number of plane waves | + | is 'npw' in each processor. | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP THE PLANE WAVE BASIS + energy cutoff for charge/potential (unit:Ry) = 400 + [fft grid for charge/potential] = 128, 128, 128 + [fft grid division] = 2, 2, 2 + [big fft grid for charge/potential] = 64, 64, 64 + nbxx = 65536 + nrxx = 524288 + + SETUP PLANE WAVES FOR CHARGE/POTENTIAL + number of plane waves = 911913 + number of sticks = 11369 + + PARALLEL PW FOR CHARGE/POTENTIAL + PROC COLUMNS(POT) PW + 1 2842 227978 + 2 2842 227978 + 3 2843 227979 + 4 2842 227978 + --------------- sum ------------------- + 4 11369 911913 + number of |g| = 3009 + max |g| = 36.18 + min |g| = 0.01 + + SETUP THE ELECTRONS NUMBER + electron number of element H = 1 + total electron number of element H = 4 + electron number of element C = 4 + total electron number of element C = 4 + AUTOSET number of electrons: = 8 + DONE : SETUP UNITCELL Time : 0.167716052234 (SEC) + + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup K-points | + | We setup the k-points according to input parameters. | + | The reduced k-points are set according to symmetry operations. | + | We treat the spin as another set of k-points. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP K-POINTS + nspin = 1 + Input type of k points = Monkhorst-Pack(Gamma) + nkstot = 1 + nkstot_ibz = 1 + IBZ DirectX DirectY DirectZ Weight ibz2bz + 1 0 0 0 1 0 + nkstot now = 1 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 1 + + k-point number in this process = 1 + minimum distributed K point number = 1 + + KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT + 1 0 0 0 2 + + KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT + 1 0 0 0 2 + DONE : INIT K-POINTS Time : 0.1789904056 (SEC) + + occupied bands = 4 + NLOCAL = 33 + NBANDS = 14 + NBANDS = 14 + + + + + >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + | | + | Setup numerical orbitals: | + | This part setup: numerical atomic orbitals, non-local projectors | + | and neutral potential (1D). The atomic orbitals information | + | including the radius, angular momentum and zeta number. | + | The neutral potential is the sum of local part of pseudopotential | + | and potential given by atomic charge, they will cancel out beyond | + | a certain radius cutoff, because the Z/r character. | + | | + <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + + + + + SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL + delta k (1/Bohr) = 0.01 + delta r (Bohr) = 0.01 + dr_uniform (Bohr) = 0.001 + rmax (Bohr) = 30 + kmesh = 1005 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 601 0.01 6 1 1 + 2 0 1 601 0.01 6 1 1 + 3 1 0 601 0.01 6 1 1 + ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT + 1 0 0 601 0.01 6 1 1 + 2 0 1 601 0.01 6 1 1 + 3 1 0 601 0.01 6 1 1 + 4 1 1 601 0.01 6 1 1 + 5 2 0 601 0.01 6 1 1 + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS + max number of nonlocal projetors among all species is 4 + + SETUP THE TWO-CENTER INTEGRATION TABLES + + SETUP THE DIVISION OF H/S MATRIX + divide the H&S matrix using 2D block algorithms. + nb2d = 1 + trace_loc_row dimension = 33 + trace_loc_col dimension = 33 + nloc = 289 + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 0 + ------------------------------------------- + searching radius is (Bohr)) = 14.9 + searching radius unit is (Bohr)) = 1.89 +289 + init_chg = atomic + DONE : INIT SCF Time : 3.61871 (SEC) + + + LCAO ALGORITHM --------------- ION= 1 ELEC= 1-------------------------------- + + Density error is 0.343081167009 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 2-------------------------------- + + Density error is 0.13657782405 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 3-------------------------------- + + Density error is 0.0724600647284 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 4-------------------------------- + + Density error is 0.00433860145854 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 5-------------------------------- + + Density error is 0.000436143954104 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 6-------------------------------- + + Density error is 9.77261190413e-05 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 7-------------------------------- + + Density error is 1.35867556232e-05 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 8-------------------------------- + + Density error is 3.4715401221e-06 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 9-------------------------------- + + Density error is 1.34058295837e-06 + + LCAO ALGORITHM --------------- ION= 1 ELEC= 10-------------------------------- + + Density error is 7.98147374922e-09 + + charge density convergence is achieved + final etot is -219.802011715 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.025829032 +0.044894793 +0.063188962 + H2 +0.082731576 -0.010089593 +0.0050696763 + H3 -0.036793422 -0.074575584 +0.0018609943 + H4 -0.018391933 +0.037803986 -0.070313755 + C1 -0.0017171891 +0.0019663982 +0.00019412198 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.196760 -0.000610 -0.000114 + -0.000610 -0.195555 +0.000104 + -0.000114 +0.000104 -0.193903 + TOTAL-PRESSURE: -0.195406 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0718718 -8.077572 +0.0057002678 +300 -0.029727597 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.029727597 Kbar +Virial Term is -0.19540585 Kbar +Kenetic Term is +0.16567825 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.030746268 -0.16018992 +0.06159405 +-0.16018992 +0.0028781203 -0.07533363 ++0.06159405 -0.07533363 -0.12280718 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 1 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +16.8344 (SEC) + + + LCAO ALGORITHM --------------- ION=+2 ELEC=+1 -------------------------------- + + Density error is +0.0110018925397 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+2 -------------------------------- + + Density error is +0.00635527937303 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+3 -------------------------------- + + Density error is +0.00086081736262 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+4 -------------------------------- + + Density error is +0.000298161279218 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+5 -------------------------------- + + Density error is +6.90565769874e-05 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+6 -------------------------------- + + Density error is +8.4526618454e-06 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+7 -------------------------------- + + Density error is +8.16142160576e-07 + + LCAO ALGORITHM --------------- ION=+2 ELEC=+8 -------------------------------- + + Density error is +5.17162084725e-08 + + charge density convergence is achieved + final etot is -219.783426093 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.090865307 +0.1300283 -0.055340932 + H2 -0.16804437 -0.062241151 -0.036877405 + H3 +0.19661087 +0.1911952 +0.035307854 + H4 -0.23019456 +0.55006733 -0.63779819 + C1 +0.29249338 -0.80904968 +0.69470867 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.281682 +0.566763 -0.222225 + +0.566763 -0.317662 +0.656297 + -0.222225 +0.656297 -0.892643 + TOTAL-PRESSURE: -0.309541 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0718226 -8.076889 +0.0050664077 +266.64051 -0.16228569 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.16228569 Kbar +Virial Term is -0.3095408 Kbar +Kenetic Term is +0.14725511 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.49063979 +0.4258442 -0.17860683 ++0.4258442 -0.14978302 +0.60175818 +-0.17860683 +0.60175818 -0.82771384 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 2 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +26.0173 (SEC) + + + LCAO ALGORITHM --------------- ION=+3 ELEC=+1 -------------------------------- + + Density error is +0.00946154493851 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+2 -------------------------------- + + Density error is +0.00548257528099 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+3 -------------------------------- + + Density error is +0.000563290685821 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+4 -------------------------------- + + Density error is +0.000206435170987 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+5 -------------------------------- + + Density error is +4.92527980819e-05 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+6 -------------------------------- + + Density error is +6.56281509791e-06 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+7 -------------------------------- + + Density error is +7.01512283813e-07 + + LCAO ALGORITHM --------------- ION=+3 ELEC=+8 -------------------------------- + + Density error is +7.22481981552e-08 + + charge density convergence is achieved + final etot is -219.746867659 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.14731852 +0.20051227 -0.17653235 + H2 -0.35210554 -0.11534508 -0.071897095 + H3 +0.37361033 +0.38211535 +0.062447606 + H4 -0.3788003 +0.9130586 -0.92713827 + C1 +0.50461403 -1.3803411 +1.1131201 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.602629 +1.022483 -0.377573 + +1.022483 -0.449435 +1.106687 + -0.377573 +1.106687 -1.171663 + TOTAL-PRESSURE: -0.339490 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717479 -8.0755455 +0.00379761 +199.86482 -0.22911225 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.22911225 Kbar +Virial Term is -0.33948976 Kbar +Kenetic Term is +0.11037751 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.7631585 +0.92053782 -0.37481083 ++0.92053782 -0.33994872 +1.0857694 +-0.37481083 +1.0857694 -1.1105465 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 3 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +35.2003 (SEC) + + + LCAO ALGORITHM --------------- ION=+4 ELEC=+1 -------------------------------- + + Density error is +0.00761034644188 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+2 -------------------------------- + + Density error is +0.00445922374265 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+3 -------------------------------- + + Density error is +0.000254532078217 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+4 -------------------------------- + + Density error is +0.000118950931529 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+5 -------------------------------- + + Density error is +2.13320476085e-05 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+6 -------------------------------- + + Density error is +3.06546581767e-06 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+7 -------------------------------- + + Density error is +2.875086893e-07 + + LCAO ALGORITHM --------------- ION=+4 ELEC=+8 -------------------------------- + + Density error is +3.58577287143e-08 + + charge density convergence is achieved + final etot is -219.722516179 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.19294902 +0.2557347 -0.29522455 + H2 -0.39392786 -0.1631878 -0.10132406 + H3 +0.44357408 +0.39582199 +0.081785762 + H4 -0.43880439 +1.0862208 -0.92381394 + C1 +0.58210719 -1.5745897 +1.2385768 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.639359 +1.253131 -0.415524 + +1.253131 -0.672043 +1.278024 + -0.415524 +1.278024 -1.000505 + TOTAL-PRESSURE: -0.344396 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717162 -8.0746506 +0.0029344043 +154.43508 -0.25910784 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.25910784 Kbar +Virial Term is -0.34439628 Kbar +Kenetic Term is +0.085288446 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.74634525 +1.1965444 -0.45111633 ++1.1965444 -0.60429261 +1.2681385 +-0.45111633 +1.2681385 -0.91937615 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 4 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +44.3902 (SEC) + + + LCAO ALGORITHM --------------- ION=+5 ELEC=+1 -------------------------------- + + Density error is +0.00750458959918 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+2 -------------------------------- + + Density error is +0.00434280093754 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+3 -------------------------------- + + Density error is +0.000458903480183 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+4 -------------------------------- + + Density error is +9.33416159256e-05 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+5 -------------------------------- + + Density error is +2.32385684951e-05 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+6 -------------------------------- + + Density error is +6.98615941629e-06 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+7 -------------------------------- + + Density error is +5.19250240601e-07 + + LCAO ALGORITHM --------------- ION=+5 ELEC=+8 -------------------------------- + + Density error is +7.7156749771e-08 + + charge density convergence is achieved + final etot is -219.722926826 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.22741994 +0.29672624 -0.40222472 + H2 -0.27551885 -0.19588673 -0.12833034 + H3 +0.40085594 +0.20913586 +0.093487798 + H4 -0.39639285 +1.0542504 -0.64540235 + C1 +0.4984757 -1.3642258 +1.0824696 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.387379 +1.214650 -0.304056 + +1.214650 -0.985416 +1.149298 + -0.304056 +1.149298 -0.428230 + TOTAL-PRESSURE: -0.342089 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717456 -8.0746657 +0.0029201278 +153.68372 -0.25721542 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.25721542 Kbar +Virial Term is -0.34208892 Kbar +Kenetic Term is +0.084873498 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.45469857 +1.1975614 -0.35888752 ++1.1975614 -0.91822872 +1.1147151 +-0.35888752 +1.1147151 -0.30811611 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 5 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +53.5397 (SEC) + + + LCAO ALGORITHM --------------- ION=+6 ELEC=+1 -------------------------------- + + Density error is +0.00883976873523 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+2 -------------------------------- + + Density error is +0.00502947935996 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+3 -------------------------------- + + Density error is +0.000753746313884 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+4 -------------------------------- + + Density error is +0.000210259804691 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+5 -------------------------------- + + Density error is +6.11370014609e-05 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+6 -------------------------------- + + Density error is +9.24537375299e-06 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+7 -------------------------------- + + Density error is +8.64411740839e-07 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+8 -------------------------------- + + Density error is +1.64220254274e-07 + + LCAO ALGORITHM --------------- ION=+6 ELEC=+9 -------------------------------- + + Density error is +1.59008667821e-08 + + charge density convergence is achieved + final etot is -219.734952623 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.2524197 +0.32672125 -0.48067733 + H2 -0.047201852 -0.2044159 -0.15329392 + H3 +0.28410266 -0.10209622 +0.097669395 + H4 -0.24038049 +0.81066433 -0.11371602 + C1 +0.25589938 -0.83087346 +0.65001787 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.027605 +0.936051 -0.029007 + +0.936051 -1.274494 +0.729957 + -0.029007 +0.729957 +0.455396 + TOTAL-PRESSURE: -0.282234 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717977 -8.0751077 +0.0033099998 +174.20233 -0.18602913 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.18602913 Kbar +Virial Term is -0.28223426 Kbar +Kenetic Term is +0.096205124 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.016698872 +0.9448382 -0.083115833 ++0.9448382 -1.1771068 +0.6526888 +-0.083115833 +0.6526888 +0.60232054 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 6 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +63.697 (SEC) + + + LCAO ALGORITHM --------------- ION=+7 ELEC=+1 -------------------------------- + + Density error is +0.00968495616412 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+2 -------------------------------- + + Density error is +0.00553364329693 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+3 -------------------------------- + + Density error is +0.000975539969927 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+4 -------------------------------- + + Density error is +0.000298645133458 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+5 -------------------------------- + + Density error is +7.28777921408e-05 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+6 -------------------------------- + + Density error is +1.0071536742e-05 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+7 -------------------------------- + + Density error is +1.02122854865e-06 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+8 -------------------------------- + + Density error is +2.18773571078e-07 + + LCAO ALGORITHM --------------- ION=+7 ELEC=+9 -------------------------------- + + Density error is +2.22116842592e-08 + + charge density convergence is achieved + final etot is -219.735784823 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.26963854 +0.34863165 -0.50875001 + H2 +0.20224916 -0.18523732 -0.17183033 + H3 +0.14720853 -0.41304946 +0.093751788 + H4 +0.021358122 +0.38643922 +0.60170528 + C1 -0.10117728 -0.13678409 -0.014876721 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.422717 +0.503587 +0.380834 + +0.503587 -1.395927 +0.092188 + +0.380834 +0.092188 +1.483498 + TOTAL-PRESSURE: -0.111715 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0718057 -8.0751383 +0.0033325611 +175.38972 -0.014854205 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.014854205 Kbar +Virial Term is -0.11171508 Kbar +Kenetic Term is +0.09686087 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.39041289 +0.52449016 +0.33782427 ++0.52449016 -1.2673176 -0.01095026 ++0.33782427 -0.01095026 +1.6131679 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 7 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +73.8202 (SEC) + + + LCAO ALGORITHM --------------- ION=+8 ELEC=+1 -------------------------------- + + Density error is +0.00919292589727 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+2 -------------------------------- + + Density error is +0.00529181336351 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+3 -------------------------------- + + Density error is +0.00102378662099 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+4 -------------------------------- + + Density error is +0.000292003524195 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+5 -------------------------------- + + Density error is +6.52188257645e-05 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+6 -------------------------------- + + Density error is +8.74267370476e-06 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+7 -------------------------------- + + Density error is +9.48600578839e-07 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+8 -------------------------------- + + Density error is +2.11120475948e-07 + + LCAO ALGORITHM --------------- ION=+8 ELEC=+9 -------------------------------- + + Density error is +2.86059789261e-08 + + charge density convergence is achieved + final etot is -219.720782931 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.27762856 +0.36095387 -0.46908227 + H2 +0.38794236 -0.1415472 -0.17718222 + H3 +0.032174262 -0.6142604 +0.081111664 + H4 +0.32100776 -0.090928135 +1.2995176 + C1 -0.46349583 +0.48578187 -0.73436476 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.657859 +0.053115 +0.813456 + +0.053115 -1.303871 -0.572247 + +0.813456 -0.572247 +2.349941 + TOTAL-PRESSURE: +0.129404 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717336 -8.0745869 +0.0028533605 +150.16981 +0.21233668 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.21233668 Kbar +Virial Term is +0.12940377 Kbar +Kenetic Term is +0.082932906 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.62686977 +0.076499187 +0.78786397 ++0.076499187 -1.1628584 -0.6649731 ++0.78786397 -0.6649731 +2.4267382 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 8 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +83.9342 (SEC) + + + LCAO ALGORITHM --------------- ION=+9 ELEC=+1 -------------------------------- + + Density error is +0.007713887791 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+2 -------------------------------- + + Density error is +0.00445492051679 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+3 -------------------------------- + + Density error is +0.000652826863411 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+4 -------------------------------- + + Density error is +0.000179109721207 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+5 -------------------------------- + + Density error is +4.03144283334e-05 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+6 -------------------------------- + + Density error is +5.32422615421e-06 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+7 -------------------------------- + + Density error is +5.29269905627e-07 + + LCAO ALGORITHM --------------- ION=+9 ELEC=+8 -------------------------------- + + Density error is +8.70485438609e-08 + + charge density convergence is achieved + final etot is -219.715936156 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.27034601 +0.35599814 -0.36092128 + H2 +0.45455379 -0.081440622 -0.1641534 + H3 -0.039016138 -0.64204343 +0.060305695 + H4 +0.51365003 -0.39744236 +1.6437902 + C1 -0.65884168 +0.76492827 -1.1790212 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.694441 -0.248428 +1.071692 + -0.248428 -1.075977 -0.975550 + +1.071692 -0.975550 +2.649159 + TOTAL-PRESSURE: +0.292913 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071662 -8.0744088 +0.0027468436 +144.56393 +0.37275049 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.37275049 Kbar +Virial Term is +0.2929135 Kbar +Kenetic Term is +0.079836995 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.64643895 -0.2323384 +1.0809771 +-0.2323384 -0.93355434 -1.0412126 ++1.0809771 -1.0412126 +2.6982448 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 9 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +93.1435 (SEC) + + + LCAO ALGORITHM --------------- ION=+10 ELEC=+1 -------------------------------- + + Density error is +0.0079444897718 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+2 -------------------------------- + + Density error is +0.00461154262487 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+3 -------------------------------- + + Density error is +0.000405328881881 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+4 -------------------------------- + + Density error is +9.9503766106e-05 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+5 -------------------------------- + + Density error is +3.4297620295e-05 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+6 -------------------------------- + + Density error is +5.79310763837e-06 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+7 -------------------------------- + + Density error is +4.10866732144e-07 + + LCAO ALGORITHM --------------- ION=+10 ELEC=+8 -------------------------------- + + Density error is +7.38293022853e-08 + + charge density convergence is achieved + final etot is -219.744399677 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.2396308 +0.32316781 -0.20565452 + H2 +0.38396891 -0.015516614 -0.13113566 + H3 -0.061006475 -0.4816701 +0.034567303 + H4 +0.46916587 -0.37676232 +1.3941351 + C1 -0.5524975 +0.55078123 -1.0919122 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.572032 -0.286839 +0.983955 + -0.286839 -0.789218 -0.924012 + +0.983955 -0.924012 +2.131272 + TOTAL-PRESSURE: +0.256674 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071704 -8.0754548 +0.0037508895 +197.40596 +0.36569332 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.36569332 Kbar +Virial Term is +0.25667374 Kbar +Kenetic Term is +0.10901958 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.48785254 -0.28865149 +1.0509287 +-0.28865149 -0.63744515 -0.97805171 ++1.0509287 -0.97805171 +2.2223777 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 10 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +102.298 (SEC) + + + LCAO ALGORITHM --------------- ION=+11 ELEC=+1 -------------------------------- + + Density error is +0.0105730475162 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+2 -------------------------------- + + Density error is +0.00603667255008 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+3 -------------------------------- + + Density error is +0.00099838911328 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+4 -------------------------------- + + Density error is +0.000313946965752 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+5 -------------------------------- + + Density error is +7.13900215942e-05 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+6 -------------------------------- + + Density error is +9.11981841832e-06 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+7 -------------------------------- + + Density error is +7.23382108289e-07 + + LCAO ALGORITHM --------------- ION=+11 ELEC=+8 -------------------------------- + + Density error is +9.12533290445e-08 + + charge density convergence is achieved + final etot is -219.784525697 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.18040599 +0.25554359 -0.039113836 + H2 +0.1963462 +0.045581238 -0.080190901 + H3 -0.04243704 -0.16732197 +0.010013457 + H4 +0.20877376 -0.10841819 +0.6672478 + C1 -0.18227693 -0.025384655 -0.55795652 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.341092 -0.095476 +0.555929 + -0.095476 -0.420198 -0.497038 + +0.555929 -0.497038 +0.959300 + TOTAL-PRESSURE: +0.066003 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717839 -8.0769294 +0.0051455134 +270.80377 +0.21555759 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.21555759 Kbar +Virial Term is +0.066003274 Kbar +Kenetic Term is +0.14955432 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.22093209 -0.11619608 +0.67694233 +-0.11619608 -0.25144592 -0.55425856 ++0.67694233 -0.55425856 +1.1190508 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 11 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +111.5 (SEC) + + + LCAO ALGORITHM --------------- ION=+12 ELEC=+1 -------------------------------- + + Density error is +0.0120231167543 + + LCAO ALGORITHM --------------- ION=+12 ELEC=+2 -------------------------------- + + Density error is +0.00683157695909 + + LCAO ALGORITHM --------------- ION=+12 ELEC=+3 -------------------------------- + + Density error is +0.00121837523048 + + LCAO ALGORITHM --------------- ION=+12 ELEC=+4 -------------------------------- + + Density error is +0.000381705380789 + + LCAO ALGORITHM --------------- ION=+12 ELEC=+5 -------------------------------- + + Density error is +8.65673687865e-05 + + LCAO ALGORITHM --------------- ION=+12 ELEC=+6 -------------------------------- + + Density error is +1.06998939425e-05 + + LCAO ALGORITHM --------------- ION=+12 ELEC=+7 -------------------------------- + + Density error is +8.17488185301e-07 + + LCAO ALGORITHM --------------- ION=+12 ELEC=+8 -------------------------------- + + Density error is +6.0285135801e-08 + + charge density convergence is achieved + final etot is -219.79649753 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.094499335 +0.15473294 +0.10398065 + H2 -0.051339317 +0.094680891 -0.017422958 + H3 -0.0073816672 +0.21494657 -0.0071682118 + H4 -0.12116249 +0.19336089 -0.18141512 + C1 +0.2743828 -0.65772129 +0.10202563 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.052874 +0.172090 -0.039086 + +0.172090 +0.054937 +0.049524 + -0.039086 +0.049524 -0.408437 + TOTAL-PRESSURE: -0.135458 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717696 -8.0773694 +0.0055998278 +294.71393 +0.027300846 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.027300846 Kbar +Virial Term is -0.13545812 Kbar +Kenetic Term is +0.16275896 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.078057601 +0.14372442 +0.096499778 ++0.14372442 +0.23455713 -0.005456963 ++0.096499778 -0.005456963 -0.23071219 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 12 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +120.691 (SEC) + + + LCAO ALGORITHM --------------- ION=+13 ELEC=+1 -------------------------------- + + Density error is +0.0113903398574 + + LCAO ALGORITHM --------------- ION=+13 ELEC=+2 -------------------------------- + + Density error is +0.00646524632395 + + LCAO ALGORITHM --------------- ION=+13 ELEC=+3 -------------------------------- + + Density error is +0.00109369501479 + + LCAO ALGORITHM --------------- ION=+13 ELEC=+4 -------------------------------- + + Density error is +0.000342999431486 + + LCAO ALGORITHM --------------- ION=+13 ELEC=+5 -------------------------------- + + Density error is +7.82621208785e-05 + + LCAO ALGORITHM --------------- ION=+13 ELEC=+6 -------------------------------- + + Density error is +1.02354555294e-05 + + LCAO ALGORITHM --------------- ION=+13 ELEC=+7 -------------------------------- + + Density error is +8.41601930902e-07 + + LCAO ALGORITHM --------------- ION=+13 ELEC=+8 -------------------------------- + + Density error is +1.21152710975e-07 + + LCAO ALGORITHM --------------- ION=+13 ELEC=+9 -------------------------------- + + Density error is +1.83841138244e-08 + + charge density convergence is achieved + final etot is -219.773960174 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.0091443214 +0.031332511 +0.20238288 + H2 -0.27544938 +0.13143243 +0.046753649 + H3 +0.0068840631 +0.53705559 -0.014536788 + H4 -0.38811541 +0.38037735 -0.86598637 + C1 +0.64753641 -1.0801979 +0.63138663 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.203998 +0.349731 -0.602720 + +0.349731 +0.534026 +0.500381 + -0.602720 +0.500381 -1.552086 + TOTAL-PRESSURE: -0.271354 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0716756 -8.0765412 +0.0048655893 +256.07162 -0.12993544 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.12993544 Kbar +Virial Term is -0.27135376 Kbar +Kenetic Term is +0.14141832 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.31537779 +0.32515483 -0.49734841 ++0.32515483 +0.71747895 +0.45399915 +-0.49734841 +0.45399915 -1.4226631 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 13 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +130.769 (SEC) + + + LCAO ALGORITHM --------------- ION=+14 ELEC=+1 -------------------------------- + + Density error is +0.00942629832898 + + LCAO ALGORITHM --------------- ION=+14 ELEC=+2 -------------------------------- + + Density error is +0.00537092628233 + + LCAO ALGORITHM --------------- ION=+14 ELEC=+3 -------------------------------- + + Density error is +0.000775652239956 + + LCAO ALGORITHM --------------- ION=+14 ELEC=+4 -------------------------------- + + Density error is +0.00023970218496 + + LCAO ALGORITHM --------------- ION=+14 ELEC=+5 -------------------------------- + + Density error is +5.44847222092e-05 + + LCAO ALGORITHM --------------- ION=+14 ELEC=+6 -------------------------------- + + Density error is +8.14531931075e-06 + + LCAO ALGORITHM --------------- ION=+14 ELEC=+7 -------------------------------- + + Density error is +6.8318183936e-07 + + LCAO ALGORITHM --------------- ION=+14 ELEC=+8 -------------------------------- + + Density error is +1.06008257122e-07 + + LCAO ALGORITHM --------------- ION=+14 ELEC=+9 -------------------------------- + + Density error is +1.32247714122e-08 + + charge density convergence is achieved + final etot is -219.743681798 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.11675811 -0.097909313 +0.25269787 + H2 -0.39241662 +0.16183554 +0.099727954 + H3 -0.033836789 +0.67406599 -0.014608013 + H4 -0.53065272 +0.41304844 -1.2682843 + C1 +0.84014802 -1.1510407 +0.93046644 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.320681 +0.328253 -0.998025 + +0.328253 +0.835090 +0.754158 + -0.998025 +0.754158 -2.246469 + TOTAL-PRESSURE: -0.363566 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0715908 -8.0754285 +0.0038376762 +201.97347 -0.25202373 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.25202373 Kbar +Virial Term is -0.36356577 Kbar +Kenetic Term is +0.11154204 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.39930911 +0.30927033 -0.94276772 ++0.30927033 +1.0271621 +0.70581002 +-0.94276772 +0.70581002 -2.1825424 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 14 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +140.887 (SEC) + + + LCAO ALGORITHM --------------- ION=+15 ELEC=+1 -------------------------------- + + Density error is +0.00799666754246 + + LCAO ALGORITHM --------------- ION=+15 ELEC=+2 -------------------------------- + + Density error is +0.00461823069251 + + LCAO ALGORITHM --------------- ION=+15 ELEC=+3 -------------------------------- + + Density error is +0.000350799832672 + + LCAO ALGORITHM --------------- ION=+15 ELEC=+4 -------------------------------- + + Density error is +0.000129906143333 + + LCAO ALGORITHM --------------- ION=+15 ELEC=+5 -------------------------------- + + Density error is +3.07671552071e-05 + + LCAO ALGORITHM --------------- ION=+15 ELEC=+6 -------------------------------- + + Density error is +3.60823570261e-06 + + LCAO ALGORITHM --------------- ION=+15 ELEC=+7 -------------------------------- + + Density error is +3.65557830912e-07 + + LCAO ALGORITHM --------------- ION=+15 ELEC=+8 -------------------------------- + + Density error is +4.56654901405e-08 + + charge density convergence is achieved + final etot is -219.731648151 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.21301289 -0.21450032 +0.26687325 + H2 -0.35716222 +0.19231798 +0.13125731 + H3 -0.13577219 +0.57397332 -0.012587123 + H4 -0.53032574 +0.30270552 -1.3631139 + C1 +0.81024726 -0.8544965 +0.97757045 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.245487 +0.080276 -1.146927 + +0.080276 +0.844540 +0.781484 + -1.146927 +0.781484 -2.419591 + TOTAL-PRESSURE: -0.443188 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0715672 -8.0749862 +0.003419064 +179.94229 -0.3438132 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.3438132 Kbar +Virial Term is -0.44318827 Kbar +Kenetic Term is +0.099375077 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.29931993 +0.059991188 -1.1331992 ++0.059991188 +1.0520856 +0.7107042 +-1.1331992 +0.7107042 -2.3828451 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 15 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +150.054 (SEC) + + + LCAO ALGORITHM --------------- ION=+16 ELEC=+1 -------------------------------- + + Density error is +0.00871602522046 + + LCAO ALGORITHM --------------- ION=+16 ELEC=+2 -------------------------------- + + Density error is +0.00502074955074 + + LCAO ALGORITHM --------------- ION=+16 ELEC=+3 -------------------------------- + + Density error is +0.000382803246549 + + LCAO ALGORITHM --------------- ION=+16 ELEC=+4 -------------------------------- + + Density error is +9.41357680288e-05 + + LCAO ALGORITHM --------------- ION=+16 ELEC=+5 -------------------------------- + + Density error is +3.14694625596e-05 + + LCAO ALGORITHM --------------- ION=+16 ELEC=+6 -------------------------------- + + Density error is +5.34793388933e-06 + + LCAO ALGORITHM --------------- ION=+16 ELEC=+7 -------------------------------- + + Density error is +5.87615843592e-07 + + LCAO ALGORITHM --------------- ION=+16 ELEC=+8 -------------------------------- + + Density error is +7.3522606176e-08 + + charge density convergence is achieved + final etot is -219.739955795 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.28450695 -0.30317179 +0.26428798 + H2 -0.18742121 +0.22246843 +0.1379063 + H3 -0.26849921 +0.29073657 -0.012382036 + H4 -0.37725364 +0.067364319 -1.1440987 + C1 +0.5486671 -0.27739753 +0.75428645 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.038223 -0.341662 -1.008109 + -0.341662 +0.603925 +0.583901 + -1.008109 +0.583901 -2.075733 + TOTAL-PRESSURE: -0.477861 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071594 -8.0752915 +0.0036975626 +194.59942 -0.37039185 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.37039185 Kbar +Virial Term is -0.47786149 Kbar +Kenetic Term is +0.10746964 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.084696691 -0.37051431 -1.0151735 +-0.37051431 +0.81525796 +0.4811139 +-1.0151735 +0.4811139 -2.0111302 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 16 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +159.257 (SEC) + + + LCAO ALGORITHM --------------- ION=+17 ELEC=+1 -------------------------------- + + Density error is +0.010000045752 + + LCAO ALGORITHM --------------- ION=+17 ELEC=+2 -------------------------------- + + Density error is +0.00572000885427 + + LCAO ALGORITHM --------------- ION=+17 ELEC=+3 -------------------------------- + + Density error is +0.000691099098093 + + LCAO ALGORITHM --------------- ION=+17 ELEC=+4 -------------------------------- + + Density error is +0.000247203719372 + + LCAO ALGORITHM --------------- ION=+17 ELEC=+5 -------------------------------- + + Density error is +5.97422115711e-05 + + LCAO ALGORITHM --------------- ION=+17 ELEC=+6 -------------------------------- + + Density error is +8.17218451423e-06 + + LCAO ALGORITHM --------------- ION=+17 ELEC=+7 -------------------------------- + + Density error is +8.55090445618e-07 + + LCAO ALGORITHM --------------- ION=+17 ELEC=+8 -------------------------------- + + Density error is +1.6604817227e-07 + + LCAO ALGORITHM --------------- ION=+17 ELEC=+9 -------------------------------- + + Density error is +1.37049134603e-08 + + charge density convergence is achieved + final etot is -219.749144669 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.32299514 -0.35616389 +0.26074567 + H2 +0.047885601 +0.24305921 +0.12417544 + H3 -0.38433548 -0.056669641 -0.014156418 + H4 -0.066574723 -0.27185032 -0.61761815 + C1 +0.080029468 +0.44162465 +0.24685346 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.158264 -0.833761 -0.582314 + -0.833761 +0.267465 +0.193819 + -0.582314 +0.193819 -1.278703 + TOTAL-PRESSURE: -0.389834 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071621 -8.0756292 +0.0040081837 +210.94713 -0.27333613 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.27333613 Kbar +Virial Term is -0.38983397 Kbar +Kenetic Term is +0.11649784 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.10422827 -0.86900873 -0.5978328 +-0.86900873 +0.44825574 +0.076192877 +-0.5978328 +0.076192877 -1.1640359 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 17 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +169.292 (SEC) + + + LCAO ALGORITHM --------------- ION=+18 ELEC=+1 -------------------------------- + + Density error is +0.0102568207387 + + LCAO ALGORITHM --------------- ION=+18 ELEC=+2 -------------------------------- + + Density error is +0.00587620323778 + + LCAO ALGORITHM --------------- ION=+18 ELEC=+3 -------------------------------- + + Density error is +0.00102720124737 + + LCAO ALGORITHM --------------- ION=+18 ELEC=+4 -------------------------------- + + Density error is +0.000305712336223 + + LCAO ALGORITHM --------------- ION=+18 ELEC=+5 -------------------------------- + + Density error is +6.82969068348e-05 + + LCAO ALGORITHM --------------- ION=+18 ELEC=+6 -------------------------------- + + Density error is +8.65667315745e-06 + + LCAO ALGORITHM --------------- ION=+18 ELEC=+7 -------------------------------- + + Density error is +8.80114308243e-07 + + LCAO ALGORITHM --------------- ION=+18 ELEC=+8 -------------------------------- + + Density error is +1.97337602096e-07 + + LCAO ALGORITHM --------------- ION=+18 ELEC=+9 -------------------------------- + + Density error is +4.57780688754e-08 + + charge density convergence is achieved + final etot is -219.739186467 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.3271577 -0.37486462 +0.25950264 + H2 +0.26483685 +0.24068022 +0.099635807 + H3 -0.44495763 -0.35316146 -0.015051229 + H4 +0.36380387 -0.66115079 +0.12706181 + C1 -0.51084078 +1.1484967 -0.47114903 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.213051 -1.271123 +0.042696 + -1.271123 -0.007029 -0.294629 + +0.042696 -0.294629 -0.215987 + TOTAL-PRESSURE: -0.145355 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0715855 -8.0752633 +0.0036777456 +193.55647 -0.03846178 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.03846178 Kbar +Virial Term is -0.14535543 Kbar +Kenetic Term is +0.10689366 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.1390153 -1.3003428 +0.014726915 +-1.3003428 +0.10831993 -0.38873049 ++0.014726915 -0.38873049 -0.084689964 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 18 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +179.339 (SEC) + + + LCAO ALGORITHM --------------- ION=+19 ELEC=+1 -------------------------------- + + Density error is +0.0091847022389 + + LCAO ALGORITHM --------------- ION=+19 ELEC=+2 -------------------------------- + + Density error is +0.00520099962037 + + LCAO ALGORITHM --------------- ION=+19 ELEC=+3 -------------------------------- + + Density error is +0.00112002730671 + + LCAO ALGORITHM --------------- ION=+19 ELEC=+4 -------------------------------- + + Density error is +0.000262868222509 + + LCAO ALGORITHM --------------- ION=+19 ELEC=+5 -------------------------------- + + Density error is +5.66432128795e-05 + + LCAO ALGORITHM --------------- ION=+19 ELEC=+6 -------------------------------- + + Density error is +7.3062060233e-06 + + LCAO ALGORITHM --------------- ION=+19 ELEC=+7 -------------------------------- + + Density error is +7.09877260357e-07 + + LCAO ALGORITHM --------------- ION=+19 ELEC=+8 -------------------------------- + + Density error is +1.89788945317e-07 + + LCAO ALGORITHM --------------- ION=+19 ELEC=+9 -------------------------------- + + Density error is +4.93973371939e-08 + + charge density convergence is achieved + final etot is -219.71613306 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.30166066 -0.36729462 +0.25059851 + H2 +0.39550626 +0.20408245 +0.074351354 + H3 -0.43294442 -0.52395792 -0.011753754 + H4 +0.77152397 -0.97648625 +0.82274762 + C1 -1.0357465 +1.6636563 -1.1359437 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.105366 -1.515788 +0.640728 + -1.515788 -0.137357 -0.702149 + +0.640728 -0.702149 +0.730151 + TOTAL-PRESSURE: +0.162476 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0714763 -8.0744161 +0.0029397918 +154.71862 +0.24792067 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.24792067 Kbar +Virial Term is +0.16247564 Kbar +Kenetic Term is +0.085445032 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.010871161 -1.5322104 +0.59746362 +-1.5322104 -0.091044074 -0.74571791 ++0.59746362 -0.74571791 +0.82393493 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 19 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +189.451 (SEC) + + + LCAO ALGORITHM --------------- ION=+20 ELEC=+1 -------------------------------- + + Density error is +0.00757697865613 + + LCAO ALGORITHM --------------- ION=+20 ELEC=+2 -------------------------------- + + Density error is +0.00427497617302 + + LCAO ALGORITHM --------------- ION=+20 ELEC=+3 -------------------------------- + + Density error is +0.000674829117538 + + LCAO ALGORITHM --------------- ION=+20 ELEC=+4 -------------------------------- + + Density error is +0.000132661525188 + + LCAO ALGORITHM --------------- ION=+20 ELEC=+5 -------------------------------- + + Density error is +2.8351052372e-05 + + LCAO ALGORITHM --------------- ION=+20 ELEC=+6 -------------------------------- + + Density error is +3.98753802293e-06 + + LCAO ALGORITHM --------------- ION=+20 ELEC=+7 -------------------------------- + + Density error is +2.93627118281e-07 + + LCAO ALGORITHM --------------- ION=+20 ELEC=+8 -------------------------------- + + Density error is +7.98462655779e-08 + + charge density convergence is achieved + final etot is -219.714197227 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.25378886 -0.34257276 +0.22089564 + H2 +0.40141367 +0.12791478 +0.055637789 + H3 -0.34906111 -0.53382447 -0.0025389591 + H4 +0.92441146 -1.0501409 +1.0896821 + C1 -1.2305529 +1.7986233 -1.3636765 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.054856 -1.435856 +0.902407 + -1.435856 -0.120794 -0.821672 + +0.902407 -0.821672 +1.105786 + TOTAL-PRESSURE: +0.346616 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0714135 -8.0743449 +0.0029314474 +154.27946 +0.43181837 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.43181837 Kbar +Virial Term is +0.34661587 Kbar +Kenetic Term is +0.085202501 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.24972286 -1.4553505 +0.86551266 +-1.4553505 -0.10484073 -0.82962593 ++0.86551266 -0.82962593 +1.150573 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 20 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +198.641 (SEC) + + + LCAO ALGORITHM --------------- ION=+21 ELEC=+1 -------------------------------- + + Density error is +0.00836947057682 + + LCAO ALGORITHM --------------- ION=+21 ELEC=+2 -------------------------------- + + Density error is +0.00483558746169 + + LCAO ALGORITHM --------------- ION=+21 ELEC=+3 -------------------------------- + + Density error is +0.000437605641106 + + LCAO ALGORITHM --------------- ION=+21 ELEC=+4 -------------------------------- + + Density error is +9.93465004977e-05 + + LCAO ALGORITHM --------------- ION=+21 ELEC=+5 -------------------------------- + + Density error is +3.31238714846e-05 + + LCAO ALGORITHM --------------- ION=+21 ELEC=+6 -------------------------------- + + Density error is +5.65782977749e-06 + + LCAO ALGORITHM --------------- ION=+21 ELEC=+7 -------------------------------- + + Density error is +5.01848267613e-07 + + LCAO ALGORITHM --------------- ION=+21 ELEC=+8 -------------------------------- + + Density error is +7.78940038013e-08 + + charge density convergence is achieved + final etot is -219.748068804 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.18978247 -0.30571735 +0.16844929 + H2 +0.27877601 +0.014049592 +0.047190752 + H3 -0.20677395 -0.37872403 +0.012291529 + H4 +0.68892456 -0.80791927 +0.76986455 + C1 -0.95070909 +1.4783111 -0.99779612 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.136049 -0.982708 +0.665947 + -0.982708 +0.019409 -0.575433 + +0.665947 -0.575433 +0.756773 + TOTAL-PRESSURE: +0.304077 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0714745 -8.0755897 +0.0041151758 +216.57803 +0.42368436 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.42368436 Kbar +Virial Term is +0.30407679 Kbar +Kenetic Term is +0.11960756 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.43045659 -1.0315284 +0.66377579 +-1.0315284 +0.055152699 -0.58616197 ++0.66377579 -0.58616197 +0.78544377 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 21 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +207.799 (SEC) + + + LCAO ALGORITHM --------------- ION=+22 ELEC=+1 -------------------------------- + + Density error is +0.0106448121991 + + LCAO ALGORITHM --------------- ION=+22 ELEC=+2 -------------------------------- + + Density error is +0.00609071121087 + + LCAO ALGORITHM --------------- ION=+22 ELEC=+3 -------------------------------- + + Density error is +0.000906907402693 + + LCAO ALGORITHM --------------- ION=+22 ELEC=+4 -------------------------------- + + Density error is +0.000300083644774 + + LCAO ALGORITHM --------------- ION=+22 ELEC=+5 -------------------------------- + + Density error is +7.18279839431e-05 + + LCAO ALGORITHM --------------- ION=+22 ELEC=+6 -------------------------------- + + Density error is +8.66207864727e-06 + + LCAO ALGORITHM --------------- ION=+22 ELEC=+7 -------------------------------- + + Density error is +8.04672200808e-07 + + LCAO ALGORITHM --------------- ION=+22 ELEC=+8 -------------------------------- + + Density error is +6.14931035005e-08 + + charge density convergence is achieved + final etot is -219.783038946 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.11319439 -0.25623509 +0.10639487 + H2 +0.063665783 -0.12689607 +0.048442261 + H3 -0.030009671 -0.090587932 +0.030659095 + H4 +0.18426712 -0.35735627 +0.11230614 + C1 -0.33111762 +0.83107536 -0.29780236 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.105167 -0.258333 +0.079906 + -0.258333 +0.262118 -0.096904 + +0.079906 -0.096904 -0.010005 + TOTAL-PRESSURE: +0.119093 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071521 -8.0768748 +0.0053538559 +281.76865 +0.27470308 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.27470308 Kbar +Virial Term is +0.11909329 Kbar +Kenetic Term is +0.15560979 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.46546827 -0.34224613 +0.10530692 +-0.34224613 +0.33471615 -0.12503786 ++0.10530692 -0.12503786 +0.023924828 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 22 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +216.972 (SEC) + + + LCAO ALGORITHM --------------- ION=+23 ELEC=+1 -------------------------------- + + Density error is +0.0113822638526 + + LCAO ALGORITHM --------------- ION=+23 ELEC=+2 -------------------------------- + + Density error is +0.00649905843767 + + LCAO ALGORITHM --------------- ION=+23 ELEC=+3 -------------------------------- + + Density error is +0.00105836362225 + + LCAO ALGORITHM --------------- ION=+23 ELEC=+4 -------------------------------- + + Density error is +0.000340820337792 + + LCAO ALGORITHM --------------- ION=+23 ELEC=+5 -------------------------------- + + Density error is +7.79669468862e-05 + + LCAO ALGORITHM --------------- ION=+23 ELEC=+6 -------------------------------- + + Density error is +9.70324103363e-06 + + LCAO ALGORITHM --------------- ION=+23 ELEC=+7 -------------------------------- + + Density error is +8.86838952928e-07 + + LCAO ALGORITHM --------------- ION=+23 ELEC=+8 -------------------------------- + + Density error is +4.36087297306e-08 + + charge density convergence is achieved + final etot is -219.783537258 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.026105942 -0.19126597 +0.05120133 + H2 -0.16851441 -0.27345839 +0.052424113 + H3 +0.14873957 +0.24850771 +0.048741336 + H4 -0.34909233 +0.11955805 -0.51016917 + C1 +0.34276123 +0.096658608 +0.35780239 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.008204 +0.533477 -0.545269 + +0.533477 +0.540446 +0.391926 + -0.545269 +0.391926 -0.747176 + TOTAL-PRESSURE: -0.071645 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0714513 -8.0768931 +0.0054418515 +286.39978 +0.086522772 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.086522772 Kbar +Virial Term is -0.071644612 Kbar +Kenetic Term is +0.15816738 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.3412581 +0.43449295 -0.53050572 ++0.43449295 +0.62879844 +0.36224567 +-0.53050572 +0.36224567 -0.71048822 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 23 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +226.123 (SEC) + + + LCAO ALGORITHM --------------- ION=+24 ELEC=+1 -------------------------------- + + Density error is +0.0103801098019 + + LCAO ALGORITHM --------------- ION=+24 ELEC=+2 -------------------------------- + + Density error is +0.00592291709749 + + LCAO ALGORITHM --------------- ION=+24 ELEC=+3 -------------------------------- + + Density error is +0.000945784304714 + + LCAO ALGORITHM --------------- ION=+24 ELEC=+4 -------------------------------- + + Density error is +0.000283651053208 + + LCAO ALGORITHM --------------- ION=+24 ELEC=+5 -------------------------------- + + Density error is +6.20119832696e-05 + + LCAO ALGORITHM --------------- ION=+24 ELEC=+6 -------------------------------- + + Density error is +8.23299741865e-06 + + LCAO ALGORITHM --------------- ION=+24 ELEC=+7 -------------------------------- + + Density error is +8.29503006688e-07 + + LCAO ALGORITHM --------------- ION=+24 ELEC=+8 -------------------------------- + + Density error is +6.05911781812e-08 + + charge density convergence is achieved + final etot is -219.756318464 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.068151476 -0.11045363 +0.009109499 + H2 -0.32240512 -0.39451827 +0.045424221 + H3 +0.29639344 +0.50983426 +0.061502136 + H4 -0.74371568 +0.49891852 -0.88985954 + C1 +0.83787884 -0.50378088 +0.77382369 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.201390 +1.193794 -0.964207 + +1.193794 +0.705494 +0.732554 + -0.964207 +0.732554 -1.184382 + TOTAL-PRESSURE: -0.226759 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0713275 -8.0758929 +0.0045653716 +240.27143 -0.094066884 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.094066884 Kbar +Virial Term is -0.22675938 Kbar +Kenetic Term is +0.1326925 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.071055083 +1.1046539 -0.98625966 ++1.1046539 +0.78565661 +0.71560873 +-0.98625966 +0.71560873 -1.1389123 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 24 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +235.287 (SEC) + + + LCAO ALGORITHM --------------- ION=+25 ELEC=+1 -------------------------------- + + Density error is +0.00879525705734 + + LCAO ALGORITHM --------------- ION=+25 ELEC=+2 -------------------------------- + + Density error is +0.00497427459826 + + LCAO ALGORITHM --------------- ION=+25 ELEC=+3 -------------------------------- + + Density error is +0.000789615844763 + + LCAO ALGORITHM --------------- ION=+25 ELEC=+4 -------------------------------- + + Density error is +0.000169377555993 + + LCAO ALGORITHM --------------- ION=+25 ELEC=+5 -------------------------------- + + Density error is +3.23729772075e-05 + + LCAO ALGORITHM --------------- ION=+25 ELEC=+6 -------------------------------- + + Density error is +4.61917968156e-06 + + LCAO ALGORITHM --------------- ION=+25 ELEC=+7 -------------------------------- + + Density error is +5.19557818208e-07 + + LCAO ALGORITHM --------------- ION=+25 ELEC=+8 -------------------------------- + + Density error is +9.89644960728e-08 + + charge density convergence is achieved + final etot is -219.73296236 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.16343805 -0.018528179 -0.02614153 + H2 -0.32531236 -0.45823382 +0.012995643 + H3 +0.39303272 +0.56918051 +0.064390756 + H4 -0.93591514 +0.7312984 -0.98400329 + C1 +1.0316328 -0.82371691 +0.93275842 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.482950 +1.592359 -1.061997 + +1.592359 +0.596711 +0.862230 + -1.061997 +0.862230 -1.246138 + TOTAL-PRESSURE: -0.377459 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712432 -8.0750345 +0.0037912895 +199.53218 -0.26726521 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.26726521 Kbar +Virial Term is -0.37745902 Kbar +Kenetic Term is +0.11019381 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.30704893 +1.5261461 -1.1119794 ++1.5261461 +0.67136743 +0.84987001 +-1.1119794 +0.84987001 -1.1661141 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 25 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +244.48 (SEC) + + + LCAO ALGORITHM --------------- ION=+26 ELEC=+1 -------------------------------- + + Density error is +0.00832136712912 + + LCAO ALGORITHM --------------- ION=+26 ELEC=+2 -------------------------------- + + Density error is +0.00471127975059 + + LCAO ALGORITHM --------------- ION=+26 ELEC=+3 -------------------------------- + + Density error is +0.000731652795852 + + LCAO ALGORITHM --------------- ION=+26 ELEC=+4 -------------------------------- + + Density error is +0.000188986890224 + + LCAO ALGORITHM --------------- ION=+26 ELEC=+5 -------------------------------- + + Density error is +3.99527532595e-05 + + LCAO ALGORITHM --------------- ION=+26 ELEC=+6 -------------------------------- + + Density error is +7.41443061204e-06 + + LCAO ALGORITHM --------------- ION=+26 ELEC=+7 -------------------------------- + + Density error is +4.48827150006e-07 + + LCAO ALGORITHM --------------- ION=+26 ELEC=+8 -------------------------------- + + Density error is +9.25246075429e-08 + + charge density convergence is achieved + final etot is -219.73297106 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.25167357 +0.075881096 -0.065592333 + H2 -0.17021281 -0.44631789 -0.049576691 + H3 +0.43921516 +0.38691379 +0.055488358 + H4 -0.90798207 +0.80072708 -0.80958586 + C1 +0.89065329 -0.81720408 +0.86926653 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.795491 +1.676533 -0.816204 + +1.676533 +0.174924 +0.774708 + -0.816204 +0.774708 -0.948990 + TOTAL-PRESSURE: -0.523185 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712297 -8.0750349 +0.0038051035 +200.2592 -0.4125901 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.4125901 Kbar +Virial Term is -0.52318541 Kbar +Kenetic Term is +0.11059531 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.69503801 +1.6311041 -0.8623783 ++1.6311041 +0.26775775 +0.74344461 +-0.8623783 +0.74344461 -0.81049004 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 26 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +253.62 (SEC) + + + LCAO ALGORITHM --------------- ION=+27 ELEC=+1 -------------------------------- + + Density error is +0.00957317104993 + + LCAO ALGORITHM --------------- ION=+27 ELEC=+2 -------------------------------- + + Density error is +0.00539630556961 + + LCAO ALGORITHM --------------- ION=+27 ELEC=+3 -------------------------------- + + Density error is +0.000794292095194 + + LCAO ALGORITHM --------------- ION=+27 ELEC=+4 -------------------------------- + + Density error is +0.000179908767375 + + LCAO ALGORITHM --------------- ION=+27 ELEC=+5 -------------------------------- + + Density error is +5.92419341259e-05 + + LCAO ALGORITHM --------------- ION=+27 ELEC=+6 -------------------------------- + + Density error is +9.93461983406e-06 + + LCAO ALGORITHM --------------- ION=+27 ELEC=+7 -------------------------------- + + Density error is +8.29874416266e-07 + + LCAO ALGORITHM --------------- ION=+27 ELEC=+8 -------------------------------- + + Density error is +1.51622080117e-07 + + LCAO ALGORITHM --------------- ION=+27 ELEC=+9 -------------------------------- + + Density error is +1.6909381924e-08 + + charge density convergence is achieved + final etot is -219.747764178 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.32465218 +0.16325416 -0.11555547 + H2 +0.079468914 -0.36336622 -0.13131185 + H3 +0.44792787 +0.039446429 +0.036724944 + H4 -0.64806122 +0.69714661 -0.38753383 + C1 +0.44531662 -0.53648097 +0.59767619 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.995393 +1.452295 -0.260549 + +1.452295 -0.420215 +0.487549 + -0.260549 +0.487549 -0.343238 + TOTAL-PRESSURE: -0.586282 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712518 -8.0755785 +0.0043266932 +227.71 -0.46052641 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.46052641 Kbar +Virial Term is -0.58628172 Kbar +Kenetic Term is +0.12575531 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.93745301 +1.4155116 -0.27720594 ++1.4155116 -0.2911572 +0.42028132 +-0.27720594 +0.42028132 -0.15296901 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 27 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +263.677 (SEC) + + + LCAO ALGORITHM --------------- ION=+28 ELEC=+1 -------------------------------- + + Density error is +0.0105608386219 + + LCAO ALGORITHM --------------- ION=+28 ELEC=+2 -------------------------------- + + Density error is +0.00600462943786 + + LCAO ALGORITHM --------------- ION=+28 ELEC=+3 -------------------------------- + + Density error is +0.00102514529174 + + LCAO ALGORITHM --------------- ION=+28 ELEC=+4 -------------------------------- + + Density error is +0.00029619220588 + + LCAO ALGORITHM --------------- ION=+28 ELEC=+5 -------------------------------- + + Density error is +7.98615289611e-05 + + LCAO ALGORITHM --------------- ION=+28 ELEC=+6 -------------------------------- + + Density error is +1.13485884005e-05 + + LCAO ALGORITHM --------------- ION=+28 ELEC=+7 -------------------------------- + + Density error is +1.05704893256e-06 + + LCAO ALGORITHM --------------- ION=+28 ELEC=+8 -------------------------------- + + Density error is +2.20233593525e-07 + + LCAO ALGORITHM --------------- ION=+28 ELEC=+9 -------------------------------- + + Density error is +2.35274994668e-08 + + charge density convergence is achieved + final etot is -219.752335497 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.37500412 +0.23549468 -0.17244475 + H2 +0.32825721 -0.2336667 -0.20993704 + H3 +0.4306757 -0.3332529 +0.01299024 + H4 -0.16272574 +0.4257232 +0.24052416 + C1 -0.22120304 -0.094298271 +0.12886739 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.929305 +0.974224 +0.512998 + +0.974224 -0.955760 +0.047063 + +0.512998 +0.047063 +0.473801 + TOTAL-PRESSURE: -0.470422 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712453 -8.0757465 +0.004501195 +236.89387 -0.33959448 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.33959448 Kbar +Virial Term is -0.47042169 Kbar +Kenetic Term is +0.13082721 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.8919802 +0.93470667 +0.52257784 ++0.93470667 -0.79424415 -0.048437265 ++0.52257784 -0.048437265 +0.66744091 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 28 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +273.745 (SEC) + + + LCAO ALGORITHM --------------- ION=+29 ELEC=+1 -------------------------------- + + Density error is +0.0104043766629 + + LCAO ALGORITHM --------------- ION=+29 ELEC=+2 -------------------------------- + + Density error is +0.00592414192079 + + LCAO ALGORITHM --------------- ION=+29 ELEC=+3 -------------------------------- + + Density error is +0.00131444296506 + + LCAO ALGORITHM --------------- ION=+29 ELEC=+4 -------------------------------- + + Density error is +0.000361390144239 + + LCAO ALGORITHM --------------- ION=+29 ELEC=+5 -------------------------------- + + Density error is +7.97474588908e-05 + + LCAO ALGORITHM --------------- ION=+29 ELEC=+6 -------------------------------- + + Density error is +1.08396547746e-05 + + LCAO ALGORITHM --------------- ION=+29 ELEC=+7 -------------------------------- + + Density error is +1.08267578729e-06 + + LCAO ALGORITHM --------------- ION=+29 ELEC=+8 -------------------------------- + + Density error is +2.77326682727e-07 + + LCAO ALGORITHM --------------- ION=+29 ELEC=+9 -------------------------------- + + Density error is +5.00991437407e-08 + + charge density convergence is achieved + final etot is -219.73257595 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.39619761 +0.28682173 -0.22364868 + H2 +0.4934893 -0.089697952 -0.26208004 + H3 +0.39140431 -0.60297753 -0.01014872 + H4 +0.45424515 +0.054459579 +0.94109042 + C1 -0.94294115 +0.35139417 -0.44521297 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.563474 +0.369559 +1.315752 + +0.369559 -1.253876 -0.435304 + +1.315752 -0.435304 +1.307124 + TOTAL-PRESSURE: -0.170075 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0711563 -8.0750203 +0.0038640358 +203.36075 -0.057766908 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.057766908 Kbar +Virial Term is -0.17007509 Kbar +Kenetic Term is +0.11230818 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.53456754 +0.32403679 +1.3250484 ++0.32403679 -1.0787426 -0.52814927 ++1.3250484 -0.52814927 +1.4400094 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 29 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +283.819 (SEC) + + + LCAO ALGORITHM --------------- ION=+30 ELEC=+1 -------------------------------- + + Density error is +0.00902236019177 + + LCAO ALGORITHM --------------- ION=+30 ELEC=+2 -------------------------------- + + Density error is +0.00495420788873 + + LCAO ALGORITHM --------------- ION=+30 ELEC=+3 -------------------------------- + + Density error is +0.00132007001858 + + LCAO ALGORITHM --------------- ION=+30 ELEC=+4 -------------------------------- + + Density error is +0.000274135195554 + + LCAO ALGORITHM --------------- ION=+30 ELEC=+5 -------------------------------- + + Density error is +5.67270063127e-05 + + LCAO ALGORITHM --------------- ION=+30 ELEC=+6 -------------------------------- + + Density error is +8.39928370921e-06 + + LCAO ALGORITHM --------------- ION=+30 ELEC=+7 -------------------------------- + + Density error is +8.23303697568e-07 + + LCAO ALGORITHM --------------- ION=+30 ELEC=+8 -------------------------------- + + Density error is +2.47950164648e-07 + + LCAO ALGORITHM --------------- ION=+30 ELEC=+9 -------------------------------- + + Density error is +5.38409696072e-08 + + charge density convergence is achieved + final etot is -219.70843982 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.38285788 +0.31392342 -0.25349235 + H2 +0.52700825 +0.038304249 -0.27116874 + H3 +0.32895173 -0.68954027 -0.027903031 + H4 +0.95568014 -0.24664574 +1.4393306 + C1 -1.4287822 +0.58395834 -0.88676645 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.069511 -0.143112 +1.845978 + -0.143112 -1.275918 -0.769745 + +1.845978 -0.769745 +1.856970 + TOTAL-PRESSURE: +0.170514 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0710238 -8.0741333 +0.0031095741 +163.65411 +0.2608935 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.2608935 Kbar +Virial Term is +0.17051375 Kbar +Kenetic Term is +0.090379753 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.022536236 -0.19687368 +1.8446899 +-0.19687368 -1.1014372 -0.83332287 ++1.8446899 -0.83332287 +1.906654 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 30 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +293.912 (SEC) + + + LCAO ALGORITHM --------------- ION=+31 ELEC=+1 -------------------------------- + + Density error is +0.00761096827854 + + LCAO ALGORITHM --------------- ION=+31 ELEC=+2 -------------------------------- + + Density error is +0.00421001272054 + + LCAO ALGORITHM --------------- ION=+31 ELEC=+3 -------------------------------- + + Density error is +0.000733561530224 + + LCAO ALGORITHM --------------- ION=+31 ELEC=+4 -------------------------------- + + Density error is +0.000106943082105 + + LCAO ALGORITHM --------------- ION=+31 ELEC=+5 -------------------------------- + + Density error is +1.85601098302e-05 + + LCAO ALGORITHM --------------- ION=+31 ELEC=+6 -------------------------------- + + Density error is +2.83947118374e-06 + + LCAO ALGORITHM --------------- ION=+31 ELEC=+7 -------------------------------- + + Density error is +3.14037947184e-07 + + LCAO ALGORITHM --------------- ION=+31 ELEC=+8 -------------------------------- + + Density error is +1.07217568817e-07 + + LCAO ALGORITHM --------------- ION=+31 ELEC=+9 -------------------------------- + + Density error is +9.83540317521e-09 + + charge density convergence is achieved + final etot is -219.716719597 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.33250792 +0.31613115 -0.25141174 + H2 +0.41757263 +0.12807403 -0.23055872 + H3 +0.24227186 -0.56328588 -0.035902553 + H4 +1.0453798 -0.2917086 +1.4504541 + C1 -1.3727163 +0.41078929 -0.93258111 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.268122 -0.343838 +1.815980 + -0.343838 -1.072640 -0.784948 + +1.815980 -0.784948 +1.862216 + TOTAL-PRESSURE: +0.352566 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0709918 -8.0744376 +0.0034458099 +181.3499 +0.45271845 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.45271845 Kbar +Virial Term is +0.352566 Kbar +Kenetic Term is +0.10015245 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.3809392 -0.41508143 +1.8352953 +-0.41508143 -0.89781916 -0.8208008 ++1.8352953 -0.8208008 +1.8750353 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 31 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +304.007 (SEC) + + + LCAO ALGORITHM --------------- ION=+32 ELEC=+1 -------------------------------- + + Density error is +0.00965009828172 + + LCAO ALGORITHM --------------- ION=+32 ELEC=+2 -------------------------------- + + Density error is +0.00549589541796 + + LCAO ALGORITHM --------------- ION=+32 ELEC=+3 -------------------------------- + + Density error is +0.000577338003507 + + LCAO ALGORITHM --------------- ION=+32 ELEC=+4 -------------------------------- + + Density error is +0.000120747431326 + + LCAO ALGORITHM --------------- ION=+32 ELEC=+5 -------------------------------- + + Density error is +1.82663254228e-05 + + LCAO ALGORITHM --------------- ION=+32 ELEC=+6 -------------------------------- + + Density error is +6.37179333068e-06 + + LCAO ALGORITHM --------------- ION=+32 ELEC=+7 -------------------------------- + + Density error is +7.01466044081e-07 + + LCAO ALGORITHM --------------- ION=+32 ELEC=+8 -------------------------------- + + Density error is +1.1849381825e-07 + + LCAO ALGORITHM --------------- ION=+32 ELEC=+9 -------------------------------- + + Density error is +2.01850316822e-08 + + charge density convergence is achieved + final etot is -219.754892751 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.24823728 +0.29570912 -0.21709094 + H2 +0.18983299 +0.16924883 -0.14449614 + H3 +0.13464791 -0.24683526 -0.029845848 + H4 +0.66435788 -0.071055763 +0.9581265 + C1 -0.7406015 -0.14706692 -0.56669357 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.308103 -0.192722 +1.193510 + -0.192722 -0.677923 -0.488185 + +1.193510 -0.488185 +1.322963 + TOTAL-PRESSURE: +0.317714 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071056 -8.0758405 +0.0047844787 +251.80284 +0.45677514 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.45677514 Kbar +Virial Term is +0.3177143 Kbar +Kenetic Term is +0.13906085 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.50980743 -0.28327471 +1.266808 +-0.28327471 -0.49875094 -0.51214055 ++1.266808 -0.51214055 +1.3592689 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 32 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +314.024 (SEC) + + + LCAO ALGORITHM --------------- ION=+33 ELEC=+1 -------------------------------- + + Density error is +0.0118892948899 + + LCAO ALGORITHM --------------- ION=+33 ELEC=+2 -------------------------------- + + Density error is +0.00676883181412 + + LCAO ALGORITHM --------------- ION=+33 ELEC=+3 -------------------------------- + + Density error is +0.000954334880965 + + LCAO ALGORITHM --------------- ION=+33 ELEC=+4 -------------------------------- + + Density error is +0.000306825639133 + + LCAO ALGORITHM --------------- ION=+33 ELEC=+5 -------------------------------- + + Density error is +7.9273054325e-05 + + LCAO ALGORITHM --------------- ION=+33 ELEC=+6 -------------------------------- + + Density error is +9.74778239914e-06 + + LCAO ALGORITHM --------------- ION=+33 ELEC=+7 -------------------------------- + + Density error is +8.44176672091e-07 + + LCAO ALGORITHM --------------- ION=+33 ELEC=+8 -------------------------------- + + Density error is +1.00906556133e-07 + + LCAO ALGORITHM --------------- ION=+33 ELEC=+9 -------------------------------- + + Density error is +2.01357971036e-08 + + charge density convergence is achieved + final etot is -219.77896439 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.13997158 +0.25753135 -0.15921807 + H2 -0.096851128 +0.16852229 -0.029289618 + H3 +0.014156348 +0.17295029 -0.0081956549 + H4 +0.056587784 +0.23837996 +0.23861785 + C1 +0.16607857 -0.83738388 -0.041914509 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.146609 +0.136482 +0.246417 + +0.136482 -0.134215 -0.061822 + +0.246417 -0.061822 +0.503306 + TOTAL-PRESSURE: +0.171900 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0710449 -8.0767251 +0.0056801667 +298.9421 +0.33699426 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.33699426 Kbar +Virial Term is +0.17190025 Kbar +Kenetic Term is +0.16509401 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.39465875 +0.045390689 +0.36016055 ++0.045390689 +0.04432151 -0.079981837 ++0.36016055 -0.079981837 +0.57200253 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 33 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +324.08 (SEC) + + + LCAO ALGORITHM --------------- ION=+34 ELEC=+1 -------------------------------- + + Density error is +0.0119972370041 + + LCAO ALGORITHM --------------- ION=+34 ELEC=+2 -------------------------------- + + Density error is +0.0068249933695 + + LCAO ALGORITHM --------------- ION=+34 ELEC=+3 -------------------------------- + + Density error is +0.00107026110535 + + LCAO ALGORITHM --------------- ION=+34 ELEC=+4 -------------------------------- + + Density error is +0.00034660477514 + + LCAO ALGORITHM --------------- ION=+34 ELEC=+5 -------------------------------- + + Density error is +7.96609528163e-05 + + LCAO ALGORITHM --------------- ION=+34 ELEC=+6 -------------------------------- + + Density error is +1.01314470849e-05 + + LCAO ALGORITHM --------------- ION=+34 ELEC=+7 -------------------------------- + + Density error is +8.77995099662e-07 + + LCAO ALGORITHM --------------- ION=+34 ELEC=+8 -------------------------------- + + Density error is +6.38428760539e-08 + + charge density convergence is achieved + final etot is -219.766004204 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.022575207 +0.20779416 -0.089381662 + H2 -0.35820746 +0.15257244 +0.087437114 + H3 -0.10954003 +0.54501807 +0.023361235 + H4 -0.49350558 +0.466341 -0.41603816 + C1 +0.98382828 -1.3717257 +0.39462147 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.062240 +0.417571 -0.680894 + +0.417571 +0.392777 +0.305792 + -0.680894 +0.305792 -0.299399 + TOTAL-PRESSURE: +0.010379 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0709204 -8.0762488 +0.0053283512 +280.42636 +0.16524786 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.16524786 Kbar +Virial Term is +0.010379361 Kbar +Kenetic Term is +0.1548685 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.15704236 +0.3472507 -0.57221691 ++0.3472507 +0.5692396 +0.29197732 +-0.57221691 +0.29197732 -0.23053838 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 34 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +333.215 (SEC) + + + LCAO ALGORITHM --------------- ION=+35 ELEC=+1 -------------------------------- + + Density error is +0.0104246650406 + + LCAO ALGORITHM --------------- ION=+35 ELEC=+2 -------------------------------- + + Density error is +0.00589022148129 + + LCAO ALGORITHM --------------- ION=+35 ELEC=+3 -------------------------------- + + Density error is +0.00104385674894 + + LCAO ALGORITHM --------------- ION=+35 ELEC=+4 -------------------------------- + + Density error is +0.000278784722893 + + LCAO ALGORITHM --------------- ION=+35 ELEC=+5 -------------------------------- + + Density error is +6.01932796066e-05 + + LCAO ALGORITHM --------------- ION=+35 ELEC=+6 -------------------------------- + + Density error is +8.30094145035e-06 + + LCAO ALGORITHM --------------- ION=+35 ELEC=+7 -------------------------------- + + Density error is +7.7327308324e-07 + + LCAO ALGORITHM --------------- ION=+35 ELEC=+8 -------------------------------- + + Density error is +1.16344147678e-07 + + LCAO ALGORITHM --------------- ION=+35 ELEC=+9 -------------------------------- + + Density error is +2.94656656453e-08 + + charge density convergence is achieved + final etot is -219.736825522 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.088230677 +0.15253674 -0.015915336 + H2 -0.51114822 +0.15991993 +0.17397922 + H3 -0.22775311 +0.70494843 +0.051888401 + H4 -0.84002428 +0.5494008 -0.86242236 + C1 +1.4906949 -1.5668059 +0.65247007 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.244912 +0.499348 -1.350302 + +0.499348 +0.644132 +0.520950 + -1.350302 +0.520950 -0.909712 + TOTAL-PRESSURE: -0.170164 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0707838 -8.0751765 +0.004392733 +231.18561 -0.042489025 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.042489025 Kbar +Virial Term is -0.17016379 Kbar +Kenetic Term is +0.12767476 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.099161287 +0.44960406 -1.2788016 ++0.44960406 +0.83574134 +0.4996202 +-1.2788016 +0.4996202 -0.86404713 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 35 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +343.285 (SEC) + + + LCAO ALGORITHM --------------- ION=+36 ELEC=+1 -------------------------------- + + Density error is +0.00909401126049 + + LCAO ALGORITHM --------------- ION=+36 ELEC=+2 -------------------------------- + + Density error is +0.00499736146568 + + LCAO ALGORITHM --------------- ION=+36 ELEC=+3 -------------------------------- + + Density error is +0.00104029962453 + + LCAO ALGORITHM --------------- ION=+36 ELEC=+4 -------------------------------- + + Density error is +0.000150451609652 + + LCAO ALGORITHM --------------- ION=+36 ELEC=+5 -------------------------------- + + Density error is +3.37597203701e-05 + + LCAO ALGORITHM --------------- ION=+36 ELEC=+6 -------------------------------- + + Density error is +4.12534856779e-06 + + LCAO ALGORITHM --------------- ION=+36 ELEC=+7 -------------------------------- + + Density error is +3.91471754668e-07 + + LCAO ALGORITHM --------------- ION=+36 ELEC=+8 -------------------------------- + + Density error is +1.3730798959e-07 + + LCAO ALGORITHM --------------- ION=+36 ELEC=+9 -------------------------------- + + Density error is +1.75140153045e-08 + + charge density convergence is achieved + final etot is -219.722547727 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.17976458 +0.096534351 +0.057935136 + H2 -0.51020191 +0.21908144 +0.20777507 + H3 -0.33165791 +0.57382933 +0.064525281 + H4 -0.9460963 +0.49333347 -1.0663007 + C1 +1.6081915 -1.3827786 +0.7360652 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.372233 +0.328964 -1.648889 + +0.328964 +0.455718 +0.567721 + -1.648889 +0.567721 -1.261494 + TOTAL-PRESSURE: -0.392670 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0707119 -8.0746518 +0.0039399083 +207.35385 -0.2781563 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.2781563 Kbar +Virial Term is -0.39266971 Kbar +Kenetic Term is +0.11451341 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.29084996 +0.27796984 -1.613965 ++0.27796984 +0.68565225 +0.51773999 +-1.613965 +0.51773999 -1.2292712 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 36 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +353.334 (SEC) + + + LCAO ALGORITHM --------------- ION=+37 ELEC=+1 -------------------------------- + + Density error is +0.00936852147594 + + LCAO ALGORITHM --------------- ION=+37 ELEC=+2 -------------------------------- + + Density error is +0.0052332687388 + + LCAO ALGORITHM --------------- ION=+37 ELEC=+3 -------------------------------- + + Density error is +0.000816274752279 + + LCAO ALGORITHM --------------- ION=+37 ELEC=+4 -------------------------------- + + Density error is +0.000182015587442 + + LCAO ALGORITHM --------------- ION=+37 ELEC=+5 -------------------------------- + + Density error is +3.51187707564e-05 + + LCAO ALGORITHM --------------- ION=+37 ELEC=+6 -------------------------------- + + Density error is +5.18680921828e-06 + + LCAO ALGORITHM --------------- ION=+37 ELEC=+7 -------------------------------- + + Density error is +5.57137949899e-07 + + LCAO ALGORITHM --------------- ION=+37 ELEC=+8 -------------------------------- + + Density error is +1.3066465073e-07 + + LCAO ALGORITHM --------------- ION=+37 ELEC=+9 -------------------------------- + + Density error is +1.70160464605e-08 + + charge density convergence is achieved + final etot is -219.732089701 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.24462146 +0.042497413 +0.13084259 + H2 -0.36952497 +0.32742946 +0.1861096 + H3 -0.41077979 +0.21634897 +0.057174417 + H4 -0.80523824 +0.32056609 -1.0238497 + C1 +1.3409215 -0.90684193 +0.64972311 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.381753 -0.062075 -1.543175 + -0.062075 -0.103495 +0.465322 + -1.543175 +0.465322 -1.332102 + TOTAL-PRESSURE: -0.605783 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0706981 -8.0750025 +0.0043043556 +226.53439 -0.48067729 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.48067729 Kbar +Virial Term is -0.60578336 Kbar +Kenetic Term is +0.12510607 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.3240478 -0.13689427 -1.5232402 +-0.13689427 +0.16440337 +0.37069935 +-1.5232402 +0.37069935 -1.2823874 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 37 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +363.411 (SEC) + + + LCAO ALGORITHM --------------- ION=+38 ELEC=+1 -------------------------------- + + Density error is +0.0106267259627 + + LCAO ALGORITHM --------------- ION=+38 ELEC=+2 -------------------------------- + + Density error is +0.00601815649095 + + LCAO ALGORITHM --------------- ION=+38 ELEC=+3 -------------------------------- + + Density error is +0.00063624736536 + + LCAO ALGORITHM --------------- ION=+38 ELEC=+4 -------------------------------- + + Density error is +0.000202997999569 + + LCAO ALGORITHM --------------- ION=+38 ELEC=+5 -------------------------------- + + Density error is +5.82647483972e-05 + + LCAO ALGORITHM --------------- ION=+38 ELEC=+6 -------------------------------- + + Density error is +8.44715779605e-06 + + LCAO ALGORITHM --------------- ION=+38 ELEC=+7 -------------------------------- + + Density error is +8.8078159753e-07 + + LCAO ALGORITHM --------------- ION=+38 ELEC=+8 -------------------------------- + + Density error is +1.52298067262e-07 + + LCAO ALGORITHM --------------- ION=+38 ELEC=+9 -------------------------------- + + Density error is +1.54626124226e-08 + + charge density convergence is achieved + final etot is -219.749452528 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.28111219 -0.0093513697 +0.19797345 + H2 -0.15078525 +0.45021771 +0.12582818 + H3 -0.45546847 -0.21155627 +0.036020864 + H4 -0.40934467 +0.053821623 -0.73164111 + C1 +0.7344862 -0.28313169 +0.37181861 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.172433 -0.581628 -1.052599 + -0.581628 -0.784451 +0.249266 + -1.052599 +0.249266 -1.111966 + TOTAL-PRESSURE: -0.689617 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0706936 -8.0756405 +0.0049468927 +260.35055 -0.54583541 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.54583541 Kbar +Virial Term is -0.68961682 Kbar +Kenetic Term is +0.14378141 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.1037979 -0.67932464 -1.0305263 +-0.67932464 -0.51162026 +0.11439559 +-1.0305263 +0.11439559 -1.0220881 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 38 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +373.435 (SEC) + + + LCAO ALGORITHM --------------- ION=+39 ELEC=+1 -------------------------------- + + Density error is +0.0112142060138 + + LCAO ALGORITHM --------------- ION=+39 ELEC=+2 -------------------------------- + + Density error is +0.00645259507752 + + LCAO ALGORITHM --------------- ION=+39 ELEC=+3 -------------------------------- + + Density error is +0.000851700379164 + + LCAO ALGORITHM --------------- ION=+39 ELEC=+4 -------------------------------- + + Density error is +0.000298534539854 + + LCAO ALGORITHM --------------- ION=+39 ELEC=+5 -------------------------------- + + Density error is +7.14542844779e-05 + + LCAO ALGORITHM --------------- ION=+39 ELEC=+6 -------------------------------- + + Density error is +9.49986711702e-06 + + LCAO ALGORITHM --------------- ION=+39 ELEC=+7 -------------------------------- + + Density error is +9.64836715484e-07 + + LCAO ALGORITHM --------------- ION=+39 ELEC=+8 -------------------------------- + + Density error is +1.96747629012e-07 + + LCAO ALGORITHM --------------- ION=+39 ELEC=+9 -------------------------------- + + Density error is +1.9031200479e-08 + + charge density convergence is achieved + final etot is -219.751323098 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.29211234 -0.06082256 +0.24743847 + H2 +0.070888443 +0.53955655 +0.053315828 + H3 -0.46116888 -0.56227188 +0.012088867 + H4 +0.21720618 -0.26927549 -0.2190174 + C1 -0.11903808 +0.35281338 -0.093825755 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.313995 -1.101354 -0.272429 + -1.101354 -1.320836 -0.022213 + -0.272429 -0.022213 -0.635553 + TOTAL-PRESSURE: -0.547464 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0706456 -8.0757093 +0.005063657 +266.49574 -0.40028909 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.40028909 Kbar +Virial Term is -0.54746425 Kbar +Kenetic Term is +0.14717516 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.40137702 -1.1880623 -0.2559925 +-1.1880623 -1.0864586 -0.16769574 +-0.2559925 -0.16769574 -0.51578566 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 39 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +383.51 (SEC) + + + LCAO ALGORITHM --------------- ION=+40 ELEC=+1 -------------------------------- + + Density error is +0.0108055511142 + + LCAO ALGORITHM --------------- ION=+40 ELEC=+2 -------------------------------- + + Density error is +0.00614887088806 + + LCAO ALGORITHM --------------- ION=+40 ELEC=+3 -------------------------------- + + Density error is +0.00127390337947 + + LCAO ALGORITHM --------------- ION=+40 ELEC=+4 -------------------------------- + + Density error is +0.000311050506145 + + LCAO ALGORITHM --------------- ION=+40 ELEC=+5 -------------------------------- + + Density error is +6.69754946837e-05 + + LCAO ALGORITHM --------------- ION=+40 ELEC=+6 -------------------------------- + + Density error is +8.73356313712e-06 + + LCAO ALGORITHM --------------- ION=+40 ELEC=+7 -------------------------------- + + Density error is +8.52194384841e-07 + + LCAO ALGORITHM --------------- ION=+40 ELEC=+8 -------------------------------- + + Density error is +2.78791256036e-07 + + LCAO ALGORITHM --------------- ION=+40 ELEC=+9 -------------------------------- + + Density error is +5.72617844252e-08 + + charge density convergence is achieved + final etot is -219.731307917 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.28278694 -0.11422521 +0.26191946 + H2 +0.23408565 +0.55484243 -0.0066703302 + H3 -0.42983892 -0.7482228 -0.0043726626 + H4 +0.92445492 -0.57013618 +0.37232677 + C1 -1.0114886 +0.87774177 -0.62320324 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.967216 -1.470728 +0.564616 + -1.470728 -1.542983 -0.256550 + +0.564616 -0.256550 -0.049874 + TOTAL-PRESSURE: -0.208547 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.070519 -8.0749737 +0.0044547423 +234.44911 -0.079069893 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.079069893 Kbar +Virial Term is -0.20854695 Kbar +Kenetic Term is +0.12947706 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.0721997 -1.4984078 +0.54993703 +-1.4984078 -1.3700822 -0.37282655 ++0.54993703 -0.37282655 +0.060672802 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 40 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +393.609 (SEC) + + + LCAO ALGORITHM --------------- ION=+41 ELEC=+1 -------------------------------- + + Density error is +0.00985072935227 + + LCAO ALGORITHM --------------- ION=+41 ELEC=+2 -------------------------------- + + Density error is +0.00533335684768 + + LCAO ALGORITHM --------------- ION=+41 ELEC=+3 -------------------------------- + + Density error is +0.0013737429921 + + LCAO ALGORITHM --------------- ION=+41 ELEC=+4 -------------------------------- + + Density error is +0.000208786173404 + + LCAO ALGORITHM --------------- ION=+41 ELEC=+5 -------------------------------- + + Density error is +4.43647571314e-05 + + LCAO ALGORITHM --------------- ION=+41 ELEC=+6 -------------------------------- + + Density error is +6.96715230455e-06 + + LCAO ALGORITHM --------------- ION=+41 ELEC=+7 -------------------------------- + + Density error is +5.72157925338e-07 + + LCAO ALGORITHM --------------- ION=+41 ELEC=+8 -------------------------------- + + Density error is +2.4886525953e-07 + + LCAO ALGORITHM --------------- ION=+41 ELEC=+9 -------------------------------- + + Density error is +2.91936382013e-08 + + charge density convergence is achieved + final etot is -219.715323164 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.25813604 -0.17019326 +0.22655201 + H2 +0.30017596 +0.4724163 -0.037336197 + H3 -0.36853505 -0.73712597 -0.0062530314 + H4 +1.3838891 -0.73473591 +0.76064452 + C1 -1.573666 +1.1696388 -0.9436073 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.454518 -1.545251 +1.089280 + -1.545251 -1.390534 -0.349042 + +1.089280 -0.349042 +0.383752 + TOTAL-PRESSURE: +0.149245 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.070381 -8.0743863 +0.0040053421 +210.79757 +0.26566072 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.26566072 Kbar +Virial Term is +0.14924548 Kbar +Kenetic Term is +0.11641524 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.6101225 -1.4905615 +1.0375185 +-1.4905615 -1.2684547 -0.41574548 ++1.0375185 -0.41574548 +0.45531438 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 41 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +403.712 (SEC) + + + LCAO ALGORITHM --------------- ION=+42 ELEC=+1 -------------------------------- + + Density error is +0.00944506725658 + + LCAO ALGORITHM --------------- ION=+42 ELEC=+2 -------------------------------- + + Density error is +0.00525263541284 + + LCAO ALGORITHM --------------- ION=+42 ELEC=+3 -------------------------------- + + Density error is +0.000864765888574 + + LCAO ALGORITHM --------------- ION=+42 ELEC=+4 -------------------------------- + + Density error is +0.000196683872457 + + LCAO ALGORITHM --------------- ION=+42 ELEC=+5 -------------------------------- + + Density error is +4.31511597426e-05 + + LCAO ALGORITHM --------------- ION=+42 ELEC=+6 -------------------------------- + + Density error is +6.88884574425e-06 + + LCAO ALGORITHM --------------- ION=+42 ELEC=+7 -------------------------------- + + Density error is +4.626117949e-07 + + LCAO ALGORITHM --------------- ION=+42 ELEC=+8 -------------------------------- + + Density error is +9.82801967067e-08 + + charge density convergence is achieved + final etot is -219.73343565 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.22141781 -0.22584706 +0.14143594 + H2 +0.25530762 +0.2881062 -0.031800131 + H3 -0.28730321 -0.53387374 +0.010041933 + H4 +1.2794612 -0.6912775 +0.71024669 + C1 -1.4688834 +1.1628921 -0.82992443 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.414956 -1.264577 +1.006894 + -1.264577 -0.877260 -0.255788 + +1.006894 -0.255788 +0.465449 + TOTAL-PRESSURE: +0.334382 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0703622 -8.0750519 +0.0046896879 +246.81409 +0.47068762 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.47068762 Kbar +Virial Term is +0.33438187 Kbar +Kenetic Term is +0.13630575 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.6845208 -1.1487034 +0.94633167 +-1.1487034 -0.7773667 -0.28545272 ++0.94633167 -0.28545272 +0.50490872 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 42 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +412.872 (SEC) + + + LCAO ALGORITHM --------------- ION=+43 ELEC=+1 -------------------------------- + + Density error is +0.0114401634201 + + LCAO ALGORITHM --------------- ION=+43 ELEC=+2 -------------------------------- + + Density error is +0.00647370959866 + + LCAO ALGORITHM --------------- ION=+43 ELEC=+3 -------------------------------- + + Density error is +0.000865999228093 + + LCAO ALGORITHM --------------- ION=+43 ELEC=+4 -------------------------------- + + Density error is +0.000162593622662 + + LCAO ALGORITHM --------------- ION=+43 ELEC=+5 -------------------------------- + + Density error is +4.58435647967e-05 + + LCAO ALGORITHM --------------- ION=+43 ELEC=+6 -------------------------------- + + Density error is +9.52789791877e-06 + + LCAO ALGORITHM --------------- ION=+43 ELEC=+7 -------------------------------- + + Density error is +8.40825675201e-07 + + LCAO ALGORITHM --------------- ION=+43 ELEC=+8 -------------------------------- + + Density error is +1.46876893899e-07 + + LCAO ALGORITHM --------------- ION=+43 ELEC=+9 -------------------------------- + + Density error is +2.98895621718e-08 + + charge density convergence is achieved + final etot is -219.76899863 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.17356109 -0.2743923 +0.030036438 + H2 +0.11724411 +0.020933829 +0.0055179677 + H3 -0.19684541 -0.17922608 +0.043313539 + H4 +0.64096706 -0.48439105 +0.28943143 + C1 -0.73492684 +0.91707559 -0.36829938 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.799265 -0.718278 +0.378794 + -0.718278 -0.085000 -0.039682 + +0.378794 -0.039682 +0.248488 + TOTAL-PRESSURE: +0.320917 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0703974 -8.0763588 +0.0059614068 +313.74352 +0.49418575 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.49418575 Kbar +Virial Term is +0.32091749 Kbar +Kenetic Term is +0.17326826 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.1965419 -0.58411103 +0.33002231 +-0.58411103 +0.0079552866 -0.057400627 ++0.33002231 -0.057400627 +0.27806007 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 43 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +422.989 (SEC) + + + LCAO ALGORITHM --------------- ION=+44 ELEC=+1 -------------------------------- + + Density error is +0.0126866702637 + + LCAO ALGORITHM --------------- ION=+44 ELEC=+2 -------------------------------- + + Density error is +0.00718686477252 + + LCAO ALGORITHM --------------- ION=+44 ELEC=+3 -------------------------------- + + Density error is +0.00108155464563 + + LCAO ALGORITHM --------------- ION=+44 ELEC=+4 -------------------------------- + + Density error is +0.000302649987511 + + LCAO ALGORITHM --------------- ION=+44 ELEC=+5 -------------------------------- + + Density error is +8.73517275646e-05 + + LCAO ALGORITHM --------------- ION=+44 ELEC=+6 -------------------------------- + + Density error is +1.14536085925e-05 + + LCAO ALGORITHM --------------- ION=+44 ELEC=+7 -------------------------------- + + Density error is +9.56314951601e-07 + + LCAO ALGORITHM --------------- ION=+44 ELEC=+8 -------------------------------- + + Density error is +1.07279968181e-07 + + LCAO ALGORITHM --------------- ION=+44 ELEC=+9 -------------------------------- + + Density error is +2.17570854526e-08 + + charge density convergence is achieved + final etot is -219.778336143 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.1130735 -0.30692533 -0.068235452 + H2 -0.057610916 -0.28194191 +0.055980789 + H3 -0.1038298 +0.23615672 +0.084526186 + H4 -0.18717768 -0.22551467 -0.2129817 + C1 +0.23554489 +0.5782252 +0.14071018 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.114140 -0.091610 -0.428075 + -0.091610 +0.803067 +0.187733 + -0.428075 +0.187733 -0.055650 + TOTAL-PRESSURE: +0.211093 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0703267 -8.076702 +0.0063752843 +335.52552 +0.39639014 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.39639014 Kbar +Virial Term is +0.21109254 Kbar +Kenetic Term is +0.1852976 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.3335937 +0.026900859 -0.48082859 ++0.026900859 +0.87896415 +0.16779667 +-0.48082859 +0.16779667 -0.023387422 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 44 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +433.051 (SEC) + + + LCAO ALGORITHM --------------- ION=+45 ELEC=+1 -------------------------------- + + Density error is +0.011937705824 + + LCAO ALGORITHM --------------- ION=+45 ELEC=+2 -------------------------------- + + Density error is +0.00676666374871 + + LCAO ALGORITHM --------------- ION=+45 ELEC=+3 -------------------------------- + + Density error is +0.00109838671658 + + LCAO ALGORITHM --------------- ION=+45 ELEC=+4 -------------------------------- + + Density error is +0.000345642102738 + + LCAO ALGORITHM --------------- ION=+45 ELEC=+5 -------------------------------- + + Density error is +7.98897588134e-05 + + LCAO ALGORITHM --------------- ION=+45 ELEC=+6 -------------------------------- + + Density error is +1.09806518714e-05 + + LCAO ALGORITHM --------------- ION=+45 ELEC=+7 -------------------------------- + + Density error is +9.44884666513e-07 + + LCAO ALGORITHM --------------- ION=+45 ELEC=+8 -------------------------------- + + Density error is +4.44328704302e-08 + + charge density convergence is achieved + final etot is -219.752117118 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.037646901 -0.31595008 -0.1184827 + H2 -0.18323014 -0.54886841 +0.087149047 + H3 -0.0033828481 +0.57262782 +0.11574329 + H4 -0.88277532 +0.0017420476 -0.57231162 + C1 +1.0317414 +0.29044862 +0.48790198 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.026815 +0.451023 -1.043158 + +0.451023 +1.510393 +0.347672 + -1.043158 +0.347672 -0.301674 + TOTAL-PRESSURE: +0.060635 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0701642 -8.0757385 +0.0055742399 +293.36727 +0.22265018 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.22265018 Kbar +Virial Term is +0.060634926 Kbar +Kenetic Term is +0.16201525 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.63145522 +0.53571371 -1.1216974 ++0.53571371 +1.5557541 +0.32267269 +-1.1216974 +0.32267269 -0.25634832 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 45 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +442.243 (SEC) + + + LCAO ALGORITHM --------------- ION=+46 ELEC=+1 -------------------------------- + + Density error is +0.0102020104327 + + LCAO ALGORITHM --------------- ION=+46 ELEC=+2 -------------------------------- + + Density error is +0.00567658468045 + + LCAO ALGORITHM --------------- ION=+46 ELEC=+3 -------------------------------- + + Density error is +0.00111777411215 + + LCAO ALGORITHM --------------- ION=+46 ELEC=+4 -------------------------------- + + Density error is +0.000244895175375 + + LCAO ALGORITHM --------------- ION=+46 ELEC=+5 -------------------------------- + + Density error is +5.37538418859e-05 + + LCAO ALGORITHM --------------- ION=+46 ELEC=+6 -------------------------------- + + Density error is +8.2012967862e-06 + + LCAO ALGORITHM --------------- ION=+46 ELEC=+7 -------------------------------- + + Density error is +7.45565045691e-07 + + LCAO ALGORITHM --------------- ION=+46 ELEC=+8 -------------------------------- + + Density error is +2.03356559027e-07 + + LCAO ALGORITHM --------------- ION=+46 ELEC=+9 -------------------------------- + + Density error is +2.35729921062e-08 + + charge density convergence is achieved + final etot is -219.719859011 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.05235434 -0.2986499 -0.10778636 + H2 -0.18099424 -0.70660712 +0.065037123 + H3 +0.12161724 +0.69408265 +0.11659257 + H4 -1.2976169 +0.16388248 -0.71600212 + C1 +1.4093482 +0.14729189 +0.6421588 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.782730 +0.825229 -1.258097 + +0.825229 +1.778345 +0.412562 + -1.258097 +0.412562 -0.459315 + TOTAL-PRESSURE: -0.154567 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0700234 -8.074553 +0.004529565 +238.38696 -0.022914993 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.022914993 Kbar +Virial Term is -0.15456677 Kbar +Kenetic Term is +0.13165178 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.4888724 +0.86879953 -1.3547731 ++0.86879953 +1.8036282 +0.38088678 +-1.3547731 +0.38088678 -0.38350077 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 46 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +452.339 (SEC) + + + LCAO ALGORITHM --------------- ION=+47 ELEC=+1 -------------------------------- + + Density error is +0.00922040016757 + + LCAO ALGORITHM --------------- ION=+47 ELEC=+2 -------------------------------- + + Density error is +0.00496167225153 + + LCAO ALGORITHM --------------- ION=+47 ELEC=+3 -------------------------------- + + Density error is +0.00122970879763 + + LCAO ALGORITHM --------------- ION=+47 ELEC=+4 -------------------------------- + + Density error is +0.000152823492254 + + LCAO ALGORITHM --------------- ION=+47 ELEC=+5 -------------------------------- + + Density error is +3.1065713818e-05 + + LCAO ALGORITHM --------------- ION=+47 ELEC=+6 -------------------------------- + + Density error is +4.79055999584e-06 + + LCAO ALGORITHM --------------- ION=+47 ELEC=+7 -------------------------------- + + Density error is +5.35672031843e-07 + + LCAO ALGORITHM --------------- ION=+47 ELEC=+8 -------------------------------- + + Density error is +1.48781673233e-07 + + LCAO ALGORITHM --------------- ION=+47 ELEC=+9 -------------------------------- + + Density error is +1.44131320667e-08 + + charge density convergence is achieved + final etot is -219.709898056 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.15124237 -0.25783511 -0.048475122 + H2 -0.029212228 -0.71588409 -0.023894605 + H3 +0.28343594 +0.55472236 +0.07732459 + H4 -1.3926571 +0.25315545 -0.65050853 + C1 +1.2896758 +0.16584139 +0.64555366 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.288464 +1.013506 -1.019597 + +1.013506 +1.521187 +0.386514 + -1.019597 +0.386514 -0.533973 + TOTAL-PRESSURE: -0.433750 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0699619 -8.0741869 +0.0042250817 +222.36228 -0.310948 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.310948 Kbar +Virial Term is -0.43374997 Kbar +Kenetic Term is +0.12280198 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-2.0786315 +1.0159925 -1.0981413 ++1.0159925 +1.5585702 +0.34373271 +-1.0981413 +0.34373271 -0.41278278 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 47 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +462.392 (SEC) + + + LCAO ALGORITHM --------------- ION=+48 ELEC=+1 -------------------------------- + + Density error is +0.00988977300772 + + LCAO ALGORITHM --------------- ION=+48 ELEC=+2 -------------------------------- + + Density error is +0.00541314495461 + + LCAO ALGORITHM --------------- ION=+48 ELEC=+3 -------------------------------- + + Density error is +0.00103985664703 + + LCAO ALGORITHM --------------- ION=+48 ELEC=+4 -------------------------------- + + Density error is +0.000256135752784 + + LCAO ALGORITHM --------------- ION=+48 ELEC=+5 -------------------------------- + + Density error is +5.48930309369e-05 + + LCAO ALGORITHM --------------- ION=+48 ELEC=+6 -------------------------------- + + Density error is +9.45978488538e-06 + + LCAO ALGORITHM --------------- ION=+48 ELEC=+7 -------------------------------- + + Density error is +7.88060909173e-07 + + LCAO ALGORITHM --------------- ION=+48 ELEC=+8 -------------------------------- + + Density error is +1.7930035816e-07 + + LCAO ALGORITHM --------------- ION=+48 ELEC=+9 -------------------------------- + + Density error is +3.54011157273e-08 + + charge density convergence is achieved + final etot is -219.722605019 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.24823022 -0.20039257 +0.031422385 + H2 +0.21921249 -0.59145944 -0.15989665 + H3 +0.46820916 +0.23269547 +0.0070657809 + H4 -1.1532528 +0.26699794 -0.39520429 + C1 +0.71406136 +0.2921586 +0.51661278 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.408628 +1.024071 -0.382179 + +1.024071 +0.879130 +0.286773 + -0.382179 +0.286773 -0.509131 + TOTAL-PRESSURE: -0.679543 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0699513 -8.0746539 +0.0047026317 +247.4953 -0.54286095 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.54286095 Kbar +Virial Term is -0.67954292 Kbar +Kenetic Term is +0.13668196 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-2.2376941 +0.98966025 -0.40650002 ++0.98966025 +0.9558052 +0.22958871 +-0.40650002 +0.22958871 -0.34669398 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 48 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +472.476 (SEC) + + + LCAO ALGORITHM --------------- ION=+49 ELEC=+1 -------------------------------- + + Density error is +0.0110580738837 + + LCAO ALGORITHM --------------- ION=+49 ELEC=+2 -------------------------------- + + Density error is +0.0062122853006 + + LCAO ALGORITHM --------------- ION=+49 ELEC=+3 -------------------------------- + + Density error is +0.000875614689487 + + LCAO ALGORITHM --------------- ION=+49 ELEC=+4 -------------------------------- + + Density error is +0.000202200830388 + + LCAO ALGORITHM --------------- ION=+49 ELEC=+5 -------------------------------- + + Density error is +7.01615006055e-05 + + LCAO ALGORITHM --------------- ION=+49 ELEC=+6 -------------------------------- + + Density error is +1.15126537339e-05 + + LCAO ALGORITHM --------------- ION=+49 ELEC=+7 -------------------------------- + + Density error is +1.09290067276e-06 + + LCAO ALGORITHM --------------- ION=+49 ELEC=+8 -------------------------------- + + Density error is +2.12889053409e-07 + + LCAO ALGORITHM --------------- ION=+49 ELEC=+9 -------------------------------- + + Density error is +1.72937948367e-08 + + charge density convergence is achieved + final etot is -219.735791278 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.32962267 -0.13474825 +0.10150268 + H2 +0.47096638 -0.38856748 -0.30024651 + H3 +0.63689109 -0.12933496 -0.071685243 + H4 -0.57469187 +0.20523272 +0.026118642 + C1 -0.20354293 +0.44741797 +0.24431043 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.995629 +0.870671 +0.521187 + +0.870671 +0.118413 +0.136560 + +0.521187 +0.136560 -0.355912 + TOTAL-PRESSURE: -0.744376 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0699307 -8.0751385 +0.0052077924 +274.08146 -0.59301169 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.59301169 Kbar +Virial Term is -0.74437615 Kbar +Kenetic Term is +0.15136446 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.8354092 +0.80502876 +0.55330071 ++0.80502876 +0.23912181 +0.069459899 ++0.55330071 +0.069459899 -0.18274768 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 49 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +482.615 (SEC) + + + LCAO ALGORITHM --------------- ION=+50 ELEC=+1 -------------------------------- + + Density error is +0.0112914913324 + + LCAO ALGORITHM --------------- ION=+50 ELEC=+2 -------------------------------- + + Density error is +0.0065081094423 + + LCAO ALGORITHM --------------- ION=+50 ELEC=+3 -------------------------------- + + Density error is +0.0011118472125 + + LCAO ALGORITHM --------------- ION=+50 ELEC=+4 -------------------------------- + + Density error is +0.000347536238861 + + LCAO ALGORITHM --------------- ION=+50 ELEC=+5 -------------------------------- + + Density error is +8.29019499555e-05 + + LCAO ALGORITHM --------------- ION=+50 ELEC=+6 -------------------------------- + + Density error is +1.17427492425e-05 + + LCAO ALGORITHM --------------- ION=+50 ELEC=+7 -------------------------------- + + Density error is +1.20861930582e-06 + + LCAO ALGORITHM --------------- ION=+50 ELEC=+8 -------------------------------- + + Density error is +2.60864973909e-07 + + LCAO ALGORITHM --------------- ION=+50 ELEC=+9 -------------------------------- + + Density error is +2.28484845439e-08 + + charge density convergence is achieved + final etot is -219.728527918 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.38154335 -0.068721454 +0.13864108 + H2 +0.64250102 -0.17223956 -0.4015322 + H3 +0.74517869 -0.40502311 -0.13534059 + H4 +0.26550376 +0.085726179 +0.54410159 + C1 -1.2716401 +0.56025795 -0.14586988 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.053696 +0.592476 +1.475496 + +0.592476 -0.510430 -0.029405 + +1.475496 -0.029405 -0.083818 + TOTAL-PRESSURE: -0.549315 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0698421 -8.0748716 +0.005029455 +264.69572 -0.40313354 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.40313354 Kbar +Virial Term is -0.54931462 Kbar +Kenetic Term is +0.14618108 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.90651348 +0.50213928 +1.522234 ++0.50213928 -0.35747346 -0.092070348 ++1.522234 -0.092070348 +0.054586311 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 50 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +492.731 (SEC) + + + LCAO ALGORITHM --------------- ION=+51 ELEC=+1 -------------------------------- + + Density error is +0.0105594881756 + + LCAO ALGORITHM --------------- ION=+51 ELEC=+2 -------------------------------- + + Density error is +0.00591825318913 + + LCAO ALGORITHM --------------- ION=+51 ELEC=+3 -------------------------------- + + Density error is +0.00147897866007 + + LCAO ALGORITHM --------------- ION=+51 ELEC=+4 -------------------------------- + + Density error is +0.000329682060508 + + LCAO ALGORITHM --------------- ION=+51 ELEC=+5 -------------------------------- + + Density error is +6.85507350215e-05 + + LCAO ALGORITHM --------------- ION=+51 ELEC=+6 -------------------------------- + + Density error is +9.9046809849e-06 + + LCAO ALGORITHM --------------- ION=+51 ELEC=+7 -------------------------------- + + Density error is +1.04053139461e-06 + + LCAO ALGORITHM --------------- ION=+51 ELEC=+8 -------------------------------- + + Density error is +3.09424217192e-07 + + LCAO ALGORITHM --------------- ION=+51 ELEC=+9 -------------------------------- + + Density error is +6.38749595422e-08 + + charge density convergence is achieved + final etot is -219.707593204 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.39273567 -0.0080973792 +0.1309647 + H2 +0.68608248 +0.0046920297 -0.43465594 + H3 +0.75896161 -0.51735345 -0.16643099 + H4 +1.0898817 -0.031952903 +0.99004933 + C1 -2.1421902 +0.55271171 -0.5199271 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.088664 +0.285057 +2.169610 + +0.285057 -0.846776 -0.155681 + +2.169610 -0.155681 +0.220566 + TOTAL-PRESSURE: -0.179182 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0696804 -8.0741022 +0.0044217925 +232.71499 -0.050662394 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.050662394 Kbar +Virial Term is -0.17918177 Kbar +Kenetic Term is +0.12851937 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.2282495 +0.1749159 +2.1810028 ++0.1749159 -0.67509097 -0.19716034 ++2.1810028 -0.19716034 +0.29485429 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 51 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +502.835 (SEC) + + + LCAO ALGORITHM --------------- ION=+52 ELEC=+1 -------------------------------- + + Density error is +0.00935652827768 + + LCAO ALGORITHM --------------- ION=+52 ELEC=+2 -------------------------------- + + Density error is +0.00491581096878 + + LCAO ALGORITHM --------------- ION=+52 ELEC=+3 -------------------------------- + + Density error is +0.00137907423885 + + LCAO ALGORITHM --------------- ION=+52 ELEC=+4 -------------------------------- + + Density error is +0.000169768850759 + + LCAO ALGORITHM --------------- ION=+52 ELEC=+5 -------------------------------- + + Density error is +3.69148166552e-05 + + LCAO ALGORITHM --------------- ION=+52 ELEC=+6 -------------------------------- + + Density error is +6.26798503506e-06 + + LCAO ALGORITHM --------------- ION=+52 ELEC=+7 -------------------------------- + + Density error is +6.15525833941e-07 + + LCAO ALGORITHM --------------- ION=+52 ELEC=+8 -------------------------------- + + Density error is +1.95718296604e-07 + + LCAO ALGORITHM --------------- ION=+52 ELEC=+9 -------------------------------- + + Density error is +2.66672630576e-08 + + charge density convergence is achieved + final etot is -219.708950099 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.35745247 +0.044305629 +0.078409038 + H2 +0.59095837 +0.10902278 -0.38812522 + H3 +0.65931318 -0.4331999 -0.1539238 + H4 +1.4575264 -0.059808474 +1.1346188 + C1 -2.3503455 +0.33967996 -0.67097883 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.851132 +0.077134 +2.278626 + +0.077134 -0.821757 -0.182034 + +2.278626 -0.182034 +0.428125 + TOTAL-PRESSURE: +0.152500 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0695703 -8.0741521 +0.0045818022 +241.13616 +0.28567014 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.28567014 Kbar +Virial Term is +0.15250009 Kbar +Kenetic Term is +0.13317005 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.045056 -0.053080067 +2.2499613 +-0.053080067 -0.63971842 -0.19474884 ++2.2499613 -0.19474884 +0.45167283 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 52 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +512.909 (SEC) + + + LCAO ALGORITHM --------------- ION=+53 ELEC=+1 -------------------------------- + + Density error is +0.00997845549803 + + LCAO ALGORITHM --------------- ION=+53 ELEC=+2 -------------------------------- + + Density error is +0.00555576861549 + + LCAO ALGORITHM --------------- ION=+53 ELEC=+3 -------------------------------- + + Density error is +0.000721580721965 + + LCAO ALGORITHM --------------- ION=+53 ELEC=+4 -------------------------------- + + Density error is +0.000203730501799 + + LCAO ALGORITHM --------------- ION=+53 ELEC=+5 -------------------------------- + + Density error is +4.47991562729e-05 + + LCAO ALGORITHM --------------- ION=+53 ELEC=+6 -------------------------------- + + Density error is +5.54558733445e-06 + + LCAO ALGORITHM --------------- ION=+53 ELEC=+7 -------------------------------- + + Density error is +5.81009127779e-07 + + LCAO ALGORITHM --------------- ION=+53 ELEC=+8 -------------------------------- + + Density error is +1.08356747711e-07 + + LCAO ALGORITHM --------------- ION=+53 ELEC=+9 -------------------------------- + + Density error is +2.74095709622e-08 + + charge density convergence is achieved + final etot is -219.747152975 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.2781084 +0.089077612 -0.0073193821 + H2 +0.37875203 +0.12979655 -0.26711006 + H3 +0.44787502 -0.1601789 -0.092959329 + H4 +1.131467 +0.036739415 +0.88174478 + C1 -1.6799856 -0.095434673 -0.51435601 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.858436 +0.028116 +1.696293 + +0.028116 -0.442604 -0.094721 + +1.696293 -0.094721 +0.475395 + TOTAL-PRESSURE: +0.297076 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0695895 -8.075556 +0.0059664917 +314.01113 +0.47049164 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.47049164 Kbar +Virial Term is +0.2970756 Kbar +Kenetic Term is +0.17341605 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.1814254 -0.11989244 +1.6645123 +-0.11989244 -0.2578355 -0.08215742 ++1.6645123 -0.08215742 +0.48788506 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 53 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +522.979 (SEC) + + + LCAO ALGORITHM --------------- ION=+54 ELEC=+1 -------------------------------- + + Density error is +0.0125524388399 + + LCAO ALGORITHM --------------- ION=+54 ELEC=+2 -------------------------------- + + Density error is +0.00707404921671 + + LCAO ALGORITHM --------------- ION=+54 ELEC=+3 -------------------------------- + + Density error is +0.00079702828935 + + LCAO ALGORITHM --------------- ION=+54 ELEC=+4 -------------------------------- + + Density error is +0.000182869822281 + + LCAO ALGORITHM --------------- ION=+54 ELEC=+5 -------------------------------- + + Density error is +6.3298187317e-05 + + LCAO ALGORITHM --------------- ION=+54 ELEC=+6 -------------------------------- + + Density error is +9.02476748747e-06 + + LCAO ALGORITHM --------------- ION=+54 ELEC=+7 -------------------------------- + + Density error is +9.17470131731e-07 + + LCAO ALGORITHM --------------- ION=+54 ELEC=+8 -------------------------------- + + Density error is +1.94645758318e-07 + + LCAO ALGORITHM --------------- ION=+54 ELEC=+9 -------------------------------- + + Density error is +3.0934361173e-08 + + charge density convergence is achieved + final etot is -219.782666184 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.16660044 +0.12965604 -0.1037651 + H2 +0.099805751 +0.083453012 -0.093855331 + H3 +0.15779718 +0.23497325 +0.0095907201 + H4 +0.35050062 +0.19290867 +0.3815401 + C1 -0.44150312 -0.64099098 -0.19351038 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.279754 +0.076281 +0.661959 + +0.076281 +0.181694 +0.049106 + +0.661959 +0.049106 +0.410581 + TOTAL-PRESSURE: +0.290676 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0695785 -8.0768611 +0.0072826016 +383.27682 +0.50234524 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.50234524 Kbar +Virial Term is +0.29067646 Kbar +Kenetic Term is +0.21166877 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.71421219 -0.073922872 +0.64987225 +-0.073922872 +0.35852406 +0.07958832 ++0.64987225 +0.07958832 +0.43429946 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 54 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +533.088 (SEC) + + + LCAO ALGORITHM --------------- ION=+55 ELEC=+1 -------------------------------- + + Density error is +0.013230772252 + + LCAO ALGORITHM --------------- ION=+55 ELEC=+2 -------------------------------- + + Density error is +0.00751893297966 + + LCAO ALGORITHM --------------- ION=+55 ELEC=+3 -------------------------------- + + Density error is +0.000886701270606 + + LCAO ALGORITHM --------------- ION=+55 ELEC=+4 -------------------------------- + + Density error is +0.000274324921288 + + LCAO ALGORITHM --------------- ION=+55 ELEC=+5 -------------------------------- + + Density error is +7.92429272773e-05 + + LCAO ALGORITHM --------------- ION=+55 ELEC=+6 -------------------------------- + + Density error is +1.00042829599e-05 + + LCAO ALGORITHM --------------- ION=+55 ELEC=+7 -------------------------------- + + Density error is +9.44795887294e-07 + + LCAO ALGORITHM --------------- ION=+55 ELEC=+8 -------------------------------- + + Density error is +1.32308015892e-07 + + LCAO ALGORITHM --------------- ION=+55 ELEC=+9 -------------------------------- + + Density error is +1.49092012131e-08 + + charge density convergence is achieved + final etot is -219.777178671 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.042353326 +0.17021572 -0.18214608 + H2 -0.1771477 +0.016525561 +0.09323201 + H3 -0.14053555 +0.60667874 +0.12579398 + H4 -0.4522662 +0.31927008 -0.13257592 + C1 +0.81230278 -1.1126901 +0.095696004 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.446487 +0.132355 -0.428182 + +0.132355 +0.794516 +0.164112 + -0.428182 +0.164112 +0.305458 + TOTAL-PRESSURE: +0.217829 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0694298 -8.0766595 +0.0072296809 +380.49165 +0.42795983 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.42795983 Kbar +Virial Term is +0.21782919 Kbar +Kenetic Term is +0.21013063 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.0095536516 -0.0024331039 -0.43037764 +-0.0024331039 +0.95946816 +0.20371275 +-0.43037764 +0.20371275 +0.33396498 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 55 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +543.266 (SEC) + + + LCAO ALGORITHM --------------- ION=+56 ELEC=+1 -------------------------------- + + Density error is +0.0119130726056 + + LCAO ALGORITHM --------------- ION=+56 ELEC=+2 -------------------------------- + + Density error is +0.00678021272607 + + LCAO ALGORITHM --------------- ION=+56 ELEC=+3 -------------------------------- + + Density error is +0.00089277942068 + + LCAO ALGORITHM --------------- ION=+56 ELEC=+4 -------------------------------- + + Density error is +0.000288737032443 + + LCAO ALGORITHM --------------- ION=+56 ELEC=+5 -------------------------------- + + Density error is +6.28448715025e-05 + + LCAO ALGORITHM --------------- ION=+56 ELEC=+6 -------------------------------- + + Density error is +8.31517884738e-06 + + LCAO ALGORITHM --------------- ION=+56 ELEC=+7 -------------------------------- + + Density error is +8.75933051828e-07 + + LCAO ALGORITHM --------------- ION=+56 ELEC=+8 -------------------------------- + + Density error is +3.90677677265e-07 + + LCAO ALGORITHM --------------- ION=+56 ELEC=+9 -------------------------------- + + Density error is +1.51320141674e-08 + + charge density convergence is achieved + final etot is -219.74218165 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.07366283 +0.21262424 -0.21493949 + H2 -0.38687143 -0.0066370792 +0.24869788 + H3 -0.35922617 +0.76555131 +0.20875784 + H4 -1.0073788 +0.37417707 -0.51989889 + C1 +1.6798136 -1.3457155 +0.27738265 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.009050 +0.168142 -1.266002 + +0.168142 +1.045549 +0.186457 + -1.266002 +0.186457 +0.176920 + TOTAL-PRESSURE: +0.071140 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0692367 -8.0753733 +0.0061366601 +322.96694 +0.24950155 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.24950155 Kbar +Virial Term is +0.071139553 Kbar +Kenetic Term is +0.17836199 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.66522548 +0.046453519 -1.272037 ++0.046453519 +1.2138085 +0.22256521 +-1.272037 +0.22256521 +0.19992163 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 56 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +553.379 (SEC) + + + LCAO ALGORITHM --------------- ION=+57 ELEC=+1 -------------------------------- + + Density error is +0.0106186447605 + + LCAO ALGORITHM --------------- ION=+57 ELEC=+2 -------------------------------- + + Density error is +0.0057945323955 + + LCAO ALGORITHM --------------- ION=+57 ELEC=+3 -------------------------------- + + Density error is +0.00125064407109 + + LCAO ALGORITHM --------------- ION=+57 ELEC=+4 -------------------------------- + + Density error is +0.000179485027831 + + LCAO ALGORITHM --------------- ION=+57 ELEC=+5 -------------------------------- + + Density error is +3.59487104849e-05 + + LCAO ALGORITHM --------------- ION=+57 ELEC=+6 -------------------------------- + + Density error is +4.51556664547e-06 + + LCAO ALGORITHM --------------- ION=+57 ELEC=+7 -------------------------------- + + Density error is +4.9152405499e-07 + + LCAO ALGORITHM --------------- ION=+57 ELEC=+8 -------------------------------- + + Density error is +1.65992036255e-07 + + LCAO ALGORITHM --------------- ION=+57 ELEC=+9 -------------------------------- + + Density error is +1.40943479594e-08 + + charge density convergence is achieved + final etot is -219.713764344 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.16570367 +0.25421886 -0.18494447 + H2 -0.49317228 +0.06437883 +0.33754299 + H3 -0.44249085 +0.59604998 +0.21880993 + H4 -1.2389431 +0.35925896 -0.73930249 + C1 +2.0089026 -1.2739066 +0.36789404 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.273767 +0.193805 -1.706352 + +0.193805 +0.693967 +0.096239 + -1.706352 +0.096239 +0.007545 + TOTAL-PRESSURE: -0.190752 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0691119 -8.074329 +0.0052171274 +274.57275 -0.039115972 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.039115972 Kbar +Virial Term is -0.19075175 Kbar +Kenetic Term is +0.15163578 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.0369371 +0.062507477 -1.7127302 ++0.062507477 +0.88878056 +0.11193925 +-1.7127302 +0.11193925 +0.030808587 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 57 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +563.437 (SEC) + + + LCAO ALGORITHM --------------- ION=+58 ELEC=+1 -------------------------------- + + Density error is +0.0106654438417 + + LCAO ALGORITHM --------------- ION=+58 ELEC=+2 -------------------------------- + + Density error is +0.00577460682034 + + LCAO ALGORITHM --------------- ION=+58 ELEC=+3 -------------------------------- + + Density error is +0.00146511303637 + + LCAO ALGORITHM --------------- ION=+58 ELEC=+4 -------------------------------- + + Density error is +0.00022202270786 + + LCAO ALGORITHM --------------- ION=+58 ELEC=+5 -------------------------------- + + Density error is +4.77592416163e-05 + + LCAO ALGORITHM --------------- ION=+58 ELEC=+6 -------------------------------- + + Density error is +7.30902699118e-06 + + LCAO ALGORITHM --------------- ION=+58 ELEC=+7 -------------------------------- + + Density error is +6.72402836841e-07 + + LCAO ALGORITHM --------------- ION=+58 ELEC=+8 -------------------------------- + + Density error is +2.62517682021e-07 + + LCAO ALGORITHM --------------- ION=+58 ELEC=+9 -------------------------------- + + Density error is +2.59192361022e-08 + + charge density convergence is achieved + final etot is -219.709333847 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.22669176 +0.28787107 -0.093310444 + H2 -0.5006602 +0.23352735 +0.35001782 + H3 -0.40334335 +0.15619013 +0.15397458 + H4 -1.1472945 +0.29151764 -0.78851469 + C1 +1.8246063 -0.9691062 +0.37783273 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.162104 +0.205342 -1.729395 + +0.205342 -0.203347 -0.076483 + -1.729395 -0.076483 -0.196500 + TOTAL-PRESSURE: -0.520650 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0690613 -8.0741662 +0.0051048946 +268.66604 -0.37227637 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.37227637 Kbar +Virial Term is -0.52065011 Kbar +Kenetic Term is +0.14837373 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.98328526 +0.044757925 -1.7188645 ++0.044757925 +0.020502472 -0.099515258 +-1.7188645 -0.099515258 -0.15404633 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 58 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +573.465 (SEC) + + + LCAO ALGORITHM --------------- ION=+59 ELEC=+1 -------------------------------- + + Density error is +0.011695993381 + + LCAO ALGORITHM --------------- ION=+59 ELEC=+2 -------------------------------- + + Density error is +0.00644279904589 + + LCAO ALGORITHM --------------- ION=+59 ELEC=+3 -------------------------------- + + Density error is +0.00111914982247 + + LCAO ALGORITHM --------------- ION=+59 ELEC=+4 -------------------------------- + + Density error is +0.000315214177376 + + LCAO ALGORITHM --------------- ION=+59 ELEC=+5 -------------------------------- + + Density error is +6.6869959565e-05 + + LCAO ALGORITHM --------------- ION=+59 ELEC=+6 -------------------------------- + + Density error is +1.01141767347e-05 + + LCAO ALGORITHM --------------- ION=+59 ELEC=+7 -------------------------------- + + Density error is +9.86655960317e-07 + + LCAO ALGORITHM --------------- ION=+59 ELEC=+8 -------------------------------- + + Density error is +2.0108429638e-07 + + LCAO ALGORITHM --------------- ION=+59 ELEC=+9 -------------------------------- + + Density error is +4.53300865224e-08 + + charge density convergence is achieved + final etot is -219.718724224 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.25703104 +0.30428769 +0.037660672 + H2 -0.44249329 +0.45393502 +0.30212454 + H3 -0.30328514 -0.36902348 +0.048886088 + H4 -0.73670438 +0.19064455 -0.66890651 + C1 +1.2254518 -0.57984378 +0.28023521 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.602744 +0.185436 -1.385266 + +0.185436 -1.325878 -0.267305 + -1.385266 -0.267305 -0.382142 + TOTAL-PRESSURE: -0.770255 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0690294 -8.0745113 +0.0054818965 +288.50731 -0.6109235 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.6109235 Kbar +Virial Term is -0.77025479 Kbar +Kenetic Term is +0.15933129 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.43157734 +0.0012871172 -1.3442323 ++0.0012871172 -1.0967976 -0.34093456 +-1.3442323 -0.34093456 -0.30439551 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 59 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +583.562 (SEC) + + + LCAO ALGORITHM --------------- ION=+60 ELEC=+1 -------------------------------- + + Density error is +0.0121922404002 + + LCAO ALGORITHM --------------- ION=+60 ELEC=+2 -------------------------------- + + Density error is +0.00689338154238 + + LCAO ALGORITHM --------------- ION=+60 ELEC=+3 -------------------------------- + + Density error is +0.000862817233596 + + LCAO ALGORITHM --------------- ION=+60 ELEC=+4 -------------------------------- + + Density error is +0.000168645937791 + + LCAO ALGORITHM --------------- ION=+60 ELEC=+5 -------------------------------- + + Density error is +5.10047841348e-05 + + LCAO ALGORITHM --------------- ION=+60 ELEC=+6 -------------------------------- + + Density error is +1.09668019141e-05 + + LCAO ALGORITHM --------------- ION=+60 ELEC=+7 -------------------------------- + + Density error is +1.16804714518e-06 + + LCAO ALGORITHM --------------- ION=+60 ELEC=+8 -------------------------------- + + Density error is +2.24506375403e-07 + + LCAO ALGORITHM --------------- ION=+60 ELEC=+9 -------------------------------- + + Density error is +2.97574279968e-08 + + charge density convergence is achieved + final etot is -219.721850029 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.26086262 +0.29536295 +0.16980746 + H2 -0.35665726 +0.65459374 +0.22333665 + H3 -0.20379463 -0.79939261 -0.053001152 + H4 -0.03022409 +0.0808735 -0.39359929 + C1 +0.32981336 -0.23143758 +0.053456329 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.402403 +0.136630 -0.773229 + +0.136630 -2.293234 -0.407533 + -0.773229 -0.407533 -0.477840 + TOTAL-PRESSURE: -0.789557 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0689684 -8.0746262 +0.0056577204 +297.76077 -0.6251154 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.6251154 Kbar +Virial Term is -0.78955701 Kbar +Kenetic Term is +0.16444161 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.57022047 -0.036229883 -0.71112335 +-0.036229883 -2.0796431 -0.5274304 +-0.71112335 -0.5274304 -0.36592357 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 60 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +593.618 (SEC) + + + LCAO ALGORITHM --------------- ION=+61 ELEC=+1 -------------------------------- + + Density error is +0.011688133887 + + LCAO ALGORITHM --------------- ION=+61 ELEC=+2 -------------------------------- + + Density error is +0.00673832340365 + + LCAO ALGORITHM --------------- ION=+61 ELEC=+3 -------------------------------- + + Density error is +0.00110021140743 + + LCAO ALGORITHM --------------- ION=+61 ELEC=+4 -------------------------------- + + Density error is +0.000338819870295 + + LCAO ALGORITHM --------------- ION=+61 ELEC=+5 -------------------------------- + + Density error is +7.56703244633e-05 + + LCAO ALGORITHM --------------- ION=+61 ELEC=+6 -------------------------------- + + Density error is +1.04344758314e-05 + + LCAO ALGORITHM --------------- ION=+61 ELEC=+7 -------------------------------- + + Density error is +1.08581555054e-06 + + LCAO ALGORITHM --------------- ION=+61 ELEC=+8 -------------------------------- + + Density error is +2.5302811266e-07 + + LCAO ALGORITHM --------------- ION=+61 ELEC=+9 -------------------------------- + + Density error is +4.18378852653e-08 + + charge density convergence is achieved + final etot is -219.709585691 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.24256868 +0.25696776 +0.26075361 + H2 -0.27076917 +0.77150248 +0.1428965 + H3 -0.14157696 -1.0320047 -0.1200883 + H4 +0.83581736 -0.0070230636 -0.030619193 + C1 -0.6660399 +0.010557547 -0.25294261 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.644324 +0.089211 -0.070395 + +0.089211 -2.826108 -0.447926 + -0.070395 -0.447926 -0.448854 + TOTAL-PRESSURE: -0.543546 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0688446 -8.0741755 +0.0053308906 +280.56001 -0.38860391 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.38860391 Kbar +Virial Term is -0.54354622 Kbar +Kenetic Term is +0.1549423 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.7744311 -0.021775213 -0.022856753 +-0.021775213 -2.6171801 -0.59213851 +-0.022856753 -0.59213851 -0.32306265 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 61 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +603.699 (SEC) + + + LCAO ALGORITHM --------------- ION=+62 ELEC=+1 -------------------------------- + + Density error is +0.0110949926764 + + LCAO ALGORITHM --------------- ION=+62 ELEC=+2 -------------------------------- + + Density error is +0.00610500453834 + + LCAO ALGORITHM --------------- ION=+62 ELEC=+3 -------------------------------- + + Density error is +0.00148478800457 + + LCAO ALGORITHM --------------- ION=+62 ELEC=+4 -------------------------------- + + Density error is +0.000273517756127 + + LCAO ALGORITHM --------------- ION=+62 ELEC=+5 -------------------------------- + + Density error is +5.72327043753e-05 + + LCAO ALGORITHM --------------- ION=+62 ELEC=+6 -------------------------------- + + Density error is +8.94702923652e-06 + + LCAO ALGORITHM --------------- ION=+62 ELEC=+7 -------------------------------- + + Density error is +7.91126198026e-07 + + LCAO ALGORITHM --------------- ION=+62 ELEC=+8 -------------------------------- + + Density error is +3.11970414865e-07 + + LCAO ALGORITHM --------------- ION=+62 ELEC=+9 -------------------------------- + + Density error is +5.1133395223e-08 + + charge density convergence is achieved + final etot is -219.699135357 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.20534422 +0.19012024 +0.27721521 + H2 -0.20101649 +0.76253507 +0.082301403 + H3 -0.1319372 -1.0329646 -0.13509679 + H4 +1.5202999 -0.052139988 +0.26609779 + C1 -1.3926904 +0.13244924 -0.49051762 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +2.626494 +0.063446 +0.453091 + +0.063446 -2.786763 -0.375988 + +0.453091 -0.375988 -0.327136 + TOTAL-PRESSURE: -0.162468 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0686873 -8.0737914 +0.0051041113 +268.62482 -0.014117509 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.014117509 Kbar +Virial Term is -0.16246847 Kbar +Kenetic Term is +0.14835097 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++2.7128997 +0.058069124 +0.45092401 ++0.058069124 -2.5433946 -0.51677587 ++0.45092401 -0.51677587 -0.21185771 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 62 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +613.871 (SEC) + + + LCAO ALGORITHM --------------- ION=+63 ELEC=+1 -------------------------------- + + Density error is +0.0110600798801 + + LCAO ALGORITHM --------------- ION=+63 ELEC=+2 -------------------------------- + + Density error is +0.0059603570903 + + LCAO ALGORITHM --------------- ION=+63 ELEC=+3 -------------------------------- + + Density error is +0.00136769949772 + + LCAO ALGORITHM --------------- ION=+63 ELEC=+4 -------------------------------- + + Density error is +0.00020957253839 + + LCAO ALGORITHM --------------- ION=+63 ELEC=+5 -------------------------------- + + Density error is +4.5278806686e-05 + + LCAO ALGORITHM --------------- ION=+63 ELEC=+6 -------------------------------- + + Density error is +8.27914348887e-06 + + LCAO ALGORITHM --------------- ION=+63 ELEC=+7 -------------------------------- + + Density error is +4.53736914866e-07 + + LCAO ALGORITHM --------------- ION=+63 ELEC=+8 -------------------------------- + + Density error is +2.37530539408e-07 + + LCAO ALGORITHM --------------- ION=+63 ELEC=+9 -------------------------------- + + Density error is +2.52277695877e-08 + + charge density convergence is achieved + final etot is -219.719840041 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.15220517 +0.10072184 +0.2074266 + H2 -0.15598027 +0.6100161 +0.053077537 + H3 -0.17780208 -0.80943783 -0.090859547 + H4 +1.6131353 -0.0728314 +0.33656511 + C1 -1.4315581 +0.17153129 -0.5062097 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +2.779177 +0.020274 +0.555693 + +0.020274 -2.167395 -0.225670 + +0.555693 -0.225670 -0.167178 + TOTAL-PRESSURE: +0.148201 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0686169 -8.0745523 +0.0059353518 +312.37227 +0.32071217 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.32071217 Kbar +Virial Term is +0.1482012 Kbar +Kenetic Term is +0.17251097 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++2.8884467 +0.13585661 +0.49999062 ++0.13585661 -1.8547894 -0.34630657 ++0.49999062 -0.34630657 -0.071520801 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 63 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +623.867 (SEC) + + + LCAO ALGORITHM --------------- ION=+64 ELEC=+1 -------------------------------- + + Density error is +0.0127274425798 + + LCAO ALGORITHM --------------- ION=+64 ELEC=+2 -------------------------------- + + Density error is +0.00711070842348 + + LCAO ALGORITHM --------------- ION=+64 ELEC=+3 -------------------------------- + + Density error is +0.00104057461929 + + LCAO ALGORITHM --------------- ION=+64 ELEC=+4 -------------------------------- + + Density error is +0.000320628744853 + + LCAO ALGORITHM --------------- ION=+64 ELEC=+5 -------------------------------- + + Density error is +7.26400443547e-05 + + LCAO ALGORITHM --------------- ION=+64 ELEC=+6 -------------------------------- + + Density error is +1.03359666091e-05 + + LCAO ALGORITHM --------------- ION=+64 ELEC=+7 -------------------------------- + + Density error is +8.80867711092e-07 + + LCAO ALGORITHM --------------- ION=+64 ELEC=+8 -------------------------------- + + Density error is +1.27749566796e-07 + + LCAO ALGORITHM --------------- ION=+64 ELEC=+9 -------------------------------- + + Density error is +1.63906627401e-08 + + charge density convergence is achieved + final etot is -219.764866475 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.087721303 -0.0015900648 +0.070017042 + H2 -0.1353602 +0.32562861 +0.055198341 + H3 -0.26966124 -0.40464192 +0.0085433098 + H4 +1.0253861 -0.11420562 +0.17891758 + C1 -0.70808592 +0.19480899 -0.31267627 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.950828 -0.114722 +0.237658 + -0.114722 -1.095763 -0.055370 + +0.237658 -0.055370 +0.021480 + TOTAL-PRESSURE: +0.292182 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.06863 -8.076207 +0.0075770344 +398.77255 +0.51240811 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.51240811 Kbar +Virial Term is +0.29218165 Kbar +Kenetic Term is +0.22022646 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++2.1513603 +0.099145589 +0.14704213 ++0.099145589 -0.71978886 -0.15840819 ++0.14704213 -0.15840819 +0.10565286 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 64 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +633.882 (SEC) + + + LCAO ALGORITHM --------------- ION=+65 ELEC=+1 -------------------------------- + + Density error is +0.0144686400536 + + LCAO ALGORITHM --------------- ION=+65 ELEC=+2 -------------------------------- + + Density error is +0.00817348013462 + + LCAO ALGORITHM --------------- ION=+65 ELEC=+3 -------------------------------- + + Density error is +0.00113663320444 + + LCAO ALGORITHM --------------- ION=+65 ELEC=+4 -------------------------------- + + Density error is +0.000224562742747 + + LCAO ALGORITHM --------------- ION=+65 ELEC=+5 -------------------------------- + + Density error is +7.77391959397e-05 + + LCAO ALGORITHM --------------- ION=+65 ELEC=+6 -------------------------------- + + Density error is +1.24041242039e-05 + + LCAO ALGORITHM --------------- ION=+65 ELEC=+7 -------------------------------- + + Density error is +1.03356128699e-06 + + LCAO ALGORITHM --------------- ION=+65 ELEC=+8 -------------------------------- + + Density error is +2.14548266254e-07 + + LCAO ALGORITHM --------------- ION=+65 ELEC=+9 -------------------------------- + + Density error is +3.14713615414e-08 + + charge density convergence is achieved + final etot is -219.789141163 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.017425284 -0.10565219 -0.088107256 + H2 -0.12449565 -0.038902655 +0.073593154 + H3 -0.37492368 +0.083470468 +0.13813686 + H4 +0.096809408 -0.19125507 -0.049973311 + C1 +0.38518464 +0.25233945 -0.073649444 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.553661 -0.353686 -0.248229 + -0.353686 +0.152822 +0.092323 + -0.248229 +0.092323 +0.242535 + TOTAL-PRESSURE: +0.316339 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0685619 -8.0770991 +0.0085371649 +449.30336 +0.56447195 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.56447195 Kbar +Virial Term is +0.3163393 Kbar +Kenetic Term is +0.24813265 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.82627913 -0.094848227 -0.36059298 +-0.094848227 +0.53758968 -0.0090264415 +-0.36059298 -0.0090264415 +0.32954704 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 65 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +643.876 (SEC) + + + LCAO ALGORITHM --------------- ION=+66 ELEC=+1 -------------------------------- + + Density error is +0.0142991745038 + + LCAO ALGORITHM --------------- ION=+66 ELEC=+2 -------------------------------- + + Density error is +0.00813927202024 + + LCAO ALGORITHM --------------- ION=+66 ELEC=+3 -------------------------------- + + Density error is +0.00115807996073 + + LCAO ALGORITHM --------------- ION=+66 ELEC=+4 -------------------------------- + + Density error is +0.00029374840026 + + LCAO ALGORITHM --------------- ION=+66 ELEC=+5 -------------------------------- + + Density error is +9.00963642911e-05 + + LCAO ALGORITHM --------------- ION=+66 ELEC=+6 -------------------------------- + + Density error is +1.28713335927e-05 + + LCAO ALGORITHM --------------- ION=+66 ELEC=+7 -------------------------------- + + Density error is +1.03143802336e-06 + + LCAO ALGORITHM --------------- ION=+66 ELEC=+8 -------------------------------- + + Density error is +1.40971121399e-07 + + LCAO ALGORITHM --------------- ION=+66 ELEC=+9 -------------------------------- + + Density error is +2.54124617236e-08 + + charge density convergence is achieved + final etot is -219.770499218 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.0543838 -0.20188278 -0.20882201 + H2 -0.093987165 -0.3901554 +0.076631436 + H3 -0.42788931 +0.49795613 +0.2446983 + H4 -0.76098094 -0.27765041 -0.20621892 + C1 +1.3372412 +0.37173246 +0.093711197 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.866376 -0.608800 -0.611157 + -0.608800 +1.201590 +0.199243 + -0.611157 +0.199243 +0.431055 + TOTAL-PRESSURE: +0.255423 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0683781 -8.076414 +0.0080359032 +422.9224 +0.48898658 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.48898658 Kbar +Virial Term is +0.2554231 Kbar +Kenetic Term is +0.23356348 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.59447863 -0.36750214 -0.73828175 +-0.36750214 +1.5261408 +0.084937296 +-0.73828175 +0.084937296 +0.53529754 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 66 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +653.924 (SEC) + + + LCAO ALGORITHM --------------- ION=+67 ELEC=+1 -------------------------------- + + Density error is +0.0127016821435 + + LCAO ALGORITHM --------------- ION=+67 ELEC=+2 -------------------------------- + + Density error is +0.00719787730039 + + LCAO ALGORITHM --------------- ION=+67 ELEC=+3 -------------------------------- + + Density error is +0.00120626951831 + + LCAO ALGORITHM --------------- ION=+67 ELEC=+4 -------------------------------- + + Density error is +0.000331249739759 + + LCAO ALGORITHM --------------- ION=+67 ELEC=+5 -------------------------------- + + Density error is +7.17277483192e-05 + + LCAO ALGORITHM --------------- ION=+67 ELEC=+6 -------------------------------- + + Density error is +1.10363509373e-05 + + LCAO ALGORITHM --------------- ION=+67 ELEC=+7 -------------------------------- + + Density error is +8.78770661065e-07 + + LCAO ALGORITHM --------------- ION=+67 ELEC=+8 -------------------------------- + + Density error is +1.44469102247e-07 + + LCAO ALGORITHM --------------- ION=+67 ELEC=+9 -------------------------------- + + Density error is +2.34516676757e-08 + + charge density convergence is achieved + final etot is -219.732808816 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.12474117 -0.28449766 -0.24719369 + H2 -0.012310959 -0.62013283 +0.026011863 + H3 -0.34871153 +0.68430787 +0.26421106 + H4 -1.3271766 -0.34112615 -0.2424294 + C1 +1.8129403 +0.56144876 +0.19940016 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.991335 -0.756567 -0.671052 + -0.756567 +1.720352 +0.264112 + -0.671052 +0.264112 +0.467409 + TOTAL-PRESSURE: +0.065475 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.068194 -8.0750289 +0.0068348643 +359.7128 +0.26413051 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.26413051 Kbar +Virial Term is +0.065475214 Kbar +Kenetic Term is +0.19865529 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.7569637 -0.58028936 -0.7973 +-0.58028936 +1.9497783 +0.13474498 +-0.7973 +0.13474498 +0.59957691 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 67 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +663.94 (SEC) + + + LCAO ALGORITHM --------------- ION=+68 ELEC=+1 -------------------------------- + + Density error is +0.0115159331518 + + LCAO ALGORITHM --------------- ION=+68 ELEC=+2 -------------------------------- + + Density error is +0.00624134703388 + + LCAO ALGORITHM --------------- ION=+68 ELEC=+3 -------------------------------- + + Density error is +0.00157093440656 + + LCAO ALGORITHM --------------- ION=+68 ELEC=+4 -------------------------------- + + Density error is +0.000193813303653 + + LCAO ALGORITHM --------------- ION=+68 ELEC=+5 -------------------------------- + + Density error is +4.35578120251e-05 + + LCAO ALGORITHM --------------- ION=+68 ELEC=+6 -------------------------------- + + Density error is +6.21649400462e-06 + + LCAO ALGORITHM --------------- ION=+68 ELEC=+7 -------------------------------- + + Density error is +7.59033224848e-07 + + LCAO ALGORITHM --------------- ION=+68 ELEC=+8 -------------------------------- + + Density error is +2.45846227973e-07 + + LCAO ALGORITHM --------------- ION=+68 ELEC=+9 -------------------------------- + + Density error is +2.15259364564e-08 + + charge density convergence is achieved + final etot is -219.708824638 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.18984403 -0.35128532 -0.19011696 + H2 +0.13147467 -0.6601907 -0.099321165 + H3 -0.10292074 +0.5969246 +0.16684426 + H4 -1.5394124 -0.36146327 -0.17012327 + C1 +1.7007025 +0.77601469 +0.29271713 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.698717 -0.723451 -0.380076 + -0.723451 +1.610427 +0.309053 + -0.380076 +0.309053 +0.272537 + TOTAL-PRESSURE: -0.271918 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0680922 -8.0741475 +0.006055247 +318.68224 -0.095922125 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.095922125 Kbar +Virial Term is -0.27191785 Kbar +Kenetic Term is +0.17599572 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-2.4777529 -0.62877781 -0.47770502 +-0.62877781 +1.7587507 +0.17493536 +-0.47770502 +0.17493536 +0.43123586 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 68 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +673.944 (SEC) + + + LCAO ALGORITHM --------------- ION=+69 ELEC=+1 -------------------------------- + + Density error is +0.0114658476122 + + LCAO ALGORITHM --------------- ION=+69 ELEC=+2 -------------------------------- + + Density error is +0.00621627385614 + + LCAO ALGORITHM --------------- ION=+69 ELEC=+3 -------------------------------- + + Density error is +0.00157519207171 + + LCAO ALGORITHM --------------- ION=+69 ELEC=+4 -------------------------------- + + Density error is +0.000225218209591 + + LCAO ALGORITHM --------------- ION=+69 ELEC=+5 -------------------------------- + + Density error is +4.49071303421e-05 + + LCAO ALGORITHM --------------- ION=+69 ELEC=+6 -------------------------------- + + Density error is +7.53820547162e-06 + + LCAO ALGORITHM --------------- ION=+69 ELEC=+7 -------------------------------- + + Density error is +8.43963117098e-07 + + LCAO ALGORITHM --------------- ION=+69 ELEC=+8 -------------------------------- + + Density error is +2.54964627623e-07 + + LCAO ALGORITHM --------------- ION=+69 ELEC=+9 -------------------------------- + + Density error is +2.74619972488e-08 + + charge density convergence is achieved + final etot is -219.705856546 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.24346611 -0.40135148 -0.059324254 + H2 +0.31373432 -0.52165133 -0.28258658 + H3 +0.25642381 +0.33113691 -0.015304515 + H4 -1.3840139 -0.32486225 -0.012438194 + C1 +1.0573219 +0.91672814 +0.36965355 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.887676 -0.515899 +0.193645 + -0.515899 +1.050609 +0.373211 + +0.193645 +0.373211 -0.121798 + TOTAL-PRESSURE: -0.652955 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0680524 -8.0740384 +0.005986044 +315.04015 -0.47897053 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.47897053 Kbar +Virial Term is -0.65295487 Kbar +Kenetic Term is +0.17398434 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-2.6358664 -0.48881504 +0.15132399 +-0.48881504 +1.1546777 +0.24934144 ++0.15132399 +0.24934144 +0.044277091 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 69 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +683.941 (SEC) + + + LCAO ALGORITHM --------------- ION=+70 ELEC=+1 -------------------------------- + + Density error is +0.0121376057417 + + LCAO ALGORITHM --------------- ION=+70 ELEC=+2 -------------------------------- + + Density error is +0.00668559245777 + + LCAO ALGORITHM --------------- ION=+70 ELEC=+3 -------------------------------- + + Density error is +0.00104527118855 + + LCAO ALGORITHM --------------- ION=+70 ELEC=+4 -------------------------------- + + Density error is +0.000313218008703 + + LCAO ALGORITHM --------------- ION=+70 ELEC=+5 -------------------------------- + + Density error is +7.03978932035e-05 + + LCAO ALGORITHM --------------- ION=+70 ELEC=+6 -------------------------------- + + Density error is +1.10975563214e-05 + + LCAO ALGORITHM --------------- ION=+70 ELEC=+7 -------------------------------- + + Density error is +1.10780971084e-06 + + LCAO ALGORITHM --------------- ION=+70 ELEC=+8 -------------------------------- + + Density error is +2.48624394613e-07 + + LCAO ALGORITHM --------------- ION=+70 ELEC=+9 -------------------------------- + + Density error is +4.2013093062e-08 + + charge density convergence is achieved + final etot is -219.70776303 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.27748272 -0.4328662 +0.10095301 + H2 +0.48746357 -0.28315985 -0.47452792 + H3 +0.62135795 +0.036955514 -0.21294527 + H4 -0.85128784 -0.21781609 +0.20955361 + C1 +0.019949038 +0.89688662 +0.37696657 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.436293 -0.183788 +0.902070 + -0.183788 +0.353256 +0.480509 + +0.902070 +0.480509 -0.586512 + TOTAL-PRESSURE: -0.889850 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.068018 -8.0741085 +0.006090444 +320.53462 -0.71283128 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.71283128 Kbar +Virial Term is -0.88985 Kbar +Kenetic Term is +0.17701872 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-2.139713 -0.19749009 +0.9172804 +-0.19749009 +0.4437737 +0.37943474 ++0.9172804 +0.37943474 -0.44255459 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 70 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +693.953 (SEC) + + + LCAO ALGORITHM --------------- ION=+71 ELEC=+1 -------------------------------- + + Density error is +0.0121585860562 + + LCAO ALGORITHM --------------- ION=+71 ELEC=+2 -------------------------------- + + Density error is +0.00694480429927 + + LCAO ALGORITHM --------------- ION=+71 ELEC=+3 -------------------------------- + + Density error is +0.000843062624494 + + LCAO ALGORITHM --------------- ION=+71 ELEC=+4 -------------------------------- + + Density error is +0.000198701470381 + + LCAO ALGORITHM --------------- ION=+71 ELEC=+5 -------------------------------- + + Density error is +7.08848400974e-05 + + LCAO ALGORITHM --------------- ION=+71 ELEC=+6 -------------------------------- + + Density error is +1.16885975882e-05 + + LCAO ALGORITHM --------------- ION=+71 ELEC=+7 -------------------------------- + + Density error is +1.34867617998e-06 + + LCAO ALGORITHM --------------- ION=+71 ELEC=+8 -------------------------------- + + Density error is +2.49565996148e-07 + + LCAO ALGORITHM --------------- ION=+71 ELEC=+9 -------------------------------- + + Density error is +2.87661404306e-08 + + charge density convergence is achieved + final etot is -219.695940098 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.2840642 -0.44245514 +0.24204999 + H2 +0.60783741 -0.041219522 -0.61989152 + H3 +0.89272836 -0.17456584 -0.36292484 + H4 +0.013567346 -0.036097382 +0.46355544 + C1 -1.2300689 +0.69433788 +0.27721093 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.341234 +0.211882 +1.562129 + +0.211882 -0.208370 +0.617379 + +1.562129 +0.617379 -0.966077 + TOTAL-PRESSURE: -0.838560 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0679415 -8.073674 +0.0057324872 +301.69568 -0.67194575 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.67194575 Kbar +Virial Term is -0.83856046 Kbar +Kenetic Term is +0.16661471 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.0359245 +0.17589775 +1.5984513 ++0.17589775 -0.11380957 +0.54534664 ++1.5984513 +0.54534664 -0.86610319 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 71 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +703.991 (SEC) + + + LCAO ALGORITHM --------------- ION=+72 ELEC=+1 -------------------------------- + + Density error is +0.0113822737411 + + LCAO ALGORITHM --------------- ION=+72 ELEC=+2 -------------------------------- + + Density error is +0.00655343980808 + + LCAO ALGORITHM --------------- ION=+72 ELEC=+3 -------------------------------- + + Density error is +0.00126491906135 + + LCAO ALGORITHM --------------- ION=+72 ELEC=+4 -------------------------------- + + Density error is +0.000324572077394 + + LCAO ALGORITHM --------------- ION=+72 ELEC=+5 -------------------------------- + + Density error is +6.94689735123e-05 + + LCAO ALGORITHM --------------- ION=+72 ELEC=+6 -------------------------------- + + Density error is +1.00405371078e-05 + + LCAO ALGORITHM --------------- ION=+72 ELEC=+7 -------------------------------- + + Density error is +1.22708325809e-06 + + LCAO ALGORITHM --------------- ION=+72 ELEC=+8 -------------------------------- + + Density error is +2.90726969834e-07 + + LCAO ALGORITHM --------------- ION=+72 ELEC=+9 -------------------------------- + + Density error is +6.07044396751e-08 + + charge density convergence is achieved + final etot is -219.671716867 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.25853736 -0.42620401 +0.32444519 + H2 +0.64881429 +0.12907052 -0.67975877 + H3 +1.0083423 -0.2523537 -0.42615771 + H4 +0.98119711 +0.18581099 +0.68233834 + C1 -2.3798163 +0.36367619 +0.099132936 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.074897 +0.573691 +1.981178 + +0.573691 -0.476564 +0.739846 + +1.981178 +0.739846 -1.142588 + TOTAL-PRESSURE: -0.514752 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0677945 -8.0727838 +0.0049893341 +262.5842 -0.36973677 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.36973677 Kbar +Virial Term is -0.51475174 Kbar +Kenetic Term is +0.14501497 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.34285397 +0.521781 +1.9816718 ++0.521781 -0.36697224 +0.69691721 ++1.9816718 +0.69691721 -1.085092 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 72 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +714.009 (SEC) + + + LCAO ALGORITHM --------------- ION=+73 ELEC=+1 -------------------------------- + + Density error is +0.0107778599756 + + LCAO ALGORITHM --------------- ION=+73 ELEC=+2 -------------------------------- + + Density error is +0.0057020288527 + + LCAO ALGORITHM --------------- ION=+73 ELEC=+3 -------------------------------- + + Density error is +0.00164637075849 + + LCAO ALGORITHM --------------- ION=+73 ELEC=+4 -------------------------------- + + Density error is +0.000194458553276 + + LCAO ALGORITHM --------------- ION=+73 ELEC=+5 -------------------------------- + + Density error is +3.96022119764e-05 + + LCAO ALGORITHM --------------- ION=+73 ELEC=+6 -------------------------------- + + Density error is +5.92837400939e-06 + + LCAO ALGORITHM --------------- ION=+73 ELEC=+7 -------------------------------- + + Density error is +6.8268538629e-07 + + LCAO ALGORITHM --------------- ION=+73 ELEC=+8 -------------------------------- + + Density error is +2.20077701686e-07 + + LCAO ALGORITHM --------------- ION=+73 ELEC=+9 -------------------------------- + + Density error is +3.30829831427e-08 + + charge density convergence is achieved + final etot is -219.666902859 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.20186659 -0.3812184 +0.32383844 + H2 +0.60531294 +0.1865554 -0.63833241 + H3 +0.93609132 -0.1824628 -0.38180821 + H4 +1.5888633 +0.3520098 +0.76525935 + C1 -2.928401 +0.025116012 -0.068957177 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.148669 +0.736897 +1.986043 + +0.736897 -0.407736 +0.797567 + +1.986043 +0.797567 -1.059988 + TOTAL-PRESSURE: -0.106351 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0676565 -8.0726069 +0.004950429 +260.53666 +0.037532747 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.037532747 Kbar +Virial Term is -0.10635144 Kbar +Kenetic Term is +0.14388419 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.4055241 +0.67929864 +1.9166923 ++0.67929864 -0.27426654 +0.78179967 ++1.9166923 +0.78179967 -1.0186593 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 73 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +724.048 (SEC) + + + LCAO ALGORITHM --------------- ION=+74 ELEC=+1 -------------------------------- + + Density error is +0.0110939136719 + + LCAO ALGORITHM --------------- ION=+74 ELEC=+2 -------------------------------- + + Density error is +0.00596542991672 + + LCAO ALGORITHM --------------- ION=+74 ELEC=+3 -------------------------------- + + Density error is +0.00135466522603 + + LCAO ALGORITHM --------------- ION=+74 ELEC=+4 -------------------------------- + + Density error is +0.000204350175954 + + LCAO ALGORITHM --------------- ION=+74 ELEC=+5 -------------------------------- + + Density error is +4.66231154594e-05 + + LCAO ALGORITHM --------------- ION=+74 ELEC=+6 -------------------------------- + + Density error is +6.57634135559e-06 + + LCAO ALGORITHM --------------- ION=+74 ELEC=+7 -------------------------------- + + Density error is +6.25133330643e-07 + + LCAO ALGORITHM --------------- ION=+74 ELEC=+8 -------------------------------- + + Density error is +2.07787344389e-07 + + LCAO ALGORITHM --------------- ION=+74 ELEC=+9 -------------------------------- + + Density error is +3.68484066077e-08 + + charge density convergence is achieved + final etot is -219.70788713 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.12137868 -0.30696733 +0.23464878 + H2 +0.49076028 +0.12590619 -0.50180714 + H3 +0.66845956 +0.028348116 -0.22114332 + H4 +1.4457677 +0.35952959 +0.64594984 + C1 -2.4836089 -0.20681657 -0.15764816 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.320414 +0.545385 +1.508371 + +0.545385 -0.047252 +0.764951 + +1.508371 +0.764951 -0.720512 + TOTAL-PRESSURE: +0.184217 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0676562 -8.074113 +0.0064568485 +339.81817 +0.37188476 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.37188476 Kbar +Virial Term is +0.1842165 Kbar +Kenetic Term is +0.18766826 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.665932 +0.50365146 +1.3791577 ++0.50365146 +0.11215782 +0.77447596 ++1.3791577 +0.77447596 -0.66243554 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 74 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +734.079 (SEC) + + + LCAO ALGORITHM --------------- ION=+75 ELEC=+1 -------------------------------- + + Density error is +0.0137976841096 + + LCAO ALGORITHM --------------- ION=+75 ELEC=+2 -------------------------------- + + Density error is +0.00762898441719 + + LCAO ALGORITHM --------------- ION=+75 ELEC=+3 -------------------------------- + + Density error is +0.00105025196459 + + LCAO ALGORITHM --------------- ION=+75 ELEC=+4 -------------------------------- + + Density error is +0.000348529172606 + + LCAO ALGORITHM --------------- ION=+75 ELEC=+5 -------------------------------- + + Density error is +8.1994189548e-05 + + LCAO ALGORITHM --------------- ION=+75 ELEC=+6 -------------------------------- + + Density error is +1.05991151135e-05 + + LCAO ALGORITHM --------------- ION=+75 ELEC=+7 -------------------------------- + + Density error is +1.02450870935e-06 + + LCAO ALGORITHM --------------- ION=+75 ELEC=+8 -------------------------------- + + Density error is +1.67221348613e-07 + + LCAO ALGORITHM --------------- ION=+75 ELEC=+9 -------------------------------- + + Density error is +2.03734636069e-08 + + charge density convergence is achieved + final etot is -219.764030377 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.028980769 -0.20620781 +0.075003447 + H2 +0.33421985 -0.017463056 -0.29742038 + H3 +0.24061947 +0.34100305 +0.042281488 + H4 +0.66362051 +0.20750576 +0.36676067 + C1 -1.2094791 -0.32483795 -0.18662523 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.665415 +0.010992 +0.669763 + +0.010992 +0.484598 +0.658699 + +0.669763 +0.658699 -0.185841 + TOTAL-PRESSURE: +0.321391 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0676886 -8.0761763 +0.0084876527 +446.69758 +0.56808414 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.56808414 Kbar +Virial Term is +0.32139056 Kbar +Kenetic Term is +0.24669358 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.1440165 -0.0031099652 +0.50970213 +-0.0031099652 +0.65723708 +0.688138 ++0.50970213 +0.688138 -0.097001156 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 75 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +744.152 (SEC) + + + LCAO ALGORITHM --------------- ION=+76 ELEC=+1 -------------------------------- + + Density error is +0.0151987663901 + + LCAO ALGORITHM --------------- ION=+76 ELEC=+2 -------------------------------- + + Density error is +0.00853098622487 + + LCAO ALGORITHM --------------- ION=+76 ELEC=+3 -------------------------------- + + Density error is +0.00102987852793 + + LCAO ALGORITHM --------------- ION=+76 ELEC=+4 -------------------------------- + + Density error is +0.000244589576599 + + LCAO ALGORITHM --------------- ION=+76 ELEC=+5 -------------------------------- + + Density error is +8.46042839421e-05 + + LCAO ALGORITHM --------------- ION=+76 ELEC=+6 -------------------------------- + + Density error is +1.20537210955e-05 + + LCAO ALGORITHM --------------- ION=+76 ELEC=+7 -------------------------------- + + Density error is +1.06827684912e-06 + + LCAO ALGORITHM --------------- ION=+76 ELEC=+8 -------------------------------- + + Density error is +2.03512098478e-07 + + LCAO ALGORITHM --------------- ION=+76 ELEC=+9 -------------------------------- + + Density error is +2.60133128193e-08 + + charge density convergence is achieved + final etot is -219.782510147 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.062295653 -0.085272908 -0.11119515 + H2 +0.17090119 -0.16770589 -0.06999117 + H3 -0.23770777 +0.65382075 +0.34704991 + H4 -0.27849977 -0.0050294612 +0.040005216 + C1 +0.2830107 -0.39581249 -0.2058688 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.286651 -0.649071 -0.261866 + -0.649071 +0.978156 +0.507546 + -0.261866 +0.507546 +0.408305 + TOTAL-PRESSURE: +0.366604 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0675754 -8.0768554 +0.009280026 +488.39948 +0.6363274 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.6363274 Kbar +Virial Term is +0.3666035 Kbar +Kenetic Term is +0.2697239 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.24946153 -0.65176969 -0.43300914 +-0.65176969 +1.1423892 +0.54853273 +-0.43300914 +0.54853273 +0.51713148 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 76 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +754.24 (SEC) + + + LCAO ALGORITHM --------------- ION=+77 ELEC=+1 -------------------------------- + + Density error is +0.0141620293022 + + LCAO ALGORITHM --------------- ION=+77 ELEC=+2 -------------------------------- + + Density error is +0.00806793538541 + + LCAO ALGORITHM --------------- ION=+77 ELEC=+3 -------------------------------- + + Density error is +0.000886768232178 + + LCAO ALGORITHM --------------- ION=+77 ELEC=+4 -------------------------------- + + Density error is +0.000304277593087 + + LCAO ALGORITHM --------------- ION=+77 ELEC=+5 -------------------------------- + + Density error is +7.73492795387e-05 + + LCAO ALGORITHM --------------- ION=+77 ELEC=+6 -------------------------------- + + Density error is +1.06356740867e-05 + + LCAO ALGORITHM --------------- ION=+77 ELEC=+7 -------------------------------- + + Density error is +9.8701696177e-07 + + LCAO ALGORITHM --------------- ION=+77 ELEC=+8 -------------------------------- + + Density error is +1.09930955165e-07 + + LCAO ALGORITHM --------------- ION=+77 ELEC=+9 -------------------------------- + + Density error is +2.00067890731e-08 + + charge density convergence is achieved + final etot is -219.759441111 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.14266236 +0.046558419 -0.26304038 + H2 +0.025895339 -0.2329231 +0.13143801 + H3 -0.58648936 +0.80296424 +0.57507667 + H4 -1.0003912 -0.18205806 -0.24496493 + C1 +1.4183229 -0.43454149 -0.19850937 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.125415 -1.134995 -1.007363 + -1.134995 +1.154711 +0.301439 + -1.007363 +0.301439 +0.865519 + TOTAL-PRESSURE: +0.298272 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.067367 -8.0760076 +0.008640562 +454.74506 +0.54940979 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.54940979 Kbar +Virial Term is +0.29827191 Kbar +Kenetic Term is +0.25113789 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.62992882 -1.1608262 -1.1814769 +-1.1608262 +1.2994061 +0.35044047 +-1.1814769 +0.35044047 +0.97875211 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 77 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +764.292 (SEC) + + + LCAO ALGORITHM --------------- ION=+78 ELEC=+1 -------------------------------- + + Density error is +0.0126944110661 + + LCAO ALGORITHM --------------- ION=+78 ELEC=+2 -------------------------------- + + Density error is +0.00702941947302 + + LCAO ALGORITHM --------------- ION=+78 ELEC=+3 -------------------------------- + + Density error is +0.00126586148828 + + LCAO ALGORITHM --------------- ION=+78 ELEC=+4 -------------------------------- + + Density error is +0.000238944510229 + + LCAO ALGORITHM --------------- ION=+78 ELEC=+5 -------------------------------- + + Density error is +5.15874165047e-05 + + LCAO ALGORITHM --------------- ION=+78 ELEC=+6 -------------------------------- + + Density error is +6.8011379994e-06 + + LCAO ALGORITHM --------------- ION=+78 ELEC=+7 -------------------------------- + + Density error is +6.45044978463e-07 + + LCAO ALGORITHM --------------- ION=+78 ELEC=+8 -------------------------------- + + Density error is +2.6164295397e-07 + + LCAO ALGORITHM --------------- ION=+78 ELEC=+9 -------------------------------- + + Density error is +1.97822832915e-08 + + charge density convergence is achieved + final etot is -219.732191843 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.20863675 +0.17835163 -0.32451754 + H2 -0.09655349 -0.15383161 +0.27389642 + H3 -0.65299285 +0.65438049 +0.60883589 + H4 -1.3663714 -0.27811596 -0.44964302 + C1 +1.907281 -0.40078455 -0.10857175 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.707918 -1.218604 -1.390655 + -1.218604 +0.809655 -0.000143 + -1.390655 -0.000143 +1.008729 + TOTAL-PRESSURE: +0.036822 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0672174 -8.0750062 +0.0077888637 +409.92094 +0.26320519 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.26320519 Kbar +Virial Term is +0.036821912 Kbar +Kenetic Term is +0.22638328 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.2736832 -1.295899 -1.561319 +-1.295899 +0.93844043 +0.05805908 +-1.561319 +0.05805908 +1.1248584 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 78 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +774.383 (SEC) + + + LCAO ALGORITHM --------------- ION=+79 ELEC=+1 -------------------------------- + + Density error is +0.0128642183119 + + LCAO ALGORITHM --------------- ION=+79 ELEC=+2 -------------------------------- + + Density error is +0.00683984546262 + + LCAO ALGORITHM --------------- ION=+79 ELEC=+3 -------------------------------- + + Density error is +0.00195198244719 + + LCAO ALGORITHM --------------- ION=+79 ELEC=+4 -------------------------------- + + Density error is +0.000269500905701 + + LCAO ALGORITHM --------------- ION=+79 ELEC=+5 -------------------------------- + + Density error is +5.88740195573e-05 + + LCAO ALGORITHM --------------- ION=+79 ELEC=+6 -------------------------------- + + Density error is +8.97529759452e-06 + + LCAO ALGORITHM --------------- ION=+79 ELEC=+7 -------------------------------- + + Density error is +8.60590857564e-07 + + LCAO ALGORITHM --------------- ION=+79 ELEC=+8 -------------------------------- + + Density error is +3.19020855842e-07 + + LCAO ALGORITHM --------------- ION=+79 ELEC=+9 -------------------------------- + + Density error is +3.31037193527e-08 + + charge density convergence is achieved + final etot is -219.723857857 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.26138401 +0.29861422 -0.27080893 + H2 -0.20710307 +0.058212047 +0.35211405 + H3 -0.43965649 +0.22999355 +0.42838569 + H4 -1.3697531 -0.27848589 -0.56368491 + C1 +1.7551287 -0.30833393 +0.053994102 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.953905 -0.850454 -1.392306 + -0.850454 -0.010223 -0.396477 + -1.392306 -0.396477 +0.786652 + TOTAL-PRESSURE: -0.392492 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0671623 -8.0746999 +0.0075376868 +396.70172 -0.17340905 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.17340905 Kbar +Virial Term is -0.39249187 Kbar +Kenetic Term is +0.21908283 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.5353416 -0.97790713 -1.5427743 +-0.97790713 +0.10158439 -0.3368272 +-1.5427743 -0.3368272 +0.91353003 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 79 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +784.483 (SEC) + + + LCAO ALGORITHM --------------- ION=+80 ELEC=+1 -------------------------------- + + Density error is +0.0138090574308 + + LCAO ALGORITHM --------------- ION=+80 ELEC=+2 -------------------------------- + + Density error is +0.0074839842333 + + LCAO ALGORITHM --------------- ION=+80 ELEC=+3 -------------------------------- + + Density error is +0.00188934675629 + + LCAO ALGORITHM --------------- ION=+80 ELEC=+4 -------------------------------- + + Density error is +0.000391006828427 + + LCAO ALGORITHM --------------- ION=+80 ELEC=+5 -------------------------------- + + Density error is +7.99528079626e-05 + + LCAO ALGORITHM --------------- ION=+80 ELEC=+6 -------------------------------- + + Density error is +1.24595060323e-05 + + LCAO ALGORITHM --------------- ION=+80 ELEC=+7 -------------------------------- + + Density error is +1.12559235378e-06 + + LCAO ALGORITHM --------------- ION=+80 ELEC=+8 -------------------------------- + + Density error is +3.93368167995e-07 + + LCAO ALGORITHM --------------- ION=+80 ELEC=+9 -------------------------------- + + Density error is +7.26955775659e-08 + + charge density convergence is achieved + final etot is -219.724297012 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.30094939 +0.39602611 -0.12226437 + H2 -0.31453305 +0.32999067 +0.38196185 + H3 -0.094910731 -0.30065245 +0.12738875 + H4 -1.0260298 -0.17326075 -0.58386924 + C1 +1.1345242 -0.25210358 +0.19678301 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.735509 -0.145600 -1.113345 + -0.145600 -1.006559 -0.810233 + -1.113345 -0.810233 +0.306638 + TOTAL-PRESSURE: -0.811810 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0671307 -8.0747161 +0.0075854336 +399.21459 -0.59133926 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.59133926 Kbar +Virial Term is -0.81180984 Kbar +Kenetic Term is +0.22047058 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.2947638 -0.29099597 -1.215253 +-0.29099597 -0.92493368 -0.77269005 +-1.215253 -0.77269005 +0.44567966 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 80 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +794.572 (SEC) + + + LCAO ALGORITHM --------------- ION=+81 ELEC=+1 -------------------------------- + + Density error is +0.0141928252687 + + LCAO ALGORITHM --------------- ION=+81 ELEC=+2 -------------------------------- + + Density error is +0.00783376501503 + + LCAO ALGORITHM --------------- ION=+81 ELEC=+3 -------------------------------- + + Density error is +0.00127037556367 + + LCAO ALGORITHM --------------- ION=+81 ELEC=+4 -------------------------------- + + Density error is +0.000402269796243 + + LCAO ALGORITHM --------------- ION=+81 ELEC=+5 -------------------------------- + + Density error is +9.19540277654e-05 + + LCAO ALGORITHM --------------- ION=+81 ELEC=+6 -------------------------------- + + Density error is +1.34431843898e-05 + + LCAO ALGORITHM --------------- ION=+81 ELEC=+7 -------------------------------- + + Density error is +1.31057161913e-06 + + LCAO ALGORITHM --------------- ION=+81 ELEC=+8 -------------------------------- + + Density error is +2.54990156934e-07 + + LCAO ALGORITHM --------------- ION=+81 ELEC=+9 -------------------------------- + + Density error is +3.24421138074e-08 + + charge density convergence is achieved + final etot is -219.713756558 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.32176428 +0.46045889 +0.064821536 + H2 -0.41469133 +0.57077504 +0.38492305 + H3 +0.218693 -0.75647477 -0.17054326 + H4 -0.3612856 +0.045785591 -0.51303146 + C1 +0.23551965 -0.32054474 +0.23383013 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.974660 +0.720117 -0.689852 + +0.720117 -1.814605 -1.135006 + -0.689852 -1.135006 -0.236216 + TOTAL-PRESSURE: -1.008493 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0670701 -8.0743287 +0.0072586786 +382.01777 -0.79752003 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.79752003 Kbar +Virial Term is -1.0084935 Kbar +Kenetic Term is +0.21097345 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.53432418 +0.59234187 -0.72277737 ++0.59234187 -1.7642989 -1.145917 +-0.72277737 -1.145917 -0.093937001 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 81 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +804.618 (SEC) + + + LCAO ALGORITHM --------------- ION=+82 ELEC=+1 -------------------------------- + + Density error is +0.0131601726173 + + LCAO ALGORITHM --------------- ION=+82 ELEC=+2 -------------------------------- + + Density error is +0.00751207288589 + + LCAO ALGORITHM --------------- ION=+82 ELEC=+3 -------------------------------- + + Density error is +0.00105321512554 + + LCAO ALGORITHM --------------- ION=+82 ELEC=+4 -------------------------------- + + Density error is +0.000284230457198 + + LCAO ALGORITHM --------------- ION=+82 ELEC=+5 -------------------------------- + + Density error is +8.6521967392e-05 + + LCAO ALGORITHM --------------- ION=+82 ELEC=+6 -------------------------------- + + Density error is +1.24742295173e-05 + + LCAO ALGORITHM --------------- ION=+82 ELEC=+7 -------------------------------- + + Density error is +1.33577928121e-06 + + LCAO ALGORITHM --------------- ION=+82 ELEC=+8 -------------------------------- + + Density error is +2.53618554261e-07 + + LCAO ALGORITHM --------------- ION=+82 ELEC=+9 -------------------------------- + + Density error is +2.62359474004e-08 + + charge density convergence is achieved + final etot is -219.68661227 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.31343281 +0.48452304 +0.22323837 + H2 -0.492269 +0.71067435 +0.37744893 + H3 +0.40853097 -1.0349356 -0.38117471 + H4 +0.50856418 +0.35687465 -0.37719769 + C1 -0.73825895 -0.51713648 +0.1576851 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.188942 +1.560129 -0.254857 + +1.560129 -2.181664 -1.300169 + -0.254857 -1.300169 -0.656752 + TOTAL-PRESSURE: -0.883158 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.066958 -8.0733312 +0.0063732441 +335.41814 -0.69791996 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.69791996 Kbar +Virial Term is -0.88315827 Kbar +Kenetic Term is +0.1852383 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.55322732 +1.4642625 -0.22888375 ++1.4642625 -2.1249684 -1.3714895 +-0.22888375 -1.3714895 -0.52201877 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 82 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +814.677 (SEC) + + + LCAO ALGORITHM --------------- ION=+83 ELEC=+1 -------------------------------- + + Density error is +0.0117683431734 + + LCAO ALGORITHM --------------- ION=+83 ELEC=+2 -------------------------------- + + Density error is +0.00664255621183 + + LCAO ALGORITHM --------------- ION=+83 ELEC=+3 -------------------------------- + + Density error is +0.00143993078233 + + LCAO ALGORITHM --------------- ION=+83 ELEC=+4 -------------------------------- + + Density error is +0.00032395581301 + + LCAO ALGORITHM --------------- ION=+83 ELEC=+5 -------------------------------- + + Density error is +6.76609443754e-05 + + LCAO ALGORITHM --------------- ION=+83 ELEC=+6 -------------------------------- + + Density error is +1.00475701498e-05 + + LCAO ALGORITHM --------------- ION=+83 ELEC=+7 -------------------------------- + + Density error is +9.74449731345e-07 + + LCAO ALGORITHM --------------- ION=+83 ELEC=+8 -------------------------------- + + Density error is +2.96596433344e-07 + + LCAO ALGORITHM --------------- ION=+83 ELEC=+9 -------------------------------- + + Density error is +6.71651403662e-08 + + charge density convergence is achieved + final etot is -219.662922911 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.26568132 +0.46498834 +0.29892605 + H2 -0.52907242 +0.71196937 +0.36842411 + H3 +0.44376648 -1.1047578 -0.46465313 + H4 +1.2754944 +0.65822305 -0.2398939 + C1 -1.4558698 -0.73042301 +0.037196874 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.308372 +2.138338 +0.053062 + +2.138338 -2.039000 -1.296944 + +0.053062 -1.296944 -0.832961 + TOTAL-PRESSURE: -0.521196 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0668123 -8.0724606 +0.0056483638 +297.26834 -0.35702651 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.35702651 Kbar +Virial Term is -0.52119618 Kbar +Kenetic Term is +0.16416966 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.5384359 +2.0761431 +0.099132429 ++2.0761431 -1.9001401 -1.4215297 ++0.099132429 -1.4215297 -0.7093753 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 83 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +824.736 (SEC) + + + LCAO ALGORITHM --------------- ION=+84 ELEC=+1 -------------------------------- + + Density error is +0.0116129929648 + + LCAO ALGORITHM --------------- ION=+84 ELEC=+2 -------------------------------- + + Density error is +0.00611448559993 + + LCAO ALGORITHM --------------- ION=+84 ELEC=+3 -------------------------------- + + Density error is +0.00166961406954 + + LCAO ALGORITHM --------------- ION=+84 ELEC=+4 -------------------------------- + + Density error is +0.000183575768286 + + LCAO ALGORITHM --------------- ION=+84 ELEC=+5 -------------------------------- + + Density error is +3.68656804367e-05 + + LCAO ALGORITHM --------------- ION=+84 ELEC=+6 -------------------------------- + + Density error is +6.27187721053e-06 + + LCAO ALGORITHM --------------- ION=+84 ELEC=+7 -------------------------------- + + Density error is +5.33500455949e-07 + + LCAO ALGORITHM --------------- ION=+84 ELEC=+8 -------------------------------- + + Density error is +2.25640730064e-07 + + LCAO ALGORITHM --------------- ION=+84 ELEC=+9 -------------------------------- + + Density error is +2.89315576095e-08 + + charge density convergence is achieved + final etot is -219.677117536 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.17476862 +0.4036759 +0.26600726 + H2 -0.51104828 +0.56436724 +0.36014666 + H3 +0.32132894 -0.96896926 -0.40427073 + H4 +1.5203701 +0.77155726 -0.16803577 + C1 -1.5054193 -0.77063115 -0.053847418 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.816062 +2.176839 +0.127020 + +2.176839 -1.488009 -1.155801 + +0.127020 -1.155801 -0.708264 + TOTAL-PRESSURE: -0.126737 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.066748 -8.0729823 +0.0062343011 +328.1057 +0.054463167 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.054463167 Kbar +Virial Term is -0.12673676 Kbar +Kenetic Term is +0.18119993 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.9400526 +2.1609319 +0.15302852 ++2.1609319 -1.1874677 -1.3154437 ++0.15302852 -1.3154437 -0.58919545 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 84 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +834.816 (SEC) + + + LCAO ALGORITHM --------------- ION=+85 ELEC=+1 -------------------------------- + + Density error is +0.0131269444872 + + LCAO ALGORITHM --------------- ION=+85 ELEC=+2 -------------------------------- + + Density error is +0.00710915957186 + + LCAO ALGORITHM --------------- ION=+85 ELEC=+3 -------------------------------- + + Density error is +0.00138601079862 + + LCAO ALGORITHM --------------- ION=+85 ELEC=+4 -------------------------------- + + Density error is +0.00028235230408 + + LCAO ALGORITHM --------------- ION=+85 ELEC=+5 -------------------------------- + + Density error is +6.15794188384e-05 + + LCAO ALGORITHM --------------- ION=+85 ELEC=+6 -------------------------------- + + Density error is +8.57001486267e-06 + + LCAO ALGORITHM --------------- ION=+85 ELEC=+7 -------------------------------- + + Density error is +9.16728673825e-07 + + LCAO ALGORITHM --------------- ION=+85 ELEC=+8 -------------------------------- + + Density error is +2.70320502856e-07 + + LCAO ALGORITHM --------------- ION=+85 ELEC=+9 -------------------------------- + + Density error is +3.69792346871e-08 + + charge density convergence is achieved + final etot is -219.730125681 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.048955957 +0.30768577 +0.13504881 + H2 -0.43262924 +0.28494309 +0.34854733 + H3 +0.054774717 -0.65139227 -0.19887471 + H4 +1.0815717 +0.58369958 -0.15750113 + C1 -0.75267315 -0.52493617 -0.1272203 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.501404 +1.538605 -0.019705 + +1.538605 -0.722439 -0.898337 + -0.019705 -0.898337 -0.288438 + TOTAL-PRESSURE: +0.163509 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.066806 -8.0749303 +0.0081243124 +427.57531 +0.39964239 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.39964239 Kbar +Virial Term is +0.16350929 Kbar +Kenetic Term is +0.23613309 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.5950077 +1.5827071 -0.029813929 ++1.5827071 -0.23448363 -1.0779592 +-0.029813929 -1.0779592 -0.16159686 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 85 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +844.886 (SEC) + + + LCAO ALGORITHM --------------- ION=+86 ELEC=+1 -------------------------------- + + Density error is +0.0152811139388 + + LCAO ALGORITHM --------------- ION=+86 ELEC=+2 -------------------------------- + + Density error is +0.00848868604029 + + LCAO ALGORITHM --------------- ION=+86 ELEC=+3 -------------------------------- + + Density error is +0.00122565463356 + + LCAO ALGORITHM --------------- ION=+86 ELEC=+4 -------------------------------- + + Density error is +0.000399010813433 + + LCAO ALGORITHM --------------- ION=+86 ELEC=+5 -------------------------------- + + Density error is +9.29968990845e-05 + + LCAO ALGORITHM --------------- ION=+86 ELEC=+6 -------------------------------- + + Density error is +1.1697555409e-05 + + LCAO ALGORITHM --------------- ION=+86 ELEC=+7 -------------------------------- + + Density error is +1.15270663165e-06 + + LCAO ALGORITHM --------------- ION=+86 ELEC=+8 -------------------------------- + + Density error is +1.45127308519e-07 + + LCAO ALGORITHM --------------- ION=+86 ELEC=+9 -------------------------------- + + Density error is +2.67129584347e-08 + + charge density convergence is achieved + final etot is -219.772878517 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.091363801 +0.18767826 -0.046484206 + H2 -0.30106637 -0.070912318 +0.32167762 + H3 -0.3048687 -0.21556115 +0.1158357 + H4 +0.24566472 +0.17603599 -0.13667502 + C1 +0.45163416 -0.077240775 -0.2543541 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.700693 +0.410612 -0.251514 + +0.410612 +0.051625 -0.533661 + -0.251514 -0.533661 +0.323916 + TOTAL-PRESSURE: +0.358745 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0668178 -8.0765014 +0.009683576 +509.63796 +0.64019772 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.64019772 Kbar +Virial Term is +0.35874464 Kbar +Kenetic Term is +0.28145308 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.79102968 +0.49863296 -0.28544678 ++0.49863296 +0.66092546 -0.73082525 +-0.28544678 -0.73082525 +0.46863801 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 86 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +854.938 (SEC) + + + LCAO ALGORITHM --------------- ION=+87 ELEC=+1 -------------------------------- + + Density error is +0.0156202168905 + + LCAO ALGORITHM --------------- ION=+87 ELEC=+2 -------------------------------- + + Density error is +0.00885616882984 + + LCAO ALGORITHM --------------- ION=+87 ELEC=+3 -------------------------------- + + Density error is +0.00111916905528 + + LCAO ALGORITHM --------------- ION=+87 ELEC=+4 -------------------------------- + + Density error is +0.000301099332696 + + LCAO ALGORITHM --------------- ION=+87 ELEC=+5 -------------------------------- + + Density error is +9.5294774812e-05 + + LCAO ALGORITHM --------------- ION=+87 ELEC=+6 -------------------------------- + + Density error is +1.28599039421e-05 + + LCAO ALGORITHM --------------- ION=+87 ELEC=+7 -------------------------------- + + Density error is +1.14399214855e-06 + + LCAO ALGORITHM --------------- ION=+87 ELEC=+8 -------------------------------- + + Density error is +2.0203334324e-07 + + LCAO ALGORITHM --------------- ION=+87 ELEC=+9 -------------------------------- + + Density error is +3.43091460328e-08 + + charge density convergence is achieved + final etot is -219.768685683 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.22044318 +0.053890933 -0.20763712 + H2 -0.1406235 -0.40392504 +0.25943487 + H3 -0.63675621 +0.21312091 +0.43154633 + H4 -0.56720844 -0.26615234 -0.054587727 + C1 +1.5650313 +0.40306553 -0.42875635 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.123518 -0.782633 -0.401997 + -0.782633 +0.623457 -0.109502 + -0.401997 -0.109502 +0.898244 + TOTAL-PRESSURE: +0.466061 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0666864 -8.0763473 +0.0096609253 +508.44587 +0.74685585 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.74685585 Kbar +Virial Term is +0.46606111 Kbar +Kenetic Term is +0.28079474 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.054653057 -0.69257081 -0.43376722 +-0.69257081 +1.2285022 -0.32875785 +-0.43376722 -0.32875785 +1.0667184 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 87 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +864.997 (SEC) + + + LCAO ALGORITHM --------------- ION=+88 ELEC=+1 -------------------------------- + + Density error is +0.0142096461235 + + LCAO ALGORITHM --------------- ION=+88 ELEC=+2 -------------------------------- + + Density error is +0.00816560564873 + + LCAO ALGORITHM --------------- ION=+88 ELEC=+3 -------------------------------- + + Density error is +0.000979464134127 + + LCAO ALGORITHM --------------- ION=+88 ELEC=+4 -------------------------------- + + Density error is +0.000311204855503 + + LCAO ALGORITHM --------------- ION=+88 ELEC=+5 -------------------------------- + + Density error is +8.00090083677e-05 + + LCAO ALGORITHM --------------- ION=+88 ELEC=+6 -------------------------------- + + Density error is +1.15991898955e-05 + + LCAO ALGORITHM --------------- ION=+88 ELEC=+7 -------------------------------- + + Density error is +9.69715516129e-07 + + LCAO ALGORITHM --------------- ION=+88 ELEC=+8 -------------------------------- + + Density error is +8.81396615146e-08 + + charge density convergence is achieved + final etot is -219.736503629 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.31583719 -0.086893284 -0.28129445 + H2 +0.010561342 -0.59657746 +0.14006579 + H3 -0.76769132 +0.48337241 +0.57855396 + H4 -1.1160683 -0.60682934 +0.083923571 + C1 +2.1890355 +0.80692768 -0.52124887 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.773644 -1.626646 -0.334524 + -1.626646 +0.804105 +0.286438 + -0.334524 +0.286438 +1.134996 + TOTAL-PRESSURE: +0.388486 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0665206 -8.0751647 +0.008644081 +454.93026 +0.63972576 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.63972576 Kbar +Virial Term is +0.38848559 Kbar +Kenetic Term is +0.25124016 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.71212573 -1.5716959 -0.34636369 +-1.5716959 +1.3004794 +0.049602624 +-0.34636369 +0.049602624 +1.3308236 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 88 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +874.182 (SEC) + + + LCAO ALGORITHM --------------- ION=+89 ELEC=+1 -------------------------------- + + Density error is +0.0132592361345 + + LCAO ALGORITHM --------------- ION=+89 ELEC=+2 -------------------------------- + + Density error is +0.00728625499755 + + LCAO ALGORITHM --------------- ION=+89 ELEC=+3 -------------------------------- + + Density error is +0.00165911378164 + + LCAO ALGORITHM --------------- ION=+89 ELEC=+4 -------------------------------- + + Density error is +0.000237640931738 + + LCAO ALGORITHM --------------- ION=+89 ELEC=+5 -------------------------------- + + Density error is +5.38881562244e-05 + + LCAO ALGORITHM --------------- ION=+89 ELEC=+6 -------------------------------- + + Density error is +7.070805169e-06 + + LCAO ALGORITHM --------------- ION=+89 ELEC=+7 -------------------------------- + + Density error is +7.87845903705e-07 + + LCAO ALGORITHM --------------- ION=+89 ELEC=+8 -------------------------------- + + Density error is +2.69187552066e-07 + + LCAO ALGORITHM --------------- ION=+89 ELEC=+9 -------------------------------- + + Density error is +2.19723061471e-08 + + charge density convergence is achieved + final etot is -219.715336453 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.36424947 -0.23039861 -0.23381523 + H2 +0.11614164 -0.57338759 -0.044226394 + H3 -0.58874342 +0.52558708 +0.43906487 + H4 -1.3399564 -0.78908731 +0.24753416 + C1 +2.1768076 +1.0672864 -0.40855741 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.249745 -1.902788 +0.002743 + -1.902788 +0.549669 +0.604224 + +0.002743 +0.604224 +0.833208 + TOTAL-PRESSURE: +0.044377 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0664465 -8.0743868 +0.0079402856 +417.89014 +0.27516155 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.27516155 Kbar +Virial Term is +0.044377191 Kbar +Kenetic Term is +0.23078436 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.1285176 -1.8951578 +0.012830723 +-1.8951578 +0.90451774 +0.37123211 ++0.012830723 +0.37123211 +1.0494846 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 89 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +884.2 (SEC) + + + LCAO ALGORITHM --------------- ION=+90 ELEC=+1 -------------------------------- + + Density error is +0.0136724373994 + + LCAO ALGORITHM --------------- ION=+90 ELEC=+2 -------------------------------- + + Density error is +0.00722389205357 + + LCAO ALGORITHM --------------- ION=+90 ELEC=+3 -------------------------------- + + Density error is +0.00225076203436 + + LCAO ALGORITHM --------------- ION=+90 ELEC=+4 -------------------------------- + + Density error is +0.000238574389462 + + LCAO ALGORITHM --------------- ION=+90 ELEC=+5 -------------------------------- + + Density error is +3.57311004972e-05 + + LCAO ALGORITHM --------------- ION=+90 ELEC=+6 -------------------------------- + + Density error is +6.25233338324e-06 + + LCAO ALGORITHM --------------- ION=+90 ELEC=+7 -------------------------------- + + Density error is +9.97740272868e-07 + + LCAO ALGORITHM --------------- ION=+90 ELEC=+8 -------------------------------- + + Density error is +2.67703732335e-07 + + LCAO ALGORITHM --------------- ION=+90 ELEC=+9 -------------------------------- + + Density error is +2.07882456909e-08 + + charge density convergence is achieved + final etot is -219.714664713 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.36332229 -0.37076544 -0.079541323 + H2 +0.16097403 -0.35157006 -0.27306009 + H3 -0.16433987 +0.40832617 +0.062589634 + H4 -1.2442408 -0.79043479 +0.40481309 + C1 +1.610929 +1.1044441 -0.11480131 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.511010 -1.623250 +0.517633 + -1.623250 +0.034740 +0.870206 + +0.517633 +0.870206 +0.044942 + TOTAL-PRESSURE: -0.477109 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0664488 -8.0743621 +0.0079133245 +416.4712 -0.24710861 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.24710861 Kbar +Virial Term is -0.47710934 Kbar +Kenetic Term is +0.23000073 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.2655357 -1.647027 +0.54575089 +-1.647027 +0.2728453 +0.66955344 ++0.54575089 +0.66955344 +0.25136463 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 90 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +894.256 (SEC) + + + LCAO ALGORITHM --------------- ION=+91 ELEC=+1 -------------------------------- + + Density error is +0.0142500358916 + + LCAO ALGORITHM --------------- ION=+91 ELEC=+2 -------------------------------- + + Density error is +0.00762600532178 + + LCAO ALGORITHM --------------- ION=+91 ELEC=+3 -------------------------------- + + Density error is +0.00193542036553 + + LCAO ALGORITHM --------------- ION=+91 ELEC=+4 -------------------------------- + + Density error is +0.000344988140533 + + LCAO ALGORITHM --------------- ION=+91 ELEC=+5 -------------------------------- + + Density error is +7.14618738979e-05 + + LCAO ALGORITHM --------------- ION=+91 ELEC=+6 -------------------------------- + + Density error is +1.13805670226e-05 + + LCAO ALGORITHM --------------- ION=+91 ELEC=+7 -------------------------------- + + Density error is +1.22846832568e-06 + + LCAO ALGORITHM --------------- ION=+91 ELEC=+8 -------------------------------- + + Density error is +4.106119019e-07 + + LCAO ALGORITHM --------------- ION=+91 ELEC=+9 -------------------------------- + + Density error is +5.60964332592e-08 + + charge density convergence is achieved + final etot is -219.715181172 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.31961672 -0.49728757 +0.12884011 + H2 +0.15696258 -0.029542239 -0.50153102 + H3 +0.32310418 +0.25732967 -0.37898723 + H4 -0.83855459 -0.58916499 +0.52953196 + C1 +0.67810454 +0.85866513 +0.22214618 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.424800 -0.927074 +1.016398 + -0.927074 -0.440615 +1.120265 + +1.016398 +1.120265 -0.951593 + TOTAL-PRESSURE: -0.939003 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.066449 -8.0743811 +0.0079320843 +417.45851 -0.70845685 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.70845685 Kbar +Virial Term is -0.93900283 Kbar +Kenetic Term is +0.23054599 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.050835 -0.95452824 +1.0547143 +-0.95452824 -0.2773493 +0.97166625 ++1.0547143 +0.97166625 -0.79718626 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 91 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +904.322 (SEC) + + + LCAO ALGORITHM --------------- ION=+92 ELEC=+1 -------------------------------- + + Density error is +0.0139132270279 + + LCAO ALGORITHM --------------- ION=+92 ELEC=+2 -------------------------------- + + Density error is +0.00771915473493 + + LCAO ALGORITHM --------------- ION=+92 ELEC=+3 -------------------------------- + + Density error is +0.0010645415135 + + LCAO ALGORITHM --------------- ION=+92 ELEC=+4 -------------------------------- + + Density error is +0.000361028824876 + + LCAO ALGORITHM --------------- ION=+92 ELEC=+5 -------------------------------- + + Density error is +8.49747136507e-05 + + LCAO ALGORITHM --------------- ION=+92 ELEC=+6 -------------------------------- + + Density error is +1.2648775625e-05 + + LCAO ALGORITHM --------------- ION=+92 ELEC=+7 -------------------------------- + + Density error is +1.45450261894e-06 + + LCAO ALGORITHM --------------- ION=+92 ELEC=+8 -------------------------------- + + Density error is +2.99935409208e-07 + + LCAO ALGORITHM --------------- ION=+92 ELEC=+9 -------------------------------- + + Density error is +2.85856956867e-08 + + charge density convergence is achieved + final etot is -219.698326817 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.24442894 -0.59504272 +0.32590072 + H2 +0.13138138 +0.27389807 -0.68081429 + H3 +0.71161514 +0.15503043 -0.72693291 + H4 -0.1559917 -0.17541034 +0.59921424 + C1 -0.44257588 +0.34152455 +0.48263224 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.911427 +0.015767 +1.324195 + +0.015767 -0.615861 +1.334613 + +1.324195 +1.334613 -1.823274 + TOTAL-PRESSURE: -1.116854 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0664088 -8.0737617 +0.0073528766 +386.97533 -0.90314244 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.90314244 Kbar +Virial Term is -1.1168538 Kbar +Kenetic Term is +0.21371132 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.47682646 -0.0035228984 +1.351391 +-0.0035228984 -0.49272693 +1.2402067 ++1.351391 +1.2402067 -1.7398739 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 92 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +914.363 (SEC) + + + LCAO ALGORITHM --------------- ION=+93 ELEC=+1 -------------------------------- + + Density error is +0.0125270157765 + + LCAO ALGORITHM --------------- ION=+93 ELEC=+2 -------------------------------- + + Density error is +0.00727226407923 + + LCAO ALGORITHM --------------- ION=+93 ELEC=+3 -------------------------------- + + Density error is +0.000896931119316 + + LCAO ALGORITHM --------------- ION=+93 ELEC=+4 -------------------------------- + + Density error is +0.000311380733188 + + LCAO ALGORITHM --------------- ION=+93 ELEC=+5 -------------------------------- + + Density error is +7.7038542158e-05 + + LCAO ALGORITHM --------------- ION=+93 ELEC=+6 -------------------------------- + + Density error is +1.1191196557e-05 + + LCAO ALGORITHM --------------- ION=+93 ELEC=+7 -------------------------------- + + Density error is +1.50748908719e-06 + + LCAO ALGORITHM --------------- ION=+93 ELEC=+8 -------------------------------- + + Density error is +2.5875274921e-07 + + LCAO ALGORITHM --------------- ION=+93 ELEC=+9 -------------------------------- + + Density error is +1.69494161836e-08 + + charge density convergence is achieved + final etot is -219.665627865 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.15038415 -0.64884845 +0.45710607 + H2 +0.11149014 +0.46937447 -0.7766501 + H3 +0.91695632 +0.12369935 -0.89641653 + H4 +0.65996479 +0.38215095 +0.60129181 + C1 -1.5380271 -0.32637631 +0.61466874 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.102293 +0.977049 +1.361206 + +0.977049 -0.401568 +1.458701 + +1.361206 +1.458701 -2.319894 + TOTAL-PRESSURE: -0.941252 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0663108 -8.07256 +0.006249207 +328.89018 -0.75961867 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.75961867 Kbar +Virial Term is -0.94125184 Kbar +Kenetic Term is +0.18163317 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.29272522 +0.95448487 +1.3446354 ++0.95448487 -0.28985803 +1.4045765 ++1.3446354 +1.4045765 -2.2817232 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 93 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +924.396 (SEC) + + + LCAO ALGORITHM --------------- ION=+94 ELEC=+1 -------------------------------- + + Density error is +0.0116291768365 + + LCAO ALGORITHM --------------- ION=+94 ELEC=+2 -------------------------------- + + Density error is +0.00643935812819 + + LCAO ALGORITHM --------------- ION=+94 ELEC=+3 -------------------------------- + + Density error is +0.00154837156574 + + LCAO ALGORITHM --------------- ION=+94 ELEC=+4 -------------------------------- + + Density error is +0.000248604754714 + + LCAO ALGORITHM --------------- ION=+94 ELEC=+5 -------------------------------- + + Density error is +5.29829767387e-05 + + LCAO ALGORITHM --------------- ION=+94 ELEC=+6 -------------------------------- + + Density error is +7.29386715063e-06 + + LCAO ALGORITHM --------------- ION=+94 ELEC=+7 -------------------------------- + + Density error is +8.7176416319e-07 + + LCAO ALGORITHM --------------- ION=+94 ELEC=+8 -------------------------------- + + Density error is +2.88714133435e-07 + + LCAO ALGORITHM --------------- ION=+94 ELEC=+9 -------------------------------- + + Density error is +5.80100099925e-08 + + charge density convergence is achieved + final etot is -219.645598317 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.05093823 -0.64771835 +0.48879141 + H2 +0.11659617 +0.50968997 -0.77472788 + H3 +0.90868409 +0.15546501 -0.85493567 + H4 +1.2871336 +0.8585798 +0.54607817 + C1 -2.2614757 -0.87601643 +0.59479397 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.641754 +1.605844 +1.142849 + +1.605844 +0.052392 +1.462689 + +1.142849 +1.462689 -2.310500 + TOTAL-PRESSURE: -0.538785 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0661961 -8.071824 +0.0056278583 +296.18915 -0.37521091 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.37521091 Kbar +Virial Term is -0.53878458 Kbar +Kenetic Term is +0.16357367 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.94299056 +1.5777599 +1.0566159 ++1.5777599 +0.1917319 +1.4281126 ++1.0566159 +1.4281126 -2.2603552 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 94 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +934.408 (SEC) + + + LCAO ALGORITHM --------------- ION=+95 ELEC=+1 -------------------------------- + + Density error is +0.0122892117834 + + LCAO ALGORITHM --------------- ION=+95 ELEC=+2 -------------------------------- + + Density error is +0.00637967657572 + + LCAO ALGORITHM --------------- ION=+95 ELEC=+3 -------------------------------- + + Density error is +0.00188535956582 + + LCAO ALGORITHM --------------- ION=+95 ELEC=+4 -------------------------------- + + Density error is +0.000214582306513 + + LCAO ALGORITHM --------------- ION=+95 ELEC=+5 -------------------------------- + + Density error is +4.8786166543e-05 + + LCAO ALGORITHM --------------- ION=+95 ELEC=+6 -------------------------------- + + Density error is +7.72429904288e-06 + + LCAO ALGORITHM --------------- ION=+95 ELEC=+7 -------------------------------- + + Density error is +6.66020438958e-07 + + LCAO ALGORITHM --------------- ION=+95 ELEC=+8 -------------------------------- + + Density error is +2.00367035203e-07 + + LCAO ALGORITHM --------------- ION=+95 ELEC=+9 -------------------------------- + + Density error is +4.57808294058e-08 + + charge density convergence is achieved + final etot is -219.671709191 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.03867636 -0.58791769 +0.40803063 + H2 +0.15634343 +0.3868983 -0.67886201 + H3 +0.68033851 +0.23581707 -0.59148895 + H4 +1.3742043 +0.95097854 +0.46159889 + C1 -2.2495626 -0.98577622 +0.40072144 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.966806 +1.544557 +0.731789 + +1.544557 +0.435544 +1.363382 + +0.731789 +1.363382 -1.769660 + TOTAL-PRESSURE: -0.122437 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0662003 -8.0727835 +0.0065831723 +346.46648 +0.06890328 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.06890328 Kbar +Virial Term is -0.12243659 Kbar +Kenetic Term is +0.19133987 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.2112338 +1.5469112 +0.57261627 ++1.5469112 +0.65111919 +1.3302242 ++0.57261627 +1.3302242 -1.6556432 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 95 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +944.474 (SEC) + + + LCAO ALGORITHM --------------- ION=+96 ELEC=+1 -------------------------------- + + Density error is +0.014722563134 + + LCAO ALGORITHM --------------- ION=+96 ELEC=+2 -------------------------------- + + Density error is +0.00784766107015 + + LCAO ALGORITHM --------------- ION=+96 ELEC=+3 -------------------------------- + + Density error is +0.00170734171943 + + LCAO ALGORITHM --------------- ION=+96 ELEC=+4 -------------------------------- + + Density error is +0.000401122273078 + + LCAO ALGORITHM --------------- ION=+96 ELEC=+5 -------------------------------- + + Density error is +8.37438226293e-05 + + LCAO ALGORITHM --------------- ION=+96 ELEC=+6 -------------------------------- + + Density error is +1.18458360594e-05 + + LCAO ALGORITHM --------------- ION=+96 ELEC=+7 -------------------------------- + + Density error is +1.15936875889e-06 + + LCAO ALGORITHM --------------- ION=+96 ELEC=+8 -------------------------------- + + Density error is +2.43898493211e-07 + + LCAO ALGORITHM --------------- ION=+96 ELEC=+9 -------------------------------- + + Density error is +7.07233080942e-08 + + charge density convergence is achieved + final etot is -219.729582329 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.10342836 -0.47448967 +0.22347655 + H2 +0.22839281 +0.13773354 -0.51024307 + H3 +0.25534514 +0.34638345 -0.12070315 + H4 +0.88583332 +0.56789494 +0.36144273 + C1 -1.4729996 -0.57752226 +0.046026934 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.854914 +0.742393 +0.190077 + +0.742393 +0.529256 +1.192835 + +0.190077 +1.192835 -0.777485 + TOTAL-PRESSURE: +0.202228 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0663125 -8.0749103 +0.0085977786 +452.4934 +0.45212256 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.45212256 Kbar +Virial Term is +0.20222817 Kbar +Kenetic Term is +0.24989438 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.1082729 +0.81332027 -0.020691155 ++0.81332027 +0.83459506 +1.150059 +-0.020691155 +1.150059 -0.58650029 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 96 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +954.572 (SEC) + + + LCAO ALGORITHM --------------- ION=+97 ELEC=+1 -------------------------------- + + Density error is +0.0166945137799 + + LCAO ALGORITHM --------------- ION=+97 ELEC=+2 -------------------------------- + + Density error is +0.00910464064508 + + LCAO ALGORITHM --------------- ION=+97 ELEC=+3 -------------------------------- + + Density error is +0.00150623303329 + + LCAO ALGORITHM --------------- ION=+97 ELEC=+4 -------------------------------- + + Density error is +0.000474232405299 + + LCAO ALGORITHM --------------- ION=+97 ELEC=+5 -------------------------------- + + Density error is +0.000106323653951 + + LCAO ALGORITHM --------------- ION=+97 ELEC=+6 -------------------------------- + + Density error is +1.40095188641e-05 + + LCAO ALGORITHM --------------- ION=+97 ELEC=+7 -------------------------------- + + Density error is +1.20501277293e-06 + + LCAO ALGORITHM --------------- ION=+97 ELEC=+8 -------------------------------- + + Density error is +1.90298811792e-07 + + LCAO ALGORITHM --------------- ION=+97 ELEC=+9 -------------------------------- + + Density error is +3.33592852821e-08 + + charge density convergence is achieved + final etot is -219.762506937 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.13533706 -0.32113754 -0.028754195 + H2 +0.31130212 -0.14777995 -0.30602415 + H3 -0.27058636 +0.45100393 +0.47200257 + H4 +0.14574408 -0.061350896 +0.23706079 + C1 -0.32179691 +0.079264454 -0.37428502 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.565807 -0.436031 -0.397574 + -0.436031 +0.340438 +0.967007 + -0.397574 +0.967007 +0.446917 + TOTAL-PRESSURE: +0.451054 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0663298 -8.0761203 +0.0097904613 +515.26323 +0.73561381 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.73561381 Kbar +Virial Term is +0.45105411 Kbar +Kenetic Term is +0.2845597 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.83988974 -0.30954981 -0.62718447 +-0.30954981 +0.68173581 +0.91232626 +-0.62718447 +0.91232626 +0.68521588 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 97 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +964.722 (SEC) + + + LCAO ALGORITHM --------------- ION=+98 ELEC=+1 -------------------------------- + + Density error is +0.0160154880407 + + LCAO ALGORITHM --------------- ION=+98 ELEC=+2 -------------------------------- + + Density error is +0.00898930831779 + + LCAO ALGORITHM --------------- ION=+98 ELEC=+3 -------------------------------- + + Density error is +0.00114956341974 + + LCAO ALGORITHM --------------- ION=+98 ELEC=+4 -------------------------------- + + Density error is +0.000326096916587 + + LCAO ALGORITHM --------------- ION=+98 ELEC=+5 -------------------------------- + + Density error is +9.53642112967e-05 + + LCAO ALGORITHM --------------- ION=+98 ELEC=+6 -------------------------------- + + Density error is +1.35936646441e-05 + + LCAO ALGORITHM --------------- ION=+98 ELEC=+7 -------------------------------- + + Density error is +1.08802392865e-06 + + LCAO ALGORITHM --------------- ION=+98 ELEC=+8 -------------------------------- + + Density error is +1.61484429617e-07 + + LCAO ALGORITHM --------------- ION=+98 ELEC=+9 -------------------------------- + + Density error is +2.00517732654e-08 + + charge density convergence is achieved + final etot is -219.748531307 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.1418794 -0.14708729 -0.28270446 + H2 +0.3611351 -0.34429829 -0.10875613 + H3 -0.69720296 +0.48391861 +0.98737172 + H4 -0.5028511 -0.63786703 +0.085229558 + C1 +0.69703956 +0.645334 -0.68114068 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.248231 -1.473427 -0.867132 + -1.473427 -0.045146 +0.678035 + -0.867132 +0.678035 +1.535298 + TOTAL-PRESSURE: +0.579461 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0662051 -8.0756067 +0.0094016248 +494.79911 +0.85271911 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.85271911 Kbar +Virial Term is +0.57946094 Kbar +Kenetic Term is +0.27325817 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.52123647 -1.3430207 -1.0966571 +-1.3430207 +0.25344659 +0.61878872 +-1.0966571 +0.61878872 +1.7834743 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 98 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +974.78 (SEC) + + + LCAO ALGORITHM --------------- ION=+99 ELEC=+1 -------------------------------- + + Density error is +0.013771488212 + + LCAO ALGORITHM --------------- ION=+99 ELEC=+2 -------------------------------- + + Density error is +0.00786530999036 + + LCAO ALGORITHM --------------- ION=+99 ELEC=+3 -------------------------------- + + Density error is +0.000908220359821 + + LCAO ALGORITHM --------------- ION=+99 ELEC=+4 -------------------------------- + + Density error is +0.000303874016213 + + LCAO ALGORITHM --------------- ION=+99 ELEC=+5 -------------------------------- + + Density error is +6.85843480486e-05 + + LCAO ALGORITHM --------------- ION=+99 ELEC=+6 -------------------------------- + + Density error is +1.03387336838e-05 + + LCAO ALGORITHM --------------- ION=+99 ELEC=+7 -------------------------------- + + Density error is +8.44688439505e-07 + + LCAO ALGORITHM --------------- ION=+99 ELEC=+8 -------------------------------- + + Density error is +4.78559024481e-08 + + charge density convergence is achieved + final etot is -219.723298073 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.14782813 +0.029267534 -0.45748473 + H2 +0.32845259 -0.35230622 +0.052930115 + H3 -0.79783782 +0.37718262 +1.1774373 + H4 -0.90066691 -0.99713062 -0.081309223 + C1 +1.222224 +0.94298668 -0.69157351 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.176608 -1.986774 -1.028502 + -1.986774 -0.571712 +0.297652 + -1.028502 +0.297652 +2.087871 + TOTAL-PRESSURE: +0.446517 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0661 -8.0746794 +0.0085793895 +451.52561 +0.69587685 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.69587685 Kbar +Virial Term is +0.44651694 Kbar +Kenetic Term is +0.24935991 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.10422414 -1.8912233 -1.2664881 +-1.8912233 -0.35663769 +0.24586948 +-1.2664881 +0.24586948 +2.3400441 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 99 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +983.983 (SEC) + + + LCAO ALGORITHM --------------- ION=+100 ELEC=+1 -------------------------------- + + Density error is +0.0138141227149 + + LCAO ALGORITHM --------------- ION=+100 ELEC=+2 -------------------------------- + + Density error is +0.00735331853243 + + LCAO ALGORITHM --------------- ION=+100 ELEC=+3 -------------------------------- + + Density error is +0.00198393516035 + + LCAO ALGORITHM --------------- ION=+100 ELEC=+4 -------------------------------- + + Density error is +0.00024225740694 + + LCAO ALGORITHM --------------- ION=+100 ELEC=+5 -------------------------------- + + Density error is +5.34367108166e-05 + + LCAO ALGORITHM --------------- ION=+100 ELEC=+6 -------------------------------- + + Density error is +6.16780589531e-06 + + LCAO ALGORITHM --------------- ION=+100 ELEC=+7 -------------------------------- + + Density error is +7.21443248693e-07 + + LCAO ALGORITHM --------------- ION=+100 ELEC=+8 -------------------------------- + + Density error is +2.73134435816e-07 + + LCAO ALGORITHM --------------- ION=+100 ELEC=+9 -------------------------------- + + Density error is +2.20445418114e-08 + + charge density convergence is achieved + final etot is -219.720541567 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.18272169 +0.19556229 -0.49268893 + H2 +0.19231367 -0.16384997 +0.17551118 + H3 -0.51173756 +0.12744871 +0.94246744 + H4 -1.022003 -1.0925919 -0.24342284 + C1 +1.1587052 +0.93343085 -0.38186685 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.763267 -1.848842 -0.829139 + -1.848842 -1.136438 -0.184415 + -0.829139 -0.184415 +1.912201 + TOTAL-PRESSURE: +0.004166 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0661159 -8.0745781 +0.0084622255 +445.35937 +0.2501201 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.2501201 Kbar +Virial Term is +0.0041655694 Kbar +Kenetic Term is +0.24595454 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.43723775 -1.7840192 -1.0859176 +-1.7840192 -0.99629127 -0.22564174 +-1.0859176 -0.22564174 +2.1838893 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 100 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +994.08 (SEC) + + + LCAO ALGORITHM --------------- ION=+101 ELEC=+1 -------------------------------- + + Density error is +0.0151696116397 + + LCAO ALGORITHM --------------- ION=+101 ELEC=+2 -------------------------------- + + Density error is +0.00799501702372 + + LCAO ALGORITHM --------------- ION=+101 ELEC=+3 -------------------------------- + + Density error is +0.00248382551703 + + LCAO ALGORITHM --------------- ION=+101 ELEC=+4 -------------------------------- + + Density error is +0.00037011476195 + + LCAO ALGORITHM --------------- ION=+101 ELEC=+5 -------------------------------- + + Density error is +7.70545466684e-05 + + LCAO ALGORITHM --------------- ION=+101 ELEC=+6 -------------------------------- + + Density error is +1.16760807395e-05 + + LCAO ALGORITHM --------------- ION=+101 ELEC=+7 -------------------------------- + + Density error is +1.13066492484e-06 + + LCAO ALGORITHM --------------- ION=+101 ELEC=+8 -------------------------------- + + Density error is +4.41183973667e-07 + + LCAO ALGORITHM --------------- ION=+101 ELEC=+9 -------------------------------- + + Density error is +5.4561416442e-08 + + charge density convergence is achieved + final etot is -219.730596932 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.25856437 +0.34459279 -0.38331029 + H2 -0.020715339 +0.1344617 +0.27144977 + H3 -0.010408222 -0.18474048 +0.4270533 + H4 -0.88041647 -0.91655373 -0.38326621 + C1 +0.65297566 +0.62223971 +0.068073427 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.356946 -1.161203 -0.411947 + -1.161203 -1.531210 -0.717688 + -0.411947 -0.717688 +1.152822 + TOTAL-PRESSURE: -0.578445 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0661779 -8.0749476 +0.0087697239 +461.54273 -0.32355255 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.32355255 Kbar +Virial Term is -0.57844452 Kbar +Kenetic Term is +0.25489197 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.97198532 -1.0921997 -0.66349212 +-1.0921997 -1.4357941 -0.76147266 +-0.66349212 -0.76147266 +1.4371218 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 101 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1004.17 (SEC) + + + LCAO ALGORITHM --------------- ION=+102 ELEC=+1 -------------------------------- + + Density error is +0.0158505657083 + + LCAO ALGORITHM --------------- ION=+102 ELEC=+2 -------------------------------- + + Density error is +0.00850165382982 + + LCAO ALGORITHM --------------- ION=+102 ELEC=+3 -------------------------------- + + Density error is +0.00205870187902 + + LCAO ALGORITHM --------------- ION=+102 ELEC=+4 -------------------------------- + + Density error is +0.000459410448712 + + LCAO ALGORITHM --------------- ION=+102 ELEC=+5 -------------------------------- + + Density error is +9.56102143094e-05 + + LCAO ALGORITHM --------------- ION=+102 ELEC=+6 -------------------------------- + + Density error is +1.40855434986e-05 + + LCAO ALGORITHM --------------- ION=+102 ELEC=+7 -------------------------------- + + Density error is +1.29603566138e-06 + + LCAO ALGORITHM --------------- ION=+102 ELEC=+8 -------------------------------- + + Density error is +4.08919306293e-07 + + LCAO ALGORITHM --------------- ION=+102 ELEC=+9 -------------------------------- + + Density error is +9.55846654607e-08 + + charge density convergence is achieved + final etot is -219.725610063 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.35675469 +0.46877212 -0.18324208 + H2 -0.25191227 +0.42322637 +0.35179429 + H3 +0.47078366 -0.46072002 -0.12784831 + H4 -0.49669989 -0.4692782 -0.48714275 + C1 -0.078926192 +0.037999725 +0.44643885 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.705121 -0.137365 +0.022895 + -0.137365 -1.526849 -1.207650 + +0.022895 -1.207650 +0.159066 + TOTAL-PRESSURE: -1.024301 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0662012 -8.0747643 +0.0085631796 +450.67249 -0.77541253 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.77541253 Kbar +Virial Term is -1.0243013 Kbar +Kenetic Term is +0.24888877 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.2944141 -0.042194861 -0.17281366 +-0.042194861 -1.4493973 -1.2715037 +-0.17281366 -1.2715037 +0.4175738 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 102 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1014.22 (SEC) + + + LCAO ALGORITHM --------------- ION=+103 ELEC=+1 -------------------------------- + + Density error is +0.0148661762478 + + LCAO ALGORITHM --------------- ION=+103 ELEC=+2 -------------------------------- + + Density error is +0.00826487177448 + + LCAO ALGORITHM --------------- ION=+103 ELEC=+3 -------------------------------- + + Density error is +0.00120215028323 + + LCAO ALGORITHM --------------- ION=+103 ELEC=+4 -------------------------------- + + Density error is +0.000377259810075 + + LCAO ALGORITHM --------------- ION=+103 ELEC=+5 -------------------------------- + + Density error is +9.62196057685e-05 + + LCAO ALGORITHM --------------- ION=+103 ELEC=+6 -------------------------------- + + Density error is +1.37946170314e-05 + + LCAO ALGORITHM --------------- ION=+103 ELEC=+7 -------------------------------- + + Density error is +1.38533606963e-06 + + LCAO ALGORITHM --------------- ION=+103 ELEC=+8 -------------------------------- + + Density error is +2.69451814596e-07 + + LCAO ALGORITHM --------------- ION=+103 ELEC=+9 -------------------------------- + + Density error is +1.81492053504e-08 + + charge density convergence is achieved + final etot is -219.695244741 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.43682512 +0.55680385 +0.025980465 + H2 -0.44025413 +0.61094515 +0.41818484 + H3 +0.79021348 -0.64327907 -0.55344021 + H4 +0.064326201 +0.2005674 -0.54868814 + C1 -0.85111067 -0.72503733 +0.65796304 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.666928 +0.969809 +0.350426 + +0.969809 -1.027873 -1.567491 + +0.350426 -1.567491 -0.727750 + TOTAL-PRESSURE: -1.140850 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0661627 -8.0736484 +0.0074857784 +393.96983 -0.92327612 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.92327612 Kbar +Virial Term is -1.1408502 Kbar +Kenetic Term is +0.21757411 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.288473 +1.0664339 +0.24634901 ++1.0664339 -0.94958707 -1.6577712 ++0.24634901 -1.6577712 -0.53176833 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 103 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1024.29 (SEC) + + + LCAO ALGORITHM --------------- ION=+104 ELEC=+1 -------------------------------- + + Density error is +0.0126609529292 + + LCAO ALGORITHM --------------- ION=+104 ELEC=+2 -------------------------------- + + Density error is +0.0072950787075 + + LCAO ALGORITHM --------------- ION=+104 ELEC=+3 -------------------------------- + + Density error is +0.00104630799754 + + LCAO ALGORITHM --------------- ION=+104 ELEC=+4 -------------------------------- + + Density error is +0.000338596967278 + + LCAO ALGORITHM --------------- ION=+104 ELEC=+5 -------------------------------- + + Density error is +7.93246810101e-05 + + LCAO ALGORITHM --------------- ION=+104 ELEC=+6 -------------------------------- + + Density error is +1.15468249785e-05 + + LCAO ALGORITHM --------------- ION=+104 ELEC=+7 -------------------------------- + + Density error is +1.17387947376e-06 + + LCAO ALGORITHM --------------- ION=+104 ELEC=+8 -------------------------------- + + Density error is +2.10721454366e-07 + + LCAO ALGORITHM --------------- ION=+104 ELEC=+9 -------------------------------- + + Density error is +2.67549695052e-08 + + charge density convergence is achieved + final etot is -219.658549572 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.45690318 +0.59586303 +0.17200606 + H2 -0.54073824 +0.6526485 +0.46515059 + H3 +0.90688034 -0.7182903 -0.7787291 + H4 +0.6236371 +0.90674739 -0.57189959 + C1 -1.4466824 -1.4369686 +0.71347204 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.316095 +1.844688 +0.525003 + +1.844688 -0.197323 -1.750274 + +0.525003 -1.750274 -1.274621 + TOTAL-PRESSURE: -0.929346 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0660726 -8.0722999 +0.0062272876 +327.73658 -0.74835024 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.74835024 Kbar +Virial Term is -0.92934632 Kbar +Kenetic Term is +0.18099608 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.010387 +1.8888429 +0.50630929 ++1.8888429 -0.087894071 -1.8617541 ++0.50630929 -1.8617541 -1.1467697 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 104 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1034.34 (SEC) + + + LCAO ALGORITHM --------------- ION=+105 ELEC=+1 -------------------------------- + + Density error is +0.0114385800856 + + LCAO ALGORITHM --------------- ION=+105 ELEC=+2 -------------------------------- + + Density error is +0.00620169786265 + + LCAO ALGORITHM --------------- ION=+105 ELEC=+3 -------------------------------- + + Density error is +0.00155561687853 + + LCAO ALGORITHM --------------- ION=+105 ELEC=+4 -------------------------------- + + Density error is +0.000221257739026 + + LCAO ALGORITHM --------------- ION=+105 ELEC=+5 -------------------------------- + + Density error is +4.79874749492e-05 + + LCAO ALGORITHM --------------- ION=+105 ELEC=+6 -------------------------------- + + Density error is +7.86841813923e-06 + + LCAO ALGORITHM --------------- ION=+105 ELEC=+7 -------------------------------- + + Density error is +5.75656253828e-07 + + LCAO ALGORITHM --------------- ION=+105 ELEC=+8 -------------------------------- + + Density error is +2.65508031723e-07 + + LCAO ALGORITHM --------------- ION=+105 ELEC=+9 -------------------------------- + + Density error is +3.39470040118e-08 + + charge density convergence is achieved + final etot is -219.655028977 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.39030509 +0.57670452 +0.21178215 + H2 -0.52743157 +0.5400638 +0.48438526 + H3 +0.82411472 -0.69192922 -0.78077849 + H4 +0.90097015 +1.3120312 -0.56281184 + C1 -1.5879584 -1.7368703 +0.64742293 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.871365 +2.128750 +0.536400 + +2.128750 +0.558616 -1.742162 + +0.536400 -1.742162 -1.353768 + TOTAL-PRESSURE: -0.555505 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0660294 -8.0721705 +0.0061411809 +323.20487 -0.37701195 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.37701195 Kbar +Virial Term is -0.55550534 Kbar +Kenetic Term is +0.17849339 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.62752497 +2.0925969 +0.56236059 ++2.0925969 +0.76419784 -1.8683324 ++0.56236059 -1.8683324 -1.2677087 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 105 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1044.47 (SEC) + + + LCAO ALGORITHM --------------- ION=+106 ELEC=+1 -------------------------------- + + Density error is +0.012486480895 + + LCAO ALGORITHM --------------- ION=+106 ELEC=+2 -------------------------------- + + Density error is +0.00656036889923 + + LCAO ALGORITHM --------------- ION=+106 ELEC=+3 -------------------------------- + + Density error is +0.00170967455777 + + LCAO ALGORITHM --------------- ION=+106 ELEC=+4 -------------------------------- + + Density error is +0.000201137061919 + + LCAO ALGORITHM --------------- ION=+106 ELEC=+5 -------------------------------- + + Density error is +4.3005285717e-05 + + LCAO ALGORITHM --------------- ION=+106 ELEC=+6 -------------------------------- + + Density error is +5.4052988994e-06 + + LCAO ALGORITHM --------------- ION=+106 ELEC=+7 -------------------------------- + + Density error is +9.31696741742e-07 + + LCAO ALGORITHM --------------- ION=+106 ELEC=+8 -------------------------------- + + Density error is +1.76273594331e-07 + + LCAO ALGORITHM --------------- ION=+106 ELEC=+9 -------------------------------- + + Density error is +2.56124198099e-08 + + charge density convergence is achieved + final etot is -219.702227013 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.23508026 +0.49882624 +0.13804529 + H2 -0.3937441 +0.29303867 +0.46718536 + H3 +0.5562994 -0.57713411 -0.54966594 + H4 +0.72511646 +1.1585023 -0.50923646 + C1 -1.122752 -1.3732331 +0.45367174 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.479294 +1.635055 +0.396704 + +1.635055 +0.855822 -1.533911 + +0.396704 -1.533911 -0.926167 + TOTAL-PRESSURE: -0.183213 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0661371 -8.073905 +0.007767899 +408.81758 +0.042561199 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.042561199 Kbar +Virial Term is -0.18321274 Kbar +Kenetic Term is +0.22577394 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.25175596 +1.5373442 +0.4256437 ++1.5373442 +1.2245241 -1.6728095 ++0.4256437 -1.6728095 -0.84508453 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 106 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1054.59 (SEC) + + + LCAO ALGORITHM --------------- ION=+107 ELEC=+1 -------------------------------- + + Density error is +0.0150672059505 + + LCAO ALGORITHM --------------- ION=+107 ELEC=+2 -------------------------------- + + Density error is +0.00805243253668 + + LCAO ALGORITHM --------------- ION=+107 ELEC=+3 -------------------------------- + + Density error is +0.00160584257088 + + LCAO ALGORITHM --------------- ION=+107 ELEC=+4 -------------------------------- + + Density error is +0.00036883938845 + + LCAO ALGORITHM --------------- ION=+107 ELEC=+5 -------------------------------- + + Density error is +8.19379683959e-05 + + LCAO ALGORITHM --------------- ION=+107 ELEC=+6 -------------------------------- + + Density error is +9.89752875e-06 + + LCAO ALGORITHM --------------- ION=+107 ELEC=+7 -------------------------------- + + Density error is +1.28141239159e-06 + + LCAO ALGORITHM --------------- ION=+107 ELEC=+8 -------------------------------- + + Density error is +3.52648967601e-07 + + LCAO ALGORITHM --------------- ION=+107 ELEC=+9 -------------------------------- + + Density error is +5.37175523209e-08 + + charge density convergence is achieved + final etot is -219.759884856 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.018304895 +0.37285022 -0.018137825 + H2 -0.1610179 -0.036062373 +0.40659437 + H3 +0.1389807 -0.39672449 -0.10242703 + H4 +0.22564344 +0.54233382 -0.3862446 + C1 -0.22191113 -0.48239718 +0.10021509 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.097618 +0.565255 +0.146122 + +0.565255 +0.640447 -1.127815 + +0.146122 -1.127815 -0.070410 + TOTAL-PRESSURE: +0.157473 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0662856 -8.0760239 +0.0097382996 +512.51801 +0.44051661 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.44051661 Kbar +Virial Term is +0.15747299 Kbar +Kenetic Term is +0.28304362 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.13529458 +0.43373454 +0.16967769 ++0.43373454 +1.1587802 -1.2800155 ++0.16967769 -1.2800155 +0.027475039 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 107 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1064.65 (SEC) + + + LCAO ALGORITHM --------------- ION=+108 ELEC=+1 -------------------------------- + + Density error is +0.0161540725415 + + LCAO ALGORITHM --------------- ION=+108 ELEC=+2 -------------------------------- + + Density error is +0.00885267559247 + + LCAO ALGORITHM --------------- ION=+108 ELEC=+3 -------------------------------- + + Density error is +0.00140515156938 + + LCAO ALGORITHM --------------- ION=+108 ELEC=+4 -------------------------------- + + Density error is +0.00042706186633 + + LCAO ALGORITHM --------------- ION=+108 ELEC=+5 -------------------------------- + + Density error is +9.55459559504e-05 + + LCAO ALGORITHM --------------- ION=+108 ELEC=+6 -------------------------------- + + Density error is +1.17514992548e-05 + + LCAO ALGORITHM --------------- ION=+108 ELEC=+7 -------------------------------- + + Density error is +1.2883107354e-06 + + LCAO ALGORITHM --------------- ION=+108 ELEC=+8 -------------------------------- + + Density error is +2.47562187826e-07 + + LCAO ALGORITHM --------------- ION=+108 ELEC=+9 -------------------------------- + + Density error is +4.05617326863e-08 + + charge density convergence is achieved + final etot is -219.774674442 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.20778388 +0.21717775 -0.19062459 + H2 +0.10837331 -0.35776958 +0.30105088 + H3 -0.33190001 -0.19230152 +0.45506549 + H4 -0.3105011 -0.19650292 -0.19230838 + C1 +0.74181168 +0.52939627 -0.3731834 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.324230 -0.608096 -0.135606 + -0.608096 +0.135242 -0.584680 + -0.135606 -0.584680 +0.950028 + TOTAL-PRESSURE: +0.469833 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0663052 -8.0765674 +0.010262247 +540.09289 +0.76810517 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.76810517 Kbar +Virial Term is +0.46983302 Kbar +Kenetic Term is +0.29827215 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.54408647 -0.7600474 -0.088959856 +-0.7600474 +0.6958065 -0.7516999 +-0.088959856 -0.7516999 +1.0644225 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 108 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1074.76 (SEC) + + + LCAO ALGORITHM --------------- ION=+109 ELEC=+1 -------------------------------- + + Density error is +0.0148056333699 + + LCAO ALGORITHM --------------- ION=+109 ELEC=+2 -------------------------------- + + Density error is +0.00844021685239 + + LCAO ALGORITHM --------------- ION=+109 ELEC=+3 -------------------------------- + + Density error is +0.000906090815348 + + LCAO ALGORITHM --------------- ION=+109 ELEC=+4 -------------------------------- + + Density error is +0.000317456799336 + + LCAO ALGORITHM --------------- ION=+109 ELEC=+5 -------------------------------- + + Density error is +8.22424530987e-05 + + LCAO ALGORITHM --------------- ION=+109 ELEC=+6 -------------------------------- + + Density error is +1.08737184108e-05 + + LCAO ALGORITHM --------------- ION=+109 ELEC=+7 -------------------------------- + + Density error is +1.07850926795e-06 + + LCAO ALGORITHM --------------- ION=+109 ELEC=+8 -------------------------------- + + Density error is +1.33821602555e-07 + + LCAO ALGORITHM --------------- ION=+109 ELEC=+9 -------------------------------- + + Density error is +2.94335834173e-08 + + charge density convergence is achieved + final etot is -219.747023363 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.38128391 +0.050604903 -0.29748084 + H2 +0.31565949 -0.56402029 +0.15811816 + H3 -0.68491724 -0.013409539 +0.88154192 + H4 -0.68684475 -0.78156407 +0.041443968 + C1 +1.4373864 +1.308389 -0.7836232 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.659153 -1.448983 -0.316197 + -1.448983 -0.431982 -0.015837 + -0.316197 -0.015837 +1.676156 + TOTAL-PRESSURE: +0.634442 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0662235 -8.0755513 +0.0093277428 +490.91077 +0.90555308 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.90555308 Kbar +Virial Term is +0.63444229 Kbar +Kenetic Term is +0.27111079 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.85624507 -1.6061491 -0.21729319 +-1.6061491 +0.055241892 -0.19917855 +-0.21729319 -0.19917855 +1.8051723 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 109 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1084.9 (SEC) + + + LCAO ALGORITHM --------------- ION=+110 ELEC=+1 -------------------------------- + + Density error is +0.0130456795505 + + LCAO ALGORITHM --------------- ION=+110 ELEC=+2 -------------------------------- + + Density error is +0.00750710942786 + + LCAO ALGORITHM --------------- ION=+110 ELEC=+3 -------------------------------- + + Density error is +0.000821620219086 + + LCAO ALGORITHM --------------- ION=+110 ELEC=+4 -------------------------------- + + Density error is +0.00024730575582 + + LCAO ALGORITHM --------------- ION=+110 ELEC=+5 -------------------------------- + + Density error is +5.46156332005e-05 + + LCAO ALGORITHM --------------- ION=+110 ELEC=+6 -------------------------------- + + Density error is +7.19728968016e-06 + + LCAO ALGORITHM --------------- ION=+110 ELEC=+7 -------------------------------- + + Density error is +6.66676029277e-07 + + LCAO ALGORITHM --------------- ION=+110 ELEC=+8 -------------------------------- + + Density error is +5.96098619907e-08 + + charge density convergence is achieved + final etot is -219.72101739 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.45500545 -0.11359331 -0.27753657 + H2 +0.36806095 -0.57842653 -0.0049491207 + H3 -0.76043551 +0.12097342 +0.90605983 + H4 -0.84595175 -1.0987136 +0.27369534 + C1 +1.6933317 +1.66976 -0.89726949 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.705548 -1.738629 -0.276056 + -1.738629 -0.920988 +0.498658 + -0.276056 +0.498658 +1.648732 + TOTAL-PRESSURE: +0.477764 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0662025 -8.0745956 +0.0083930954 +441.72111 +0.72170912 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.72170912 Kbar +Virial Term is +0.47776385 Kbar +Kenetic Term is +0.24394527 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.91606401 -1.8731331 -0.13261539 +-1.8731331 -0.55405932 +0.30450415 +-0.13261539 +0.30450415 +1.8031227 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 110 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1094.14 (SEC) + + + LCAO ALGORITHM --------------- ION=+111 ELEC=+1 -------------------------------- + + Density error is +0.0137175159653 + + LCAO ALGORITHM --------------- ION=+111 ELEC=+2 -------------------------------- + + Density error is +0.00728461054845 + + LCAO ALGORITHM --------------- ION=+111 ELEC=+3 -------------------------------- + + Density error is +0.00214509343247 + + LCAO ALGORITHM --------------- ION=+111 ELEC=+4 -------------------------------- + + Density error is +0.000248785764805 + + LCAO ALGORITHM --------------- ION=+111 ELEC=+5 -------------------------------- + + Density error is +4.64658095873e-05 + + LCAO ALGORITHM --------------- ION=+111 ELEC=+6 -------------------------------- + + Density error is +7.81356590097e-06 + + LCAO ALGORITHM --------------- ION=+111 ELEC=+7 -------------------------------- + + Density error is +1.01690988498e-06 + + LCAO ALGORITHM --------------- ION=+111 ELEC=+8 -------------------------------- + + Density error is +2.7263260259e-07 + + LCAO ALGORITHM --------------- ION=+111 ELEC=+9 -------------------------------- + + Density error is +2.665596531e-08 + + charge density convergence is achieved + final etot is -219.720514503 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.41719088 -0.26790467 -0.12354569 + H2 +0.23837321 -0.40537781 -0.16552323 + H3 -0.55412004 +0.2368304 +0.4727419 + H4 -0.79828714 -1.1239656 +0.46950428 + C1 +1.5312248 +1.5604177 -0.65317726 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.417667 -1.481852 -0.039893 + -1.481852 -1.210046 +0.948110 + -0.039893 +0.948110 +0.760824 + TOTAL-PRESSURE: -0.010518 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0662969 -8.0745771 +0.0082801871 +435.77885 +0.23014543 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.23014543 Kbar +Virial Term is -0.010518165 Kbar +Kenetic Term is +0.24066359 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.69546552 -1.5624643 +0.10893471 +-1.5624643 -0.94213388 +0.76179022 ++0.10893471 +0.76179022 +0.93710464 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 111 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1104.32 (SEC) + + + LCAO ALGORITHM --------------- ION=+112 ELEC=+1 -------------------------------- + + Density error is +0.0150776363287 + + LCAO ALGORITHM --------------- ION=+112 ELEC=+2 -------------------------------- + + Density error is +0.00780326549793 + + LCAO ALGORITHM --------------- ION=+112 ELEC=+3 -------------------------------- + + Density error is +0.00247735012432 + + LCAO ALGORITHM --------------- ION=+112 ELEC=+4 -------------------------------- + + Density error is +0.000368318165579 + + LCAO ALGORITHM --------------- ION=+112 ELEC=+5 -------------------------------- + + Density error is +7.38566320043e-05 + + LCAO ALGORITHM --------------- ION=+112 ELEC=+6 -------------------------------- + + Density error is +1.22714718212e-05 + + LCAO ALGORITHM --------------- ION=+112 ELEC=+7 -------------------------------- + + Density error is +1.30608537365e-06 + + LCAO ALGORITHM --------------- ION=+112 ELEC=+8 -------------------------------- + + Density error is +4.40620313867e-07 + + LCAO ALGORITHM --------------- ION=+112 ELEC=+9 -------------------------------- + + Density error is +5.08880005365e-08 + + charge density convergence is achieved + final etot is -219.725906653 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.29376613 -0.40612078 +0.11479936 + H2 -0.015410414 -0.12652458 -0.30266338 + H3 -0.21748524 +0.36121708 -0.19496658 + H4 -0.56900215 -0.85282118 +0.60173056 + C1 +1.0956639 +1.0242495 -0.21889996 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.044720 -0.816651 +0.223728 + -0.816651 -1.157922 +1.327838 + +0.223728 +1.327838 -0.628240 + TOTAL-PRESSURE: -0.610294 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0664087 -8.0747752 +0.008366548 +440.32395 -0.36712052 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.36712052 Kbar +Virial Term is -0.61029419 Kbar +Kenetic Term is +0.24317367 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.31683024 -0.82634577 +0.33869429 +-0.82634577 -0.94799913 +1.1739183 ++0.33869429 +1.1739183 -0.47019266 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 112 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1114.57 (SEC) + + + LCAO ALGORITHM --------------- ION=+113 ELEC=+1 -------------------------------- + + Density error is +0.0151643524586 + + LCAO ALGORITHM --------------- ION=+113 ELEC=+2 -------------------------------- + + Density error is +0.0080085215569 + + LCAO ALGORITHM --------------- ION=+113 ELEC=+3 -------------------------------- + + Density error is +0.00190766069183 + + LCAO ALGORITHM --------------- ION=+113 ELEC=+4 -------------------------------- + + Density error is +0.000423983532759 + + LCAO ALGORITHM --------------- ION=+113 ELEC=+5 -------------------------------- + + Density error is +9.04533020133e-05 + + LCAO ALGORITHM --------------- ION=+113 ELEC=+6 -------------------------------- + + Density error is +1.37239979223e-05 + + LCAO ALGORITHM --------------- ION=+113 ELEC=+7 -------------------------------- + + Density error is +1.42024651746e-06 + + LCAO ALGORITHM --------------- ION=+113 ELEC=+8 -------------------------------- + + Density error is +4.48644139019e-07 + + LCAO ALGORITHM --------------- ION=+113 ELEC=+9 -------------------------------- + + Density error is +8.35091443165e-08 + + charge density convergence is achieved + final etot is -219.710537684 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.13129128 -0.51940028 +0.35982906 + H2 -0.29079149 +0.15339227 -0.40248624 + H3 +0.08742305 +0.48720031 -0.80879944 + H4 -0.19496735 -0.29575721 +0.65065035 + C1 +0.52962706 +0.17456491 +0.20080627 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.465072 +0.066526 +0.357213 + +0.066526 -0.661004 +1.588035 + +0.357213 +1.588035 -1.974834 + TOTAL-PRESSURE: -1.033637 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0664602 -8.0742104 +0.0077502855 +407.8906 -0.80837467 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.80837467 Kbar +Virial Term is -1.0336367 Kbar +Kenetic Term is +0.225262 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.059313036 +0.11332749 +0.4141107 ++0.11332749 -0.48921641 +1.4802604 ++0.4141107 +1.4802604 -1.8765946 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 113 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1124.86 (SEC) + + + LCAO ALGORITHM --------------- ION=+114 ELEC=+1 -------------------------------- + + Density error is +0.0134387860953 + + LCAO ALGORITHM --------------- ION=+114 ELEC=+2 -------------------------------- + + Density error is +0.00750339356378 + + LCAO ALGORITHM --------------- ION=+114 ELEC=+3 -------------------------------- + + Density error is +0.000987298445335 + + LCAO ALGORITHM --------------- ION=+114 ELEC=+4 -------------------------------- + + Density error is +0.000319663693526 + + LCAO ALGORITHM --------------- ION=+114 ELEC=+5 -------------------------------- + + Density error is +8.46441472228e-05 + + LCAO ALGORITHM --------------- ION=+114 ELEC=+6 -------------------------------- + + Density error is +1.27896652435e-05 + + LCAO ALGORITHM --------------- ION=+114 ELEC=+7 -------------------------------- + + Density error is +1.49281711167e-06 + + LCAO ALGORITHM --------------- ION=+114 ELEC=+8 -------------------------------- + + Density error is +2.91080233859e-07 + + LCAO ALGORITHM --------------- ION=+114 ELEC=+9 -------------------------------- + + Density error is +1.17943238016e-08 + + charge density convergence is achieved + final etot is -219.673372579 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.024740597 -0.59650264 +0.54197804 + H2 -0.49547 +0.35582559 -0.45965184 + H3 +0.27662935 +0.5869635 -1.1931662 + H4 +0.24297995 +0.45569223 +0.61539719 + C1 -0.048879894 -0.80197868 +0.49544283 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.711941 +0.937514 +0.316352 + +0.937514 +0.219540 +1.675670 + +0.316352 +1.675670 -2.862802 + TOTAL-PRESSURE: -1.118401 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.066439 -8.0728446 +0.0064055987 +337.12094 -0.93222244 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.93222244 Kbar +Virial Term is -1.1184011 Kbar +Kenetic Term is +0.18617869 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.33063507 +0.99370815 +0.30555269 ++0.99370815 +0.35134769 +1.607463 ++0.30555269 +1.607463 -2.8173799 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 114 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1135.05 (SEC) + + + LCAO ALGORITHM --------------- ION=+115 ELEC=+1 -------------------------------- + + Density error is +0.011109083279 + + LCAO ALGORITHM --------------- ION=+115 ELEC=+2 -------------------------------- + + Density error is +0.00647796340979 + + LCAO ALGORITHM --------------- ION=+115 ELEC=+3 -------------------------------- + + Density error is +0.000858322111548 + + LCAO ALGORITHM --------------- ION=+115 ELEC=+4 -------------------------------- + + Density error is +0.000276506462988 + + LCAO ALGORITHM --------------- ION=+115 ELEC=+5 -------------------------------- + + Density error is +6.15860613242e-05 + + LCAO ALGORITHM --------------- ION=+115 ELEC=+6 -------------------------------- + + Density error is +9.5145944922e-06 + + LCAO ALGORITHM --------------- ION=+115 ELEC=+7 -------------------------------- + + Density error is +1.18612187122e-06 + + LCAO ALGORITHM --------------- ION=+115 ELEC=+8 -------------------------------- + + Density error is +2.21528168372e-07 + + LCAO ALGORITHM --------------- ION=+115 ELEC=+9 -------------------------------- + + Density error is +3.53288109715e-08 + + charge density convergence is achieved + final etot is -219.642949294 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.14181104 -0.62725425 +0.61905059 + H2 -0.57236333 +0.44080507 -0.47580336 + H3 +0.32828902 +0.63313981 -1.283588 + H4 +0.5961201 +1.142108 +0.53289533 + C1 -0.49385683 -1.5887986 +0.60744547 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.762347 +1.524070 +0.149694 + +1.524070 +1.148625 +1.602579 + +0.149694 +1.602579 -3.091458 + TOTAL-PRESSURE: -0.901727 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0663849 -8.0717266 +0.0053416726 +281.12746 -0.746471 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.746471 Kbar +Virial Term is -0.90172669 Kbar +Kenetic Term is +0.15525568 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.45896513 +1.5402768 +0.074999012 ++1.5402768 +1.2587014 +1.551745 ++0.074999012 +1.551745 -3.0391493 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 115 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1145.37 (SEC) + + + LCAO ALGORITHM --------------- ION=+116 ELEC=+1 -------------------------------- + + Density error is +0.011145053044 + + LCAO ALGORITHM --------------- ION=+116 ELEC=+2 -------------------------------- + + Density error is +0.00594231690244 + + LCAO ALGORITHM --------------- ION=+116 ELEC=+3 -------------------------------- + + Density error is +0.00153325215263 + + LCAO ALGORITHM --------------- ION=+116 ELEC=+4 -------------------------------- + + Density error is +0.000178093395458 + + LCAO ALGORITHM --------------- ION=+116 ELEC=+5 -------------------------------- + + Density error is +4.11397161114e-05 + + LCAO ALGORITHM --------------- ION=+116 ELEC=+6 -------------------------------- + + Density error is +5.99453120271e-06 + + LCAO ALGORITHM --------------- ION=+116 ELEC=+7 -------------------------------- + + Density error is +5.37152298972e-07 + + LCAO ALGORITHM --------------- ION=+116 ELEC=+8 -------------------------------- + + Density error is +2.13698450333e-07 + + LCAO ALGORITHM --------------- ION=+116 ELEC=+9 -------------------------------- + + Density error is +2.40058036145e-08 + + charge density convergence is achieved + final etot is -219.655987962 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.20060488 -0.60647334 +0.57622148 + H2 -0.49865643 +0.39818509 -0.45706478 + H3 +0.24379268 +0.60576205 -1.0626697 + H4 +0.7081256 +1.3937857 +0.46604116 + C1 -0.65386673 -1.7912595 +0.47747183 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.628905 +1.600650 -0.076001 + +1.600650 +1.614322 +1.441580 + -0.076001 +1.441580 -2.619196 + TOTAL-PRESSURE: -0.544593 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0664181 -8.0722058 +0.0057876368 +304.59816 -0.37637532 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.37637532 Kbar +Virial Term is -0.54459295 Kbar +Kenetic Term is +0.16821763 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.41356942 +1.5655954 -0.19939715 ++1.5655954 +1.773283 +1.3820565 +-0.19939715 +1.3820565 -2.4888396 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 116 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1155.89 (SEC) + + + LCAO ALGORITHM --------------- ION=+117 ELEC=+1 -------------------------------- + + Density error is +0.0136362003392 + + LCAO ALGORITHM --------------- ION=+117 ELEC=+2 -------------------------------- + + Density error is +0.0071116177817 + + LCAO ALGORITHM --------------- ION=+117 ELEC=+3 -------------------------------- + + Density error is +0.00187446818115 + + LCAO ALGORITHM --------------- ION=+117 ELEC=+4 -------------------------------- + + Density error is +0.000339452202475 + + LCAO ALGORITHM --------------- ION=+117 ELEC=+5 -------------------------------- + + Density error is +6.91524649214e-05 + + LCAO ALGORITHM --------------- ION=+117 ELEC=+6 -------------------------------- + + Density error is +1.07532675262e-05 + + LCAO ALGORITHM --------------- ION=+117 ELEC=+7 -------------------------------- + + Density error is +1.14901690032e-06 + + LCAO ALGORITHM --------------- ION=+117 ELEC=+8 -------------------------------- + + Density error is +2.64556534176e-07 + + LCAO ALGORITHM --------------- ION=+117 ELEC=+9 -------------------------------- + + Density error is +7.73816813922e-08 + + charge density convergence is achieved + final etot is -219.711581674 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.19214433 -0.53657034 +0.42023176 + H2 -0.28360843 +0.24350028 -0.41190907 + H3 +0.035310151 +0.49504394 -0.53598421 + H4 +0.55186638 +1.031719 +0.44117423 + C1 -0.49571243 -1.2336929 +0.086487286 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.294429 +1.157485 -0.332933 + +1.157485 +1.312541 +1.239681 + -0.332933 +1.239681 -1.508854 + TOTAL-PRESSURE: -0.163581 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0665908 -8.0742488 +0.0076580559 +403.03664 +0.059000694 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.059000694 Kbar +Virial Term is -0.16358066 Kbar +Kenetic Term is +0.22258135 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.14468266 +1.0984019 -0.48221053 ++1.0984019 +1.5909249 +1.1549875 +-0.48221053 +1.1549875 -1.2692401 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 117 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1166.39 (SEC) + + + LCAO ALGORITHM --------------- ION=+118 ELEC=+1 -------------------------------- + + Density error is +0.0163527491776 + + LCAO ALGORITHM --------------- ION=+118 ELEC=+2 -------------------------------- + + Density error is +0.00864196706743 + + LCAO ALGORITHM --------------- ION=+118 ELEC=+3 -------------------------------- + + Density error is +0.00194224309478 + + LCAO ALGORITHM --------------- ION=+118 ELEC=+4 -------------------------------- + + Density error is +0.000483686225819 + + LCAO ALGORITHM --------------- ION=+118 ELEC=+5 -------------------------------- + + Density error is +9.97535336861e-05 + + LCAO ALGORITHM --------------- ION=+118 ELEC=+6 -------------------------------- + + Density error is +1.34921236036e-05 + + LCAO ALGORITHM --------------- ION=+118 ELEC=+7 -------------------------------- + + Density error is +1.36933887375e-06 + + LCAO ALGORITHM --------------- ION=+118 ELEC=+8 -------------------------------- + + Density error is +2.77394783029e-07 + + LCAO ALGORITHM --------------- ION=+118 ELEC=+9 -------------------------------- + + Density error is +8.61323753428e-08 + + charge density convergence is achieved + final etot is -219.759049056 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.12019328 -0.42787921 +0.17902342 + H2 +0.022811475 +0.023978935 -0.34834727 + H3 -0.25399401 +0.31025574 +0.22451476 + H4 +0.25793161 +0.26448402 +0.41856279 + C1 -0.14694236 -0.17083948 -0.4737537 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.232654 +0.435242 -0.608090 + +0.435242 +0.416032 +0.977230 + -0.608090 +0.977230 +0.036268 + TOTAL-PRESSURE: +0.228318 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0667498 -8.0759932 +0.0092433665 +486.47012 +0.49697657 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.49697657 Kbar +Virial Term is +0.22831817 Kbar +Kenetic Term is +0.2686584 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.34172676 +0.38265063 -0.75963221 ++0.38265063 +0.79614142 +0.86886138 +-0.75963221 +0.86886138 +0.35306153 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 118 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1176.91 (SEC) + + + LCAO ALGORITHM --------------- ION=+119 ELEC=+1 -------------------------------- + + Density error is +0.016632607961 + + LCAO ALGORITHM --------------- ION=+119 ELEC=+2 -------------------------------- + + Density error is +0.00901577639404 + + LCAO ALGORITHM --------------- ION=+119 ELEC=+3 -------------------------------- + + Density error is +0.00167704370998 + + LCAO ALGORITHM --------------- ION=+119 ELEC=+4 -------------------------------- + + Density error is +0.00049194625617 + + LCAO ALGORITHM --------------- ION=+119 ELEC=+5 -------------------------------- + + Density error is +0.000103326238755 + + LCAO ALGORITHM --------------- ION=+119 ELEC=+6 -------------------------------- + + Density error is +1.39764305752e-05 + + LCAO ALGORITHM --------------- ION=+119 ELEC=+7 -------------------------------- + + Density error is +1.22642046418e-06 + + LCAO ALGORITHM --------------- ION=+119 ELEC=+8 -------------------------------- + + Density error is +1.87849506537e-07 + + LCAO ALGORITHM --------------- ION=+119 ELEC=+9 -------------------------------- + + Density error is +4.467249729e-08 + + charge density convergence is achieved + final etot is -219.759604439 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.0092289186 -0.29501746 -0.094434452 + H2 +0.32342718 -0.18120128 -0.26894985 + H3 -0.51517502 +0.092080523 +1.0012218 + H4 -0.02047843 -0.53247656 +0.34802848 + C1 +0.20299735 +0.91661478 -0.98586594 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.798914 -0.254202 -0.819153 + -0.254202 -0.647641 +0.641032 + -0.819153 +0.641032 +1.586065 + TOTAL-PRESSURE: +0.579113 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0667651 -8.0760136 +0.0092484972 +486.74015 +0.84792047 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.84792047 Kbar +Virial Term is +0.57911295 Kbar +Kenetic Term is +0.26880752 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.8866727 -0.28332492 -0.96403102 +-0.28332492 -0.26104426 +0.52054749 +-0.96403102 +0.52054749 +1.918133 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 119 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1187.37 (SEC) + + + LCAO ALGORITHM --------------- ION=+120 ELEC=+1 -------------------------------- + + Density error is +0.0142240968594 + + LCAO ALGORITHM --------------- ION=+120 ELEC=+2 -------------------------------- + + Density error is +0.00808554873395 + + LCAO ALGORITHM --------------- ION=+120 ELEC=+3 -------------------------------- + + Density error is +0.000961200135238 + + LCAO ALGORITHM --------------- ION=+120 ELEC=+4 -------------------------------- + + Density error is +0.000285205734412 + + LCAO ALGORITHM --------------- ION=+120 ELEC=+5 -------------------------------- + + Density error is +7.87273357527e-05 + + LCAO ALGORITHM --------------- ION=+120 ELEC=+6 -------------------------------- + + Density error is +1.18307548032e-05 + + LCAO ALGORITHM --------------- ION=+120 ELEC=+7 -------------------------------- + + Density error is +9.22758660796e-07 + + LCAO ALGORITHM --------------- ION=+120 ELEC=+8 -------------------------------- + + Density error is +1.44817643151e-07 + + LCAO ALGORITHM --------------- ION=+120 ELEC=+9 -------------------------------- + + Density error is +2.15253187905e-08 + + charge density convergence is achieved + final etot is -219.734822361 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.091947437 -0.14912526 -0.3264025 + H2 +0.49865156 -0.28634361 -0.16745044 + H3 -0.5861173 -0.092393073 +1.4454109 + H4 -0.20671288 -1.1028477 +0.21673941 + C1 +0.38612605 +1.6307097 -1.1682974 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.111906 -0.702846 -0.805366 + -0.702846 -1.540183 +0.273741 + -0.805366 +0.273741 +2.547297 + TOTAL-PRESSURE: +0.706340 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0667275 -8.0751029 +0.0083753856 +440.78906 +0.94977075 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.94977075 Kbar +Virial Term is +0.70634021 Kbar +Kenetic Term is +0.24343054 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.2047033 -0.6955637 -0.96142864 +-0.6955637 -1.2253305 +0.1441322 +-0.96142864 +0.1441322 +2.8699394 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 120 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1197.7 (SEC) + + + LCAO ALGORITHM --------------- ION=+121 ELEC=+1 -------------------------------- + + Density error is +0.0126261439525 + + LCAO ALGORITHM --------------- ION=+121 ELEC=+2 -------------------------------- + + Density error is +0.0071036078152 + + LCAO ALGORITHM --------------- ION=+121 ELEC=+3 -------------------------------- + + Density error is +0.00110510985953 + + LCAO ALGORITHM --------------- ION=+121 ELEC=+4 -------------------------------- + + Density error is +0.000225835285805 + + LCAO ALGORITHM --------------- ION=+121 ELEC=+5 -------------------------------- + + Density error is +4.91735813033e-05 + + LCAO ALGORITHM --------------- ION=+121 ELEC=+6 -------------------------------- + + Density error is +6.57084916752e-06 + + LCAO ALGORITHM --------------- ION=+121 ELEC=+7 -------------------------------- + + Density error is +5.44001196319e-07 + + LCAO ALGORITHM --------------- ION=+121 ELEC=+8 -------------------------------- + + Density error is +1.80391234274e-07 + + LCAO ALGORITHM --------------- ION=+121 ELEC=+9 -------------------------------- + + Density error is +1.63397335792e-08 + + charge density convergence is achieved + final etot is -219.728140696 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.12507733 +0.0077920911 -0.44677825 + H2 +0.4696836 -0.24676145 -0.034859906 + H3 -0.37162922 -0.19226979 +1.3158863 + H4 -0.28869076 -1.3518587 +0.042520011 + C1 +0.31571371 +1.7830979 -0.87676816 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.930099 -0.848003 -0.468344 + -0.848003 -2.081908 -0.076952 + -0.468344 -0.076952 +2.510830 + TOTAL-PRESSURE: +0.453007 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0667981 -8.0748573 +0.0080592278 +424.14996 +0.68724858 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.68724858 Kbar +Virial Term is +0.45300717 Kbar +Kenetic Term is +0.23424141 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.0570628 -0.79024571 -0.65965978 +-0.79024571 -1.8433824 -0.22709424 +-0.65965978 -0.22709424 +2.8480653 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 121 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1207.98 (SEC) + + + LCAO ALGORITHM --------------- ION=+122 ELEC=+1 -------------------------------- + + Density error is +0.0144859560884 + + LCAO ALGORITHM --------------- ION=+122 ELEC=+2 -------------------------------- + + Density error is +0.00757875878912 + + LCAO ALGORITHM --------------- ION=+122 ELEC=+3 -------------------------------- + + Density error is +0.00234672438363 + + LCAO ALGORITHM --------------- ION=+122 ELEC=+4 -------------------------------- + + Density error is +0.000280870662173 + + LCAO ALGORITHM --------------- ION=+122 ELEC=+5 -------------------------------- + + Density error is +5.79837304912e-05 + + LCAO ALGORITHM --------------- ION=+122 ELEC=+6 -------------------------------- + + Density error is +7.15723009161e-06 + + LCAO ALGORITHM --------------- ION=+122 ELEC=+7 -------------------------------- + + Density error is +8.261776022e-07 + + LCAO ALGORITHM --------------- ION=+122 ELEC=+8 -------------------------------- + + Density error is +3.37559935266e-07 + + LCAO ALGORITHM --------------- ION=+122 ELEC=+9 -------------------------------- + + Density error is +2.52231222018e-08 + + charge density convergence is achieved + final etot is -219.74213138 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.056427337 +0.17802746 -0.42688827 + H2 +0.25138206 -0.088043356 +0.12646334 + H3 +0.045478189 -0.21327456 +0.71909093 + H4 -0.27815603 -1.2617356 -0.14671622 + C1 +0.037723122 +1.385026 -0.27194979 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.261345 -0.733901 +0.095431 + -0.733901 -2.159326 -0.405533 + +0.095431 -0.405533 +1.579638 + TOTAL-PRESSURE: -0.106114 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.066958 -8.0753715 +0.0084134525 +442.79249 +0.13842253 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.13842253 Kbar +Virial Term is -0.10611442 Kbar +Kenetic Term is +0.24453695 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.42966194 -0.62056408 -0.12097513 +-0.62056408 -1.9516008 -0.58526585 +-0.12097513 -0.58526585 +1.9372064 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 122 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1218.11 (SEC) + + + LCAO ALGORITHM --------------- ION=+123 ELEC=+1 -------------------------------- + + Density error is +0.0158600441663 + + LCAO ALGORITHM --------------- ION=+123 ELEC=+2 -------------------------------- + + Density error is +0.00822913586618 + + LCAO ALGORITHM --------------- ION=+123 ELEC=+3 -------------------------------- + + Density error is +0.00247661523401 + + LCAO ALGORITHM --------------- ION=+123 ELEC=+4 -------------------------------- + + Density error is +0.000397727969325 + + LCAO ALGORITHM --------------- ION=+123 ELEC=+5 -------------------------------- + + Density error is +8.30958007052e-05 + + LCAO ALGORITHM --------------- ION=+123 ELEC=+6 -------------------------------- + + Density error is +1.14385977988e-05 + + LCAO ALGORITHM --------------- ION=+123 ELEC=+7 -------------------------------- + + Density error is +1.13061906537e-06 + + LCAO ALGORITHM --------------- ION=+123 ELEC=+8 -------------------------------- + + Density error is +4.44731479077e-07 + + LCAO ALGORITHM --------------- ION=+123 ELEC=+9 -------------------------------- + + Density error is +5.89183473697e-08 + + charge density convergence is achieved + final etot is -219.745025099 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.096290614 +0.35512456 -0.29839332 + H2 -0.060602025 +0.11536317 +0.29595334 + H3 +0.48082886 -0.19778237 -0.013221881 + H4 -0.19218803 -0.83694701 -0.32315902 + C1 -0.32432941 +0.56424165 +0.33882089 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.645255 -0.459938 +0.672755 + -0.459938 -1.692122 -0.714549 + +0.672755 -0.714549 +0.246713 + TOTAL-PRESSURE: -0.696888 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0670904 -8.0754778 +0.0083874602 +441.42454 -0.45310686 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.45310686 Kbar +Virial Term is -0.69688835 Kbar +Kenetic Term is +0.24378148 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.45612861 -0.30812624 +0.47778359 +-0.30812624 -1.4782343 -0.91249749 ++0.47778359 -0.91249749 +0.57504234 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 123 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1228.29 (SEC) + + + LCAO ALGORITHM --------------- ION=+124 ELEC=+1 -------------------------------- + + Density error is +0.015303952657 + + LCAO ALGORITHM --------------- ION=+124 ELEC=+2 -------------------------------- + + Density error is +0.008161914114 + + LCAO ALGORITHM --------------- ION=+124 ELEC=+3 -------------------------------- + + Density error is +0.00174789512094 + + LCAO ALGORITHM --------------- ION=+124 ELEC=+4 -------------------------------- + + Density error is +0.00042323585535 + + LCAO ALGORITHM --------------- ION=+124 ELEC=+5 -------------------------------- + + Density error is +9.11369125903e-05 + + LCAO ALGORITHM --------------- ION=+124 ELEC=+6 -------------------------------- + + Density error is +1.23779486697e-05 + + LCAO ALGORITHM --------------- ION=+124 ELEC=+7 -------------------------------- + + Density error is +1.20418431728e-06 + + LCAO ALGORITHM --------------- ION=+124 ELEC=+8 -------------------------------- + + Density error is +3.62093600322e-07 + + LCAO ALGORITHM --------------- ION=+124 ELEC=+9 -------------------------------- + + Density error is +7.84886595403e-08 + + charge density convergence is achieved + final etot is -219.717120703 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.27225641 +0.51688876 -0.13195347 + H2 -0.35113446 +0.28791585 +0.44282271 + H3 +0.79856955 -0.18086981 -0.6102066 + H4 -0.057636322 -0.12613993 -0.46256425 + C1 -0.66205518 -0.49779486 +0.76190161 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.471170 -0.142137 +1.101028 + -0.142137 -0.710536 -0.972138 + +1.101028 -0.972138 -0.981498 + TOTAL-PRESSURE: -1.054401 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0671449 -8.0744524 +0.0073075109 +384.58777 -0.84200848 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.84200848 Kbar +Virial Term is -1.0544012 Kbar +Kenetic Term is +0.21239276 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.2839897 +0.0060493974 +0.96910973 ++0.0060493974 -0.49894508 -1.1577963 ++0.96910973 -1.1577963 -0.74309065 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 124 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1238.39 (SEC) + + + LCAO ALGORITHM --------------- ION=+125 ELEC=+1 -------------------------------- + + Density error is +0.0129035138132 + + LCAO ALGORITHM --------------- ION=+125 ELEC=+2 -------------------------------- + + Density error is +0.00727437584636 + + LCAO ALGORITHM --------------- ION=+125 ELEC=+3 -------------------------------- + + Density error is +0.00087095397154 + + LCAO ALGORITHM --------------- ION=+125 ELEC=+4 -------------------------------- + + Density error is +0.000250647319088 + + LCAO ALGORITHM --------------- ION=+125 ELEC=+5 -------------------------------- + + Density error is +7.74491383444e-05 + + LCAO ALGORITHM --------------- ION=+125 ELEC=+6 -------------------------------- + + Density error is +1.10530084577e-05 + + LCAO ALGORITHM --------------- ION=+125 ELEC=+7 -------------------------------- + + Density error is +1.14114911536e-06 + + LCAO ALGORITHM --------------- ION=+125 ELEC=+8 -------------------------------- + + Density error is +2.09396427656e-07 + + LCAO ALGORITHM --------------- ION=+125 ELEC=+9 -------------------------------- + + Density error is +1.18507073343e-08 + + charge density convergence is achieved + final etot is -219.671412504 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.40164831 +0.63205879 +0.0020737138 + H2 -0.53426608 +0.38248053 +0.53871442 + H3 +0.95311918 -0.17720262 -0.95670153 + H4 +0.077058238 +0.69568245 -0.5497138 + C1 -0.89755965 -1.5330191 +0.9656272 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.972263 +0.104796 +1.319869 + +0.104796 +0.519620 -1.131441 + +1.319869 -1.131441 -1.784998 + TOTAL-PRESSURE: -1.079214 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.067127 -8.0727726 +0.0056455839 +297.12204 -0.9151247 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.9151247 Kbar +Virial Term is -1.0792136 Kbar +Kenetic Term is +0.16408887 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.7853922 +0.19658145 +1.254903 ++0.19658145 +0.69437516 -1.2731946 ++1.254903 -1.2731946 -1.6543571 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 125 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1248.72 (SEC) + + + LCAO ALGORITHM --------------- ION=+126 ELEC=+1 -------------------------------- + + Density error is +0.0104466147381 + + LCAO ALGORITHM --------------- ION=+126 ELEC=+2 -------------------------------- + + Density error is +0.00600331064092 + + LCAO ALGORITHM --------------- ION=+126 ELEC=+3 -------------------------------- + + Density error is +0.000845304061078 + + LCAO ALGORITHM --------------- ION=+126 ELEC=+4 -------------------------------- + + Density error is +0.000231362677082 + + LCAO ALGORITHM --------------- ION=+126 ELEC=+5 -------------------------------- + + Density error is +5.19379113711e-05 + + LCAO ALGORITHM --------------- ION=+126 ELEC=+6 -------------------------------- + + Density error is +8.17400554445e-06 + + LCAO ALGORITHM --------------- ION=+126 ELEC=+7 -------------------------------- + + Density error is +6.73430442797e-07 + + LCAO ALGORITHM --------------- ION=+126 ELEC=+8 -------------------------------- + + Density error is +1.46346495232e-07 + + LCAO ALGORITHM --------------- ION=+126 ELEC=+9 -------------------------------- + + Density error is +3.99960611605e-08 + + charge density convergence is achieved + final etot is -219.645710417 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.43384502 +0.67272621 +0.057953597 + H2 -0.56442973 +0.38182358 +0.56389098 + H3 +0.94962969 -0.19047326 -1.0300332 + H4 +0.14946587 +1.2881593 -0.58567185 + C1 -0.96851084 -2.1522359 +0.99386051 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.019286 +0.188323 +1.327547 + +0.188323 +1.479243 -1.176433 + +1.327547 -1.176433 -2.016004 + TOTAL-PRESSURE: -0.852016 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0671078 -8.0718281 +0.0047202465 +248.42236 -0.71482174 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.71482174 Kbar +Virial Term is -0.85201567 Kbar +Kenetic Term is +0.13719394 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.8038463 +0.18699676 +1.2983273 ++0.18699676 +1.6198767 -1.261293 ++1.2983273 -1.261293 -1.9604956 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 126 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1259.01 (SEC) + + + LCAO ALGORITHM --------------- ION=+127 ELEC=+1 -------------------------------- + + Density error is +0.0107543991564 + + LCAO ALGORITHM --------------- ION=+127 ELEC=+2 -------------------------------- + + Density error is +0.00564340118364 + + LCAO ALGORITHM --------------- ION=+127 ELEC=+3 -------------------------------- + + Density error is +0.00148465508878 + + LCAO ALGORITHM --------------- ION=+127 ELEC=+4 -------------------------------- + + Density error is +0.000161317488972 + + LCAO ALGORITHM --------------- ION=+127 ELEC=+5 -------------------------------- + + Density error is +3.35796680072e-05 + + LCAO ALGORITHM --------------- ION=+127 ELEC=+6 -------------------------------- + + Density error is +4.75071160621e-06 + + LCAO ALGORITHM --------------- ION=+127 ELEC=+7 -------------------------------- + + Density error is +5.16359140722e-07 + + LCAO ALGORITHM --------------- ION=+127 ELEC=+8 -------------------------------- + + Density error is +1.94947743201e-07 + + LCAO ALGORITHM --------------- ION=+127 ELEC=+9 -------------------------------- + + Density error is +2.16986653244e-08 + + charge density convergence is achieved + final etot is -219.669890663 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.3482905 +0.62404347 +0.019461716 + H2 -0.42994251 +0.29097696 +0.50783118 + H3 +0.80680305 -0.22277643 -0.83188892 + H4 +0.12757178 +1.3217778 -0.58167247 + C1 -0.85272282 -2.0140218 +0.88626848 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.584670 +0.090569 +1.141963 + +0.090569 +1.671760 -1.129984 + +1.141963 -1.129984 -1.632492 + TOTAL-PRESSURE: -0.515134 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.067205 -8.0727167 +0.0055116498 +290.0732 -0.35493773 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.35493773 Kbar +Virial Term is -0.5151338 Kbar +Kenetic Term is +0.16019607 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.3061015 -0.0064075581 +1.1095557 +-0.0064075581 +1.8411353 -1.1694293 ++1.1095557 -1.1694293 -1.599847 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 127 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1269.51 (SEC) + + + LCAO ALGORITHM --------------- ION=+128 ELEC=+1 -------------------------------- + + Density error is +0.0132386708516 + + LCAO ALGORITHM --------------- ION=+128 ELEC=+2 -------------------------------- + + Density error is +0.00682898632865 + + LCAO ALGORITHM --------------- ION=+128 ELEC=+3 -------------------------------- + + Density error is +0.00174510243094 + + LCAO ALGORITHM --------------- ION=+128 ELEC=+4 -------------------------------- + + Density error is +0.000310835933688 + + LCAO ALGORITHM --------------- ION=+128 ELEC=+5 -------------------------------- + + Density error is +6.84365984582e-05 + + LCAO ALGORITHM --------------- ION=+128 ELEC=+6 -------------------------------- + + Density error is +8.92766201602e-06 + + LCAO ALGORITHM --------------- ION=+128 ELEC=+7 -------------------------------- + + Density error is +1.15694198061e-06 + + LCAO ALGORITHM --------------- ION=+128 ELEC=+8 -------------------------------- + + Density error is +3.83134280232e-07 + + LCAO ALGORITHM --------------- ION=+128 ELEC=+9 -------------------------------- + + Density error is +5.12992311646e-08 + + charge density convergence is achieved + final etot is -219.726263475 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.15776228 +0.49034205 -0.10087664 + H2 -0.15398193 +0.1352988 +0.37155508 + H3 +0.55052962 -0.27657223 -0.37699678 + H4 +0.044566597 +0.78443545 -0.53836872 + C1 -0.59887656 -1.1335041 +0.64468706 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.748020 -0.100376 +0.801041 + -0.100376 +1.037471 -1.020250 + +0.801041 -1.020250 -0.686078 + TOTAL-PRESSURE: -0.132209 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0674034 -8.0747884 +0.0073849222 +388.66186 +0.082433781 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.082433781 Kbar +Virial Term is -0.13220894 Kbar +Kenetic Term is +0.21464272 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.39531674 -0.26782641 +0.74991618 +-0.26782641 +1.28569 -1.0384577 ++0.74991618 -1.0384577 -0.64307192 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 128 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1280.03 (SEC) + + + LCAO ALGORITHM --------------- ION=+129 ELEC=+1 -------------------------------- + + Density error is +0.0152457112281 + + LCAO ALGORITHM --------------- ION=+129 ELEC=+2 -------------------------------- + + Density error is +0.00797751514943 + + LCAO ALGORITHM --------------- ION=+129 ELEC=+3 -------------------------------- + + Density error is +0.00179683641066 + + LCAO ALGORITHM --------------- ION=+129 ELEC=+4 -------------------------------- + + Density error is +0.000410162938745 + + LCAO ALGORITHM --------------- ION=+129 ELEC=+5 -------------------------------- + + Density error is +8.95943618748e-05 + + LCAO ALGORITHM --------------- ION=+129 ELEC=+6 -------------------------------- + + Density error is +1.1297389147e-05 + + LCAO ALGORITHM --------------- ION=+129 ELEC=+7 -------------------------------- + + Density error is +1.32724802342e-06 + + LCAO ALGORITHM --------------- ION=+129 ELEC=+8 -------------------------------- + + Density error is +4.28008578852e-07 + + LCAO ALGORITHM --------------- ION=+129 ELEC=+9 -------------------------------- + + Density error is +5.94464943211e-08 + + charge density convergence is achieved + final etot is -219.76401038 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.088841634 +0.29716882 -0.26086405 + H2 +0.19299292 -0.038601611 +0.17449813 + H3 +0.23072798 -0.34658474 +0.25731818 + H4 -0.036098119 -0.008151975 -0.44455952 + C1 -0.29878115 +0.096169509 +0.27360726 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.273659 -0.252234 +0.382582 + -0.252234 -0.021751 -0.860794 + +0.382582 -0.860794 +0.611075 + TOTAL-PRESSURE: +0.287661 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0675488 -8.0761755 +0.0086267254 +454.01685 +0.53839675 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.53839675 Kbar +Virial Term is +0.28766103 Kbar +Kenetic Term is +0.25073572 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.67643921 -0.45506734 +0.33492532 +-0.45506734 +0.2770304 -0.87913564 ++0.33492532 -0.87913564 +0.66172064 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 129 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1290.58 (SEC) + + + LCAO ALGORITHM --------------- ION=+130 ELEC=+1 -------------------------------- + + Density error is +0.0147552137002 + + LCAO ALGORITHM --------------- ION=+130 ELEC=+2 -------------------------------- + + Density error is +0.00802508173715 + + LCAO ALGORITHM --------------- ION=+130 ELEC=+3 -------------------------------- + + Density error is +0.00141242523373 + + LCAO ALGORITHM --------------- ION=+130 ELEC=+4 -------------------------------- + + Density error is +0.000390583303667 + + LCAO ALGORITHM --------------- ION=+130 ELEC=+5 -------------------------------- + + Density error is +8.54988596432e-05 + + LCAO ALGORITHM --------------- ION=+130 ELEC=+6 -------------------------------- + + Density error is +1.12358047555e-05 + + LCAO ALGORITHM --------------- ION=+130 ELEC=+7 -------------------------------- + + Density error is +1.16645758911e-06 + + LCAO ALGORITHM --------------- ION=+130 ELEC=+8 -------------------------------- + + Density error is +3.01057793329e-07 + + LCAO ALGORITHM --------------- ION=+130 ELEC=+9 -------------------------------- + + Density error is +3.80523191997e-08 + + charge density convergence is achieved + final etot is -219.76086944 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.31102839 +0.086598908 -0.39296721 + H2 +0.4907756 -0.17131501 -0.040987856 + H3 -0.067522949 -0.40058402 +0.8614849 + H4 -0.076167936 -0.71231684 -0.29880527 + C1 -0.036056327 +1.197617 -0.12872456 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.143896 -0.281557 +0.004068 + -0.281557 -1.028644 -0.648337 + +0.004068 -0.648337 +1.813936 + TOTAL-PRESSURE: +0.643063 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0675761 -8.0760601 +0.008484024 +446.50661 +0.88965072 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.88965072 Kbar +Virial Term is +0.64306261 Kbar +Kenetic Term is +0.24658811 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.5572316 -0.48572524 +0.0031751092 +-0.48572524 -0.74500608 -0.68103997 ++0.0031751092 -0.68103997 +1.8567266 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 130 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1301.33 (SEC) + + + LCAO ALGORITHM --------------- ION=+131 ELEC=+1 -------------------------------- + + Density error is +0.0124861033701 + + LCAO ALGORITHM --------------- ION=+131 ELEC=+2 -------------------------------- + + Density error is +0.0072018516505 + + LCAO ALGORITHM --------------- ION=+131 ELEC=+3 -------------------------------- + + Density error is +0.000624707144646 + + LCAO ALGORITHM --------------- ION=+131 ELEC=+4 -------------------------------- + + Density error is +0.000195855873082 + + LCAO ALGORITHM --------------- ION=+131 ELEC=+5 -------------------------------- + + Density error is +6.07820552776e-05 + + LCAO ALGORITHM --------------- ION=+131 ELEC=+6 -------------------------------- + + Density error is +8.90348294385e-06 + + LCAO ALGORITHM --------------- ION=+131 ELEC=+7 -------------------------------- + + Density error is +8.1507647294e-07 + + LCAO ALGORITHM --------------- ION=+131 ELEC=+8 -------------------------------- + + Density error is +1.57332673106e-07 + + LCAO ALGORITHM --------------- ION=+131 ELEC=+9 -------------------------------- + + Density error is +2.18431407682e-08 + + charge density convergence is achieved + final etot is -219.745044605 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.42217021 -0.096596017 -0.42647358 + H2 +0.60806872 -0.21578834 -0.21964629 + H3 -0.26010422 -0.37164357 +1.1289934 + H4 -0.072231338 -1.1426403 -0.11782817 + C1 +0.14643706 +1.8266682 -0.36504538 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.533376 -0.182422 -0.238253 + -0.182422 -1.701808 -0.350302 + -0.238253 -0.350302 +2.353015 + TOTAL-PRESSURE: +0.728194 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.067595 -8.0754785 +0.007883584 +414.90599 +0.95733045 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.95733045 Kbar +Virial Term is +0.72819413 Kbar +Kenetic Term is +0.22913633 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.9328661 -0.35855617 -0.16625726 +-0.35855617 -1.4595619 -0.40720025 +-0.16625726 -0.40720025 +2.3986871 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 131 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1311.66 (SEC) + + + LCAO ALGORITHM --------------- ION=+132 ELEC=+1 -------------------------------- + + Density error is +0.012080345073 + + LCAO ALGORITHM --------------- ION=+132 ELEC=+2 -------------------------------- + + Density error is +0.00669758757562 + + LCAO ALGORITHM --------------- ION=+132 ELEC=+3 -------------------------------- + + Density error is +0.0013220502393 + + LCAO ALGORITHM --------------- ION=+132 ELEC=+4 -------------------------------- + + Density error is +0.000236193113376 + + LCAO ALGORITHM --------------- ION=+132 ELEC=+5 -------------------------------- + + Density error is +5.10166913714e-05 + + LCAO ALGORITHM --------------- ION=+132 ELEC=+6 -------------------------------- + + Density error is +7.95990414475e-06 + + LCAO ALGORITHM --------------- ION=+132 ELEC=+7 -------------------------------- + + Density error is +6.60935098649e-07 + + LCAO ALGORITHM --------------- ION=+132 ELEC=+8 -------------------------------- + + Density error is +2.31689223732e-07 + + LCAO ALGORITHM --------------- ION=+132 ELEC=+9 -------------------------------- + + Density error is +1.55882483195e-08 + + charge density convergence is achieved + final etot is -219.748665687 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.373429 -0.22381914 -0.32492961 + H2 +0.47872335 -0.16618848 -0.31950114 + H3 -0.33346781 -0.20387698 +0.88323279 + H4 -0.038077844 -1.2432931 +0.072948302 + C1 +0.2662513 +1.8371777 -0.31175035 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.296529 +0.003476 -0.354432 + +0.003476 -1.933327 +0.067288 + -0.354432 +0.067288 +1.905495 + TOTAL-PRESSURE: +0.422899 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0677245 -8.0756116 +0.0078871311 +415.09267 +0.65213839 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.65213839 Kbar +Virial Term is +0.42289897 Kbar +Kenetic Term is +0.22923942 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.6776043 -0.12208882 -0.22505049 +-0.12208882 -1.7046708 -0.014345051 +-0.22505049 -0.014345051 +1.9834817 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 132 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1322.03 (SEC) + + + LCAO ALGORITHM --------------- ION=+133 ELEC=+1 -------------------------------- + + Density error is +0.0141754950518 + + LCAO ALGORITHM --------------- ION=+133 ELEC=+2 -------------------------------- + + Density error is +0.0072859182107 + + LCAO ALGORITHM --------------- ION=+133 ELEC=+3 -------------------------------- + + Density error is +0.00233764873036 + + LCAO ALGORITHM --------------- ION=+133 ELEC=+4 -------------------------------- + + Density error is +0.000355692311248 + + LCAO ALGORITHM --------------- ION=+133 ELEC=+5 -------------------------------- + + Density error is +7.0054432399e-05 + + LCAO ALGORITHM --------------- ION=+133 ELEC=+6 -------------------------------- + + Density error is +1.17546849039e-05 + + LCAO ALGORITHM --------------- ION=+133 ELEC=+7 -------------------------------- + + Density error is +1.22906588396e-06 + + LCAO ALGORITHM --------------- ION=+133 ELEC=+8 -------------------------------- + + Density error is +3.62894687321e-07 + + LCAO ALGORITHM --------------- ION=+133 ELEC=+9 -------------------------------- + + Density error is +4.33481864002e-08 + + charge density convergence is achieved + final etot is -219.7623553 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.18392235 -0.29292964 -0.11051548 + H2 +0.15058981 -0.061092989 -0.33417821 + H3 -0.34874757 +0.080699629 +0.26015507 + H4 +0.0079776289 -1.0111667 +0.24874398 + C1 +0.37410249 +1.2844897 -0.064205362 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.548069 +0.219649 -0.442352 + +0.219649 -1.676159 +0.566432 + -0.442352 +0.566432 +0.678060 + TOTAL-PRESSURE: -0.150010 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0679165 -8.0761147 +0.0081982463 +431.46638 +0.088272028 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.088272028 Kbar +Virial Term is -0.15000995 Kbar +Kenetic Term is +0.23828198 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.9033506 +0.15617815 -0.30154571 ++0.15617815 -1.4253851 +0.47560024 +-0.30154571 +0.47560024 +0.78685061 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 133 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1332.36 (SEC) + + + LCAO ALGORITHM --------------- ION=+134 ELEC=+1 -------------------------------- + + Density error is +0.0153058105384 + + LCAO ALGORITHM --------------- ION=+134 ELEC=+2 -------------------------------- + + Density error is +0.00779642802312 + + LCAO ALGORITHM --------------- ION=+134 ELEC=+3 -------------------------------- + + Density error is +0.00236731721189 + + LCAO ALGORITHM --------------- ION=+134 ELEC=+4 -------------------------------- + + Density error is +0.000440112838281 + + LCAO ALGORITHM --------------- ION=+134 ELEC=+5 -------------------------------- + + Density error is +8.91228652603e-05 + + LCAO ALGORITHM --------------- ION=+134 ELEC=+6 -------------------------------- + + Density error is +1.3478897137e-05 + + LCAO ALGORITHM --------------- ION=+134 ELEC=+7 -------------------------------- + + Density error is +1.33137107965e-06 + + LCAO ALGORITHM --------------- ION=+134 ELEC=+8 -------------------------------- + + Density error is +4.51380968751e-07 + + LCAO ALGORITHM --------------- ION=+134 ELEC=+9 -------------------------------- + + Density error is +7.27517428167e-08 + + charge density convergence is achieved + final etot is -219.754249035 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.072403409 -0.32116148 +0.14908477 + H2 -0.24789315 +0.045585545 -0.28969181 + H3 -0.36683936 +0.39250122 -0.42935391 + H4 +0.046458988 -0.47326397 +0.3889145 + C1 +0.49587012 +0.35633869 +0.18104645 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.420035 +0.404762 -0.571413 + +0.404762 -0.927374 +1.032085 + -0.571413 +1.032085 -0.777863 + TOTAL-PRESSURE: -0.708424 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0680562 -8.0758168 +0.0077605654 +408.43163 -0.48286307 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.48286307 Kbar +Virial Term is -0.70842386 Kbar +Kenetic Term is +0.22556079 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.11262867 +0.39808948 -0.46584101 ++0.39808948 -0.65843181 +0.95262355 +-0.46584101 +0.95262355 -0.67752872 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 134 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1342.94 (SEC) + + + LCAO ALGORITHM --------------- ION=+135 ELEC=+1 -------------------------------- + + Density error is +0.0140988131536 + + LCAO ALGORITHM --------------- ION=+135 ELEC=+2 -------------------------------- + + Density error is +0.00743747445954 + + LCAO ALGORITHM --------------- ION=+135 ELEC=+3 -------------------------------- + + Density error is +0.00164643562667 + + LCAO ALGORITHM --------------- ION=+135 ELEC=+4 -------------------------------- + + Density error is +0.000417821557389 + + LCAO ALGORITHM --------------- ION=+135 ELEC=+5 -------------------------------- + + Density error is +8.93092865528e-05 + + LCAO ALGORITHM --------------- ION=+135 ELEC=+6 -------------------------------- + + Density error is +1.31040500101e-05 + + LCAO ALGORITHM --------------- ION=+135 ELEC=+7 -------------------------------- + + Density error is +1.31456495074e-06 + + LCAO ALGORITHM --------------- ION=+135 ELEC=+8 -------------------------------- + + Density error is +3.73986004023e-07 + + LCAO ALGORITHM --------------- ION=+135 ELEC=+9 -------------------------------- + + Density error is +7.55071635477e-08 + + charge density convergence is achieved + final etot is -219.714072517 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.30952965 -0.32934852 +0.37835394 + H2 -0.58517247 +0.11558416 -0.22294862 + H3 -0.40454439 +0.64297923 -0.9431793 + H4 +0.059161979 +0.2690165 +0.48122494 + C1 +0.62102522 -0.69823137 +0.30654904 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.288421 +0.503181 -0.728464 + +0.503181 +0.173966 +1.352260 + -0.728464 +1.352260 -1.952270 + TOTAL-PRESSURE: -1.022242 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0680996 -8.0743403 +0.0062407281 +328.44395 -0.8408549 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.8408549 Kbar +Virial Term is -1.0222416 Kbar +Kenetic Term is +0.18138673 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.0490991 +0.52860036 -0.68214537 ++0.52860036 +0.41478551 +1.289708 +-0.68214537 +1.289708 -1.8882511 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 135 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1353.55 (SEC) + + + LCAO ALGORITHM --------------- ION=+136 ELEC=+1 -------------------------------- + + Density error is +0.0110413442552 + + LCAO ALGORITHM --------------- ION=+136 ELEC=+2 -------------------------------- + + Density error is +0.00623120620758 + + LCAO ALGORITHM --------------- ION=+136 ELEC=+3 -------------------------------- + + Density error is +0.000766710796984 + + LCAO ALGORITHM --------------- ION=+136 ELEC=+4 -------------------------------- + + Density error is +0.000205726369048 + + LCAO ALGORITHM --------------- ION=+136 ELEC=+5 -------------------------------- + + Density error is +6.50112199894e-05 + + LCAO ALGORITHM --------------- ION=+136 ELEC=+6 -------------------------------- + + Density error is +1.05192045461e-05 + + LCAO ALGORITHM --------------- ION=+136 ELEC=+7 -------------------------------- + + Density error is +1.11150191664e-06 + + LCAO ALGORITHM --------------- ION=+136 ELEC=+8 -------------------------------- + + Density error is +2.17437513559e-07 + + LCAO ALGORITHM --------------- ION=+136 ELEC=+9 -------------------------------- + + Density error is +1.29088817936e-08 + + charge density convergence is achieved + final etot is -219.667007903 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.46365655 -0.33164532 +0.52350955 + H2 -0.77523392 +0.13511952 -0.16466234 + H3 -0.44956349 +0.77936193 -1.1755997 + H4 +0.03903769 +0.97645047 +0.53047067 + C1 +0.72210318 -1.5592866 +0.28628181 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.818531 +0.492164 -0.859530 + +0.492164 +1.258689 +1.481752 + -0.859530 +1.481752 -2.551584 + TOTAL-PRESSURE: -1.037142 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0680798 -8.0726108 +0.0045309638 +238.46058 -0.90544977 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.90544977 Kbar +Virial Term is -1.0371422 Kbar +Kenetic Term is +0.13169244 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.6440555 +0.51145098 -0.86705458 ++0.51145098 +1.432788 +1.4228264 +-0.86705458 +1.4228264 -2.5050819 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 136 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1364.2 (SEC) + + + LCAO ALGORITHM --------------- ION=+137 ELEC=+1 -------------------------------- + + Density error is +0.00875988062464 + + LCAO ALGORITHM --------------- ION=+137 ELEC=+2 -------------------------------- + + Density error is +0.00499097440806 + + LCAO ALGORITHM --------------- ION=+137 ELEC=+3 -------------------------------- + + Density error is +0.00071315319304 + + LCAO ALGORITHM --------------- ION=+137 ELEC=+4 -------------------------------- + + Density error is +0.000154118455684 + + LCAO ALGORITHM --------------- ION=+137 ELEC=+5 -------------------------------- + + Density error is +3.33338161226e-05 + + LCAO ALGORITHM --------------- ION=+137 ELEC=+6 -------------------------------- + + Density error is +5.55982021364e-06 + + LCAO ALGORITHM --------------- ION=+137 ELEC=+7 -------------------------------- + + Density error is +4.64976711599e-07 + + LCAO ALGORITHM --------------- ION=+137 ELEC=+8 -------------------------------- + + Density error is +1.2766586914e-07 + + LCAO ALGORITHM --------------- ION=+137 ELEC=+9 -------------------------------- + + Density error is +2.66815407811e-08 + + charge density convergence is achieved + final etot is -219.653447418 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.50211991 -0.33464124 +0.55966931 + H2 -0.78162194 +0.10766178 -0.13452785 + H3 -0.48315954 +0.77585494 -1.0977947 + H4 +0.0035817949 +1.3174777 +0.55782855 + C1 +0.75907977 -1.8663532 +0.11482474 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.889393 +0.405808 -0.921603 + +0.405808 +1.833362 +1.435542 + -0.921603 +1.435542 -2.463265 + TOTAL-PRESSURE: -0.839765 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0681035 -8.0721124 +0.0040088866 +210.98412 -0.72324688 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.72324688 Kbar +Virial Term is -0.83976514 Kbar +Kenetic Term is +0.11651827 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.7520628 +0.38130944 -0.95678556 ++0.38130944 +1.9653365 +1.3620118 +-0.95678556 +1.3620118 -2.3830143 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 137 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1374.95 (SEC) + + + LCAO ALGORITHM --------------- ION=+138 ELEC=+1 -------------------------------- + + Density error is +0.0104811800353 + + LCAO ALGORITHM --------------- ION=+138 ELEC=+2 -------------------------------- + + Density error is +0.00545989713117 + + LCAO ALGORITHM --------------- ION=+138 ELEC=+3 -------------------------------- + + Density error is +0.00146547213499 + + LCAO ALGORITHM --------------- ION=+138 ELEC=+4 -------------------------------- + + Density error is +0.000197762443707 + + LCAO ALGORITHM --------------- ION=+138 ELEC=+5 -------------------------------- + + Density error is +4.40743748402e-05 + + LCAO ALGORITHM --------------- ION=+138 ELEC=+6 -------------------------------- + + Density error is +6.68879063976e-06 + + LCAO ALGORITHM --------------- ION=+138 ELEC=+7 -------------------------------- + + Density error is +7.26399567825e-07 + + LCAO ALGORITHM --------------- ION=+138 ELEC=+8 -------------------------------- + + Density error is +2.34904494052e-07 + + LCAO ALGORITHM --------------- ION=+138 ELEC=+9 -------------------------------- + + Density error is +4.32438994767e-08 + + charge density convergence is achieved + final etot is -219.687170623 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.41794673 -0.34059473 +0.48541451 + H2 -0.60663462 +0.045929106 -0.14148868 + H3 -0.48861424 +0.62124959 -0.70683415 + H4 -0.012568016 +1.1018387 +0.57612586 + C1 +0.68987015 -1.4284226 -0.21321754 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.495708 +0.319322 -0.898637 + +0.319322 +1.622683 +1.232852 + -0.898637 +1.232852 -1.688978 + TOTAL-PRESSURE: -0.520667 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0682525 -8.0733517 +0.0050992313 +268.36799 -0.37245824 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.37245824 Kbar +Virial Term is -0.52066737 Kbar +Kenetic Term is +0.14820913 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.3634497 +0.23117291 -0.93164696 ++0.23117291 +1.7807521 +1.1370993 +-0.93164696 +1.1370993 -1.5346771 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 138 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1385.56 (SEC) + + + LCAO ALGORITHM --------------- ION=+139 ELEC=+1 -------------------------------- + + Density error is +0.0137427540417 + + LCAO ALGORITHM --------------- ION=+139 ELEC=+2 -------------------------------- + + Density error is +0.0070554496313 + + LCAO ALGORITHM --------------- ION=+139 ELEC=+3 -------------------------------- + + Density error is +0.00191811492897 + + LCAO ALGORITHM --------------- ION=+139 ELEC=+4 -------------------------------- + + Density error is +0.00036936588995 + + LCAO ALGORITHM --------------- ION=+139 ELEC=+5 -------------------------------- + + Density error is +7.83644980748e-05 + + LCAO ALGORITHM --------------- ION=+139 ELEC=+6 -------------------------------- + + Density error is +1.06047787617e-05 + + LCAO ALGORITHM --------------- ION=+139 ELEC=+7 -------------------------------- + + Density error is +1.17063121636e-06 + + LCAO ALGORITHM --------------- ION=+139 ELEC=+8 -------------------------------- + + Density error is +2.79669356776e-07 + + LCAO ALGORITHM --------------- ION=+139 ELEC=+9 -------------------------------- + + Density error is +8.35334635395e-08 + + charge density convergence is achieved + final etot is -219.73363711 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.22681776 -0.34909995 +0.31927832 + H2 -0.28966339 -0.031617281 -0.18144595 + H3 -0.45285729 +0.32771958 -0.039910774 + H4 +0.0087616385 +0.46495008 +0.56960925 + C1 +0.50694127 -0.41195243 -0.66753084 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.741838 +0.292725 -0.792779 + +0.292725 +0.806096 +0.873894 + -0.792779 +0.873894 -0.356858 + TOTAL-PRESSURE: -0.097533 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0684458 -8.0750593 +0.0066135502 +348.06524 +0.094689396 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.094689396 Kbar +Virial Term is -0.097533403 Kbar +Kenetic Term is +0.1922228 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.60139675 +0.15134669 -0.80715863 ++0.15134669 +1.01972 +0.76407855 +-0.80715863 +0.76407855 -0.13425504 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 139 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1396.1 (SEC) + + + LCAO ALGORITHM --------------- ION=+140 ELEC=+1 -------------------------------- + + Density error is +0.0152527395664 + + LCAO ALGORITHM --------------- ION=+140 ELEC=+2 -------------------------------- + + Density error is +0.00790902961763 + + LCAO ALGORITHM --------------- ION=+140 ELEC=+3 -------------------------------- + + Density error is +0.00204496488567 + + LCAO ALGORITHM --------------- ION=+140 ELEC=+4 -------------------------------- + + Density error is +0.000437918697043 + + LCAO ALGORITHM --------------- ION=+140 ELEC=+5 -------------------------------- + + Density error is +9.11107548794e-05 + + LCAO ALGORITHM --------------- ION=+140 ELEC=+6 -------------------------------- + + Density error is +1.21470045564e-05 + + LCAO ALGORITHM --------------- ION=+140 ELEC=+7 -------------------------------- + + Density error is +1.20509212884e-06 + + LCAO ALGORITHM --------------- ION=+140 ELEC=+8 -------------------------------- + + Density error is +2.72814096588e-07 + + LCAO ALGORITHM --------------- ION=+140 ELEC=+9 -------------------------------- + + Density error is +6.24185075469e-08 + + charge density convergence is achieved + final etot is -219.748931049 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.028416294 -0.35434773 +0.10225762 + H2 +0.08696977 -0.10339109 -0.23169807 + H3 -0.36915181 -0.038372733 +0.75027733 + H4 +0.053112106 -0.26977826 +0.51338867 + C1 +0.25748623 +0.76588981 -1.1342255 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.164320 +0.332488 -0.615290 + +0.332488 -0.180382 +0.403229 + -0.615290 +0.403229 +1.186961 + TOTAL-PRESSURE: +0.390300 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0685405 -8.0756214 +0.0070808774 +372.66025 +0.59610541 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.59610541 Kbar +Virial Term is +0.39029975 Kbar +Kenetic Term is +0.20580566 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.30101945 +0.17626267 -0.6171608 ++0.17626267 +0.052592254 +0.29235739 +-0.6171608 +0.29235739 +1.4347045 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 140 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1406.64 (SEC) + + + LCAO ALGORITHM --------------- ION=+141 ELEC=+1 -------------------------------- + + Density error is +0.01377883386 + + LCAO ALGORITHM --------------- ION=+141 ELEC=+2 -------------------------------- + + Density error is +0.00744235689597 + + LCAO ALGORITHM --------------- ION=+141 ELEC=+3 -------------------------------- + + Density error is +0.00153312713907 + + LCAO ALGORITHM --------------- ION=+141 ELEC=+4 -------------------------------- + + Density error is +0.00037776811662 + + LCAO ALGORITHM --------------- ION=+141 ELEC=+5 -------------------------------- + + Density error is +7.73237188613e-05 + + LCAO ALGORITHM --------------- ION=+141 ELEC=+6 -------------------------------- + + Density error is +1.10431263972e-05 + + LCAO ALGORITHM --------------- ION=+141 ELEC=+7 -------------------------------- + + Density error is +9.96778568931e-07 + + LCAO ALGORITHM --------------- ION=+141 ELEC=+8 -------------------------------- + + Density error is +1.47186300707e-07 + + LCAO ALGORITHM --------------- ION=+141 ELEC=+9 -------------------------------- + + Density error is +2.74777009612e-08 + + charge density convergence is achieved + final etot is -219.734274407 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.27513653 -0.33908883 -0.10208257 + H2 +0.40632049 -0.15022274 -0.25032836 + H3 -0.24073165 -0.33905218 +1.3456704 + H4 +0.092442751 -0.84241299 +0.40119094 + C1 +0.017104945 +1.6707767 -1.3944504 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.945061 +0.396756 -0.383176 + +0.396756 -0.998704 -0.033980 + -0.383176 -0.033980 +2.351166 + TOTAL-PRESSURE: +0.765841 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0685353 -8.0750827 +0.0065474438 +344.58612 +0.95614244 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.95614244 Kbar +Virial Term is +0.76584102 Kbar +Kenetic Term is +0.19030142 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.0571736 +0.27331534 -0.39599551 ++0.27331534 -0.78817644 -0.15022138 +-0.39599551 -0.15022138 +2.5994302 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 141 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1417.21 (SEC) + + + LCAO ALGORITHM --------------- ION=+142 ELEC=+1 -------------------------------- + + Density error is +0.0108711934743 + + LCAO ALGORITHM --------------- ION=+142 ELEC=+2 -------------------------------- + + Density error is +0.0063183615365 + + LCAO ALGORITHM --------------- ION=+142 ELEC=+3 -------------------------------- + + Density error is +0.000505402321321 + + LCAO ALGORITHM --------------- ION=+142 ELEC=+4 -------------------------------- + + Density error is +0.000118068777392 + + LCAO ALGORITHM --------------- ION=+142 ELEC=+5 -------------------------------- + + Density error is +3.89429180288e-05 + + LCAO ALGORITHM --------------- ION=+142 ELEC=+6 -------------------------------- + + Density error is +7.33800950318e-06 + + LCAO ALGORITHM --------------- ION=+142 ELEC=+7 -------------------------------- + + Density error is +5.65617418803e-07 + + LCAO ALGORITHM --------------- ION=+142 ELEC=+8 -------------------------------- + + Density error is +6.88056114e-08 + + charge density convergence is achieved + final etot is -219.729657494 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.42751007 -0.27408806 -0.22406145 + H2 +0.55856954 -0.16282451 -0.19217756 + H3 -0.080854341 -0.43172829 +1.4111848 + H4 +0.10519193 -1.1360816 +0.24775442 + C1 -0.15539706 +2.0047225 -1.2427002 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.344354 +0.412931 -0.114804 + +0.412931 -1.513058 -0.271295 + -0.114804 -0.271295 +2.553873 + TOTAL-PRESSURE: +0.795057 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0685835 -8.0749131 +0.0063296293 +333.12274 +0.97902721 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.97902721 Kbar +Virial Term is +0.79505657 Kbar +Kenetic Term is +0.18397064 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.4245466 +0.35605372 -0.1597799 ++0.35605372 -1.3176819 -0.42122793 +-0.1597799 -0.42122793 +2.8302169 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 142 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1426.79 (SEC) + + + LCAO ALGORITHM --------------- ION=+143 ELEC=+1 -------------------------------- + + Density error is +0.0120578637528 + + LCAO ALGORITHM --------------- ION=+143 ELEC=+2 -------------------------------- + + Density error is +0.00653584469319 + + LCAO ALGORITHM --------------- ION=+143 ELEC=+3 -------------------------------- + + Density error is +0.0015875283639 + + LCAO ALGORITHM --------------- ION=+143 ELEC=+4 -------------------------------- + + Density error is +0.000219955818466 + + LCAO ALGORITHM --------------- ION=+143 ELEC=+5 -------------------------------- + + Density error is +4.23053948534e-05 + + LCAO ALGORITHM --------------- ION=+143 ELEC=+6 -------------------------------- + + Density error is +5.62233686094e-06 + + LCAO ALGORITHM --------------- ION=+143 ELEC=+7 -------------------------------- + + Density error is +5.56596685326e-07 + + LCAO ALGORITHM --------------- ION=+143 ELEC=+8 -------------------------------- + + Density error is +2.45150967042e-07 + + LCAO ALGORITHM --------------- ION=+143 ELEC=+9 -------------------------------- + + Density error is +1.53853343818e-08 + + charge density convergence is achieved + final etot is -219.752747942 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.42745102 -0.13362344 -0.22304612 + H2 +0.4995528 -0.14530874 -0.038530056 + H3 +0.090505487 -0.29820169 +0.90298014 + H4 +0.079132566 -1.1242455 +0.078699672 + C1 -0.24173983 +1.7013794 -0.72010363 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.249589 +0.302644 +0.170614 + +0.302644 -1.675757 -0.275327 + +0.170614 -0.275327 +1.669777 + TOTAL-PRESSURE: +0.414536 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0687535 -8.0757616 +0.0070080952 +368.82979 +0.61822661 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.61822661 Kbar +Virial Term is +0.41453637 Kbar +Kenetic Term is +0.20369025 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.3092081 +0.3187995 +0.093116351 ++0.3187995 -1.4545288 -0.48137378 ++0.093116351 -0.48137378 +2.0000006 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 143 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1437.33 (SEC) + + + LCAO ALGORITHM --------------- ION=+144 ELEC=+1 -------------------------------- + + Density error is +0.014598290402 + + LCAO ALGORITHM --------------- ION=+144 ELEC=+2 -------------------------------- + + Density error is +0.00744575618771 + + LCAO ALGORITHM --------------- ION=+144 ELEC=+3 -------------------------------- + + Density error is +0.00241937050083 + + LCAO ALGORITHM --------------- ION=+144 ELEC=+4 -------------------------------- + + Density error is +0.0003464622491 + + LCAO ALGORITHM --------------- ION=+144 ELEC=+5 -------------------------------- + + Density error is +7.04536673509e-05 + + LCAO ALGORITHM --------------- ION=+144 ELEC=+6 -------------------------------- + + Density error is +9.49859956246e-06 + + LCAO ALGORITHM --------------- ION=+144 ELEC=+7 -------------------------------- + + Density error is +9.28030876434e-07 + + LCAO ALGORITHM --------------- ION=+144 ELEC=+8 -------------------------------- + + Density error is +4.04151375533e-07 + + LCAO ALGORITHM --------------- ION=+144 ELEC=+9 -------------------------------- + + Density error is +3.5846266308e-08 + + charge density convergence is achieved + final etot is -219.775579876 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.28277287 +0.07905415 -0.11573691 + H2 +0.27531432 -0.11035584 +0.18465323 + H3 +0.25066732 -0.058084573 +0.11673759 + H4 +0.0071468942 -0.81921836 -0.077088344 + C1 -0.25035567 +0.90860463 -0.10856557 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.753088 +0.023831 +0.446806 + +0.023831 -1.448052 -0.154881 + +0.446806 -0.154881 +0.137351 + TOTAL-PRESSURE: -0.185871 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0689399 -8.0766007 +0.0076607813 +403.18008 +0.036789732 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.036789732 Kbar +Virial Term is -0.18587083 Kbar +Kenetic Term is +0.22266057 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.80871104 +0.094330298 +0.35578001 ++0.094330298 -1.1813539 -0.40176078 ++0.35578001 -0.40176078 +0.48301207 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 144 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1447.98 (SEC) + + + LCAO ALGORITHM --------------- ION=+145 ELEC=+1 -------------------------------- + + Density error is +0.0152493435124 + + LCAO ALGORITHM --------------- ION=+145 ELEC=+2 -------------------------------- + + Density error is +0.00772789468916 + + LCAO ALGORITHM --------------- ION=+145 ELEC=+3 -------------------------------- + + Density error is +0.00231019420456 + + LCAO ALGORITHM --------------- ION=+145 ELEC=+4 -------------------------------- + + Density error is +0.000403302307351 + + LCAO ALGORITHM --------------- ION=+145 ELEC=+5 -------------------------------- + + Density error is +8.43063340923e-05 + + LCAO ALGORITHM --------------- ION=+145 ELEC=+6 -------------------------------- + + Density error is +1.08904432199e-05 + + LCAO ALGORITHM --------------- ION=+145 ELEC=+7 -------------------------------- + + Density error is +1.04231728263e-06 + + LCAO ALGORITHM --------------- ION=+145 ELEC=+8 -------------------------------- + + Density error is +4.54317800435e-07 + + LCAO ALGORITHM --------------- ION=+145 ELEC=+9 -------------------------------- + + Density error is +5.88587915103e-08 + + charge density convergence is achieved + final etot is -219.766832728 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.062897952 +0.32220969 +0.034404045 + H2 -0.011632119 -0.070393722 +0.4189369 + H3 +0.38108753 +0.15474177 -0.60306282 + H4 -0.11110349 -0.27511535 -0.19399653 + C1 -0.19545397 -0.13144239 +0.34371841 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.094034 -0.395476 +0.680563 + -0.395476 -0.852718 -0.022959 + +0.680563 -0.022959 -1.413509 + TOTAL-PRESSURE: -0.724065 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0690489 -8.0762792 +0.0072302984 +380.52415 -0.51391592 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.51391592 Kbar +Virial Term is -0.72406451 Kbar +Kenetic Term is +0.21014858 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.15691033 -0.30108749 +0.59512235 +-0.30108749 -0.57347071 -0.26609647 ++0.59512235 -0.26609647 -1.1251874 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 145 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1458.52 (SEC) + + + LCAO ALGORITHM --------------- ION=+146 ELEC=+1 -------------------------------- + + Density error is +0.0134391882813 + + LCAO ALGORITHM --------------- ION=+146 ELEC=+2 -------------------------------- + + Density error is +0.00707920661973 + + LCAO ALGORITHM --------------- ION=+146 ELEC=+3 -------------------------------- + + Density error is +0.00153071242648 + + LCAO ALGORITHM --------------- ION=+146 ELEC=+4 -------------------------------- + + Density error is +0.000363038268766 + + LCAO ALGORITHM --------------- ION=+146 ELEC=+5 -------------------------------- + + Density error is +7.86515752972e-05 + + LCAO ALGORITHM --------------- ION=+146 ELEC=+6 -------------------------------- + + Density error is +1.04247636396e-05 + + LCAO ALGORITHM --------------- ION=+146 ELEC=+7 -------------------------------- + + Density error is +1.01212526174e-06 + + LCAO ALGORITHM --------------- ION=+146 ELEC=+8 -------------------------------- + + Density error is +3.52144778223e-07 + + LCAO ALGORITHM --------------- ION=+146 ELEC=+9 -------------------------------- + + Density error is +6.10776057772e-08 + + charge density convergence is achieved + final etot is -219.728246409 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.14457008 +0.53436799 +0.15704723 + H2 -0.25869661 -0.032611586 +0.60264267 + H3 +0.47328958 +0.27281154 -1.0690528 + H4 -0.25565568 +0.36764652 -0.26152426 + C1 -0.10350737 -1.1422145 +0.57088717 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.471150 -0.852536 +0.842928 + -0.852536 -0.065938 +0.069961 + +0.842928 +0.069961 -2.517780 + TOTAL-PRESSURE: -1.018289 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.069074 -8.0748612 +0.0057872599 +304.57832 -0.85008239 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.85008239 Kbar +Virial Term is -1.0182891 Kbar +Kenetic Term is +0.16820667 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.39038011 -0.76293566 +0.76569619 +-0.76293566 +0.16204111 -0.12675971 ++0.76569619 -0.12675971 -2.3219082 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 146 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1469.02 (SEC) + + + LCAO ALGORITHM --------------- ION=+147 ELEC=+1 -------------------------------- + + Density error is +0.0102807279613 + + LCAO ALGORITHM --------------- ION=+147 ELEC=+2 -------------------------------- + + Density error is +0.00585556069661 + + LCAO ALGORITHM --------------- ION=+147 ELEC=+3 -------------------------------- + + Density error is +0.000624494845226 + + LCAO ALGORITHM --------------- ION=+147 ELEC=+4 -------------------------------- + + Density error is +0.00020103151211 + + LCAO ALGORITHM --------------- ION=+147 ELEC=+5 -------------------------------- + + Density error is +5.60768706699e-05 + + LCAO ALGORITHM --------------- ION=+147 ELEC=+6 -------------------------------- + + Density error is +9.00817544551e-06 + + LCAO ALGORITHM --------------- ION=+147 ELEC=+7 -------------------------------- + + Density error is +8.07622839931e-07 + + LCAO ALGORITHM --------------- ION=+147 ELEC=+8 -------------------------------- + + Density error is +1.52749406438e-07 + + LCAO ALGORITHM --------------- ION=+147 ELEC=+9 -------------------------------- + + Density error is +1.01206971312e-08 + + charge density convergence is achieved + final etot is -219.691478402 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.27299805 +0.66121436 +0.20524146 + H2 -0.39634505 +0.00044249444 +0.69110808 + H3 +0.52815094 +0.28343622 -1.2315927 + H4 -0.37110946 +0.8669758 -0.29844731 + C1 -0.033694484 -1.8120689 +0.63369051 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.770773 -1.189245 +0.923378 + -1.189245 +0.584586 +0.088917 + +0.923378 +0.088917 -2.953444 + TOTAL-PRESSURE: -1.046544 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0690745 -8.07351 +0.0044355082 +233.43684 -0.91762562 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.91762562 Kbar +Virial Term is -1.0465436 Kbar +Kenetic Term is +0.12891802 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.65338245 -1.1259182 +0.83963061 +-1.1259182 +0.7234041 -0.040657985 ++0.83963061 -0.040657985 -2.8228985 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 147 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1479.47 (SEC) + + + LCAO ALGORITHM --------------- ION=+148 ELEC=+1 -------------------------------- + + Density error is +0.00922118467047 + + LCAO ALGORITHM --------------- ION=+148 ELEC=+2 -------------------------------- + + Density error is +0.00518148897288 + + LCAO ALGORITHM --------------- ION=+148 ELEC=+3 -------------------------------- + + Density error is +0.000719773057142 + + LCAO ALGORITHM --------------- ION=+148 ELEC=+4 -------------------------------- + + Density error is +0.000179501167678 + + LCAO ALGORITHM --------------- ION=+148 ELEC=+5 -------------------------------- + + Density error is +4.14550872611e-05 + + LCAO ALGORITHM --------------- ION=+148 ELEC=+6 -------------------------------- + + Density error is +8.10565619771e-06 + + LCAO ALGORITHM --------------- ION=+148 ELEC=+7 -------------------------------- + + Density error is +2.89667995692e-07 + + LCAO ALGORITHM --------------- ION=+148 ELEC=+8 -------------------------------- + + Density error is +9.97104052532e-08 + + charge density convergence is achieved + final etot is -219.688361626 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.28864961 +0.67030295 +0.16107475 + H2 -0.39211195 +0.029152501 +0.66080135 + H3 +0.55165674 +0.19443156 -1.0950659 + H4 -0.38227239 +0.9889092 -0.34560863 + C1 -0.065922003 -1.8827962 +0.61879841 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.746578 -1.246619 +0.935836 + -1.246619 +0.800249 -0.019710 + +0.935836 -0.019710 -2.672124 + TOTAL-PRESSURE: -0.872818 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0691438 -8.0733955 +0.0042516936 +223.76284 -0.74924243 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.74924243 Kbar +Virial Term is -0.87281788 Kbar +Kenetic Term is +0.12357545 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.56926577 -1.2224395 +0.82617653 +-1.2224395 +0.872217 -0.084803041 ++0.82617653 -0.084803041 -2.5506785 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 148 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1489 (SEC) + + + LCAO ALGORITHM --------------- ION=+149 ELEC=+1 -------------------------------- + + Density error is +0.0113917312111 + + LCAO ALGORITHM --------------- ION=+149 ELEC=+2 -------------------------------- + + Density error is +0.00587800170834 + + LCAO ALGORITHM --------------- ION=+149 ELEC=+3 -------------------------------- + + Density error is +0.00154693692154 + + LCAO ALGORITHM --------------- ION=+149 ELEC=+4 -------------------------------- + + Density error is +0.000281099100495 + + LCAO ALGORITHM --------------- ION=+149 ELEC=+5 -------------------------------- + + Density error is +5.81400753455e-05 + + LCAO ALGORITHM --------------- ION=+149 ELEC=+6 -------------------------------- + + Density error is +9.02722609034e-06 + + LCAO ALGORITHM --------------- ION=+149 ELEC=+7 -------------------------------- + + Density error is +8.71654911448e-07 + + LCAO ALGORITHM --------------- ION=+149 ELEC=+8 -------------------------------- + + Density error is +2.87762388308e-07 + + LCAO ALGORITHM --------------- ION=+149 ELEC=+9 -------------------------------- + + Density error is +4.80317890411e-08 + + charge density convergence is achieved + final etot is -219.717336538 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.18768596 +0.55462606 +0.030414013 + H2 -0.24686042 +0.056469009 +0.50863005 + H3 +0.5523816 +0.018834738 -0.6801482 + H4 -0.25231993 +0.69433704 -0.4246341 + C1 -0.24088721 -1.3242669 +0.56573823 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.430534 -0.956768 +0.908412 + -0.956768 +0.552041 -0.283547 + +0.908412 -0.283547 -1.738474 + TOTAL-PRESSURE: -0.538989 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0693014 -8.0744603 +0.0051588728 +271.50687 -0.38904636 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.38904636 Kbar +Virial Term is -0.53898897 Kbar +Kenetic Term is +0.14994261 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.1817865 -0.97078869 +0.76566207 +-0.97078869 +0.60746978 -0.30093103 ++0.76566207 -0.30093103 -1.5928224 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 149 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1499.49 (SEC) + + + LCAO ALGORITHM --------------- ION=+150 ELEC=+1 -------------------------------- + + Density error is +0.0136948164521 + + LCAO ALGORITHM --------------- ION=+150 ELEC=+2 -------------------------------- + + Density error is +0.00686144703488 + + LCAO ALGORITHM --------------- ION=+150 ELEC=+3 -------------------------------- + + Density error is +0.00199271617494 + + LCAO ALGORITHM --------------- ION=+150 ELEC=+4 -------------------------------- + + Density error is +0.000376664794187 + + LCAO ALGORITHM --------------- ION=+150 ELEC=+5 -------------------------------- + + Density error is +7.95352027525e-05 + + LCAO ALGORITHM --------------- ION=+150 ELEC=+6 -------------------------------- + + Density error is +1.05814901868e-05 + + LCAO ALGORITHM --------------- ION=+150 ELEC=+7 -------------------------------- + + Density error is +1.14055073313e-06 + + LCAO ALGORITHM --------------- ION=+150 ELEC=+8 -------------------------------- + + Density error is +4.17663568039e-07 + + LCAO ALGORITHM --------------- ION=+150 ELEC=+9 -------------------------------- + + Density error is +5.10177002351e-08 + + charge density convergence is achieved + final etot is -219.744102864 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.0039792152 +0.33462647 -0.15965759 + H2 +0.0015627483 +0.086972732 +0.25653799 + H3 +0.54007147 -0.2166089 -0.05097703 + H4 -0.020201667 +0.16987737 -0.51008164 + C1 -0.51745333 -0.37486767 +0.46417828 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.078966 -0.398096 +0.866887 + -0.398096 +0.086872 -0.647185 + +0.866887 -0.647185 -0.345742 + TOTAL-PRESSURE: -0.059968 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0694517 -8.0754439 +0.0059922816 +315.36843 +0.11419741 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.11419741 Kbar +Virial Term is -0.059968219 Kbar +Kenetic Term is +0.17416563 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.3870886 -0.43454234 +0.70689568 +-0.43454234 +0.15012267 -0.63578105 ++0.70689568 -0.63578105 -0.19461904 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 150 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1509.92 (SEC) + + + LCAO ALGORITHM --------------- ION=+151 ELEC=+1 -------------------------------- + + Density error is +0.0140273098583 + + LCAO ALGORITHM --------------- ION=+151 ELEC=+2 -------------------------------- + + Density error is +0.00711231238959 + + LCAO ALGORITHM --------------- ION=+151 ELEC=+3 -------------------------------- + + Density error is +0.00203533710618 + + LCAO ALGORITHM --------------- ION=+151 ELEC=+4 -------------------------------- + + Density error is +0.000385178332725 + + LCAO ALGORITHM --------------- ION=+151 ELEC=+5 -------------------------------- + + Density error is +8.09789253558e-05 + + LCAO ALGORITHM --------------- ION=+151 ELEC=+6 -------------------------------- + + Density error is +1.08117269792e-05 + + LCAO ALGORITHM --------------- ION=+151 ELEC=+7 -------------------------------- + + Density error is +1.15318962248e-06 + + LCAO ALGORITHM --------------- ION=+151 ELEC=+8 -------------------------------- + + Density error is +4.32494904745e-07 + + LCAO ALGORITHM --------------- ION=+151 ELEC=+9 -------------------------------- + + Density error is +4.06743855538e-08 + + charge density convergence is achieved + final etot is -219.742983296 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.22537616 +0.061317763 -0.36021013 + H2 +0.27175028 +0.12295102 -0.0413795 + H3 +0.51734566 -0.44794439 +0.62088324 + H4 +0.23292318 -0.34083852 -0.55516874 + C1 -0.79664296 +0.60451413 +0.33587514 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.612262 +0.247709 +0.822235 + +0.247709 -0.317922 -0.973711 + +0.822235 -0.973711 +1.118947 + TOTAL-PRESSURE: +0.471096 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0695057 -8.0754028 +0.0058970487 +310.3564 +0.64249357 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.64249357 Kbar +Virial Term is +0.47109589 Kbar +Kenetic Term is +0.17139769 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.9534756 +0.20651659 +0.68120421 ++0.20651659 -0.25195115 -0.94831866 ++0.68120421 -0.94831866 +1.2259563 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 151 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1520.28 (SEC) + + + LCAO ALGORITHM --------------- ION=+152 ELEC=+1 -------------------------------- + + Density error is +0.011952736131 + + LCAO ALGORITHM --------------- ION=+152 ELEC=+2 -------------------------------- + + Density error is +0.00643010462597 + + LCAO ALGORITHM --------------- ION=+152 ELEC=+3 -------------------------------- + + Density error is +0.00138237304003 + + LCAO ALGORITHM --------------- ION=+152 ELEC=+4 -------------------------------- + + Density error is +0.000294986696556 + + LCAO ALGORITHM --------------- ION=+152 ELEC=+5 -------------------------------- + + Density error is +6.21792488816e-05 + + LCAO ALGORITHM --------------- ION=+152 ELEC=+6 -------------------------------- + + Density error is +9.07468151293e-06 + + LCAO ALGORITHM --------------- ION=+152 ELEC=+7 -------------------------------- + + Density error is +8.7613273321e-07 + + LCAO ALGORITHM --------------- ION=+152 ELEC=+8 -------------------------------- + + Density error is +3.01384632168e-07 + + LCAO ALGORITHM --------------- ION=+152 ELEC=+9 -------------------------------- + + Density error is +2.29314589817e-08 + + charge density convergence is achieved + final etot is -219.728436319 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.38535455 -0.1886365 -0.50705485 + H2 +0.45043863 +0.15900906 -0.304047 + H3 +0.46137234 -0.56831352 +1.0524019 + H4 +0.43600677 -0.67839429 -0.52968672 + C1 -0.96246318 +1.2763353 +0.28838667 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.935614 +0.786066 +0.749576 + +0.786066 -0.542917 -1.093951 + +0.749576 -1.093951 +2.116068 + TOTAL-PRESSURE: +0.836255 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0695061 -8.0748682 +0.0053621215 +282.20367 +0.99210508 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.99210508 Kbar +Virial Term is +0.83625505 Kbar +Kenetic Term is +0.15585003 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.2916069 +0.74587138 +0.66692447 ++0.74587138 -0.47217058 -1.0685578 ++0.66692447 -1.0685578 +2.1568789 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 152 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1530.63 (SEC) + + + LCAO ALGORITHM --------------- ION=+153 ELEC=+1 -------------------------------- + + Density error is +0.00970828431436 + + LCAO ALGORITHM --------------- ION=+153 ELEC=+2 -------------------------------- + + Density error is +0.00567348736758 + + LCAO ALGORITHM --------------- ION=+153 ELEC=+3 -------------------------------- + + Density error is +0.000384946976662 + + LCAO ALGORITHM --------------- ION=+153 ELEC=+4 -------------------------------- + + Density error is +0.000109655938098 + + LCAO ALGORITHM --------------- ION=+153 ELEC=+5 -------------------------------- + + Density error is +3.52522718439e-05 + + LCAO ALGORITHM --------------- ION=+153 ELEC=+6 -------------------------------- + + Density error is +5.95491720932e-06 + + LCAO ALGORITHM --------------- ION=+153 ELEC=+7 -------------------------------- + + Density error is +4.32923119583e-07 + + LCAO ALGORITHM --------------- ION=+153 ELEC=+8 -------------------------------- + + Density error is +1.66049640585e-07 + + LCAO ALGORITHM --------------- ION=+153 ELEC=+9 -------------------------------- + + Density error is +1.48008788714e-08 + + charge density convergence is achieved + final etot is -219.73317334 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.39691132 -0.33897248 -0.54442697 + H2 +0.44071963 +0.18056272 -0.45390641 + H3 +0.32392029 -0.48761033 +1.016612 + H4 +0.54511313 -0.7777078 -0.42867232 + C1 -0.91284172 +1.4237279 +0.41039371 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.833151 +1.076067 +0.580871 + +1.076067 -0.598194 -0.895608 + +0.580871 -0.895608 +2.239289 + TOTAL-PRESSURE: +0.824749 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0695819 -8.0750423 +0.0054604138 +287.3767 +0.98345557 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.98345557 Kbar +Virial Term is +0.82474867 Kbar +Kenetic Term is +0.1587069 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.2002943 +1.0323155 +0.57423676 ++1.0323155 -0.49708448 -0.88314983 ++0.57423676 -0.88314983 +2.2471569 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 153 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1540.89 (SEC) + + + LCAO ALGORITHM --------------- ION=+154 ELEC=+1 -------------------------------- + + Density error is +0.0112879374927 + + LCAO ALGORITHM --------------- ION=+154 ELEC=+2 -------------------------------- + + Density error is +0.00606722570726 + + LCAO ALGORITHM --------------- ION=+154 ELEC=+3 -------------------------------- + + Density error is +0.00158886537157 + + LCAO ALGORITHM --------------- ION=+154 ELEC=+4 -------------------------------- + + Density error is +0.0002704152621 + + LCAO ALGORITHM --------------- ION=+154 ELEC=+5 -------------------------------- + + Density error is +5.72069580433e-05 + + LCAO ALGORITHM --------------- ION=+154 ELEC=+6 -------------------------------- + + Density error is +8.92242970965e-06 + + LCAO ALGORITHM --------------- ION=+154 ELEC=+7 -------------------------------- + + Density error is +8.60804256625e-07 + + LCAO ALGORITHM --------------- ION=+154 ELEC=+8 -------------------------------- + + Density error is +2.49739480147e-07 + + LCAO ALGORITHM --------------- ION=+154 ELEC=+9 -------------------------------- + + Density error is +2.37901062848e-08 + + charge density convergence is achieved + final etot is -219.759406616 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.23086651 -0.35373573 -0.45630942 + H2 +0.22504187 +0.17139027 -0.45978592 + H3 +0.079735121 -0.22062058 +0.55585743 + H4 +0.53629502 -0.62702018 -0.26253411 + C1 -0.61020549 +1.0299862 +0.62277202 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.246768 +1.054179 +0.261394 + +1.054179 -0.497770 -0.411948 + +0.261394 -0.411948 +1.530866 + TOTAL-PRESSURE: +0.426621 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0697535 -8.0760063 +0.0062528505 +329.08194 +0.60836027 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.60836027 Kbar +Virial Term is +0.42662121 Kbar +Kenetic Term is +0.18173906 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.61617644 +1.0039684 +0.31067247 ++1.0039684 -0.34295114 -0.41355613 ++0.31067247 -0.41355613 +1.5518555 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 154 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1551.27 (SEC) + + + LCAO ALGORITHM --------------- ION=+155 ELEC=+1 -------------------------------- + + Density error is +0.0137758125287 + + LCAO ALGORITHM --------------- ION=+155 ELEC=+2 -------------------------------- + + Density error is +0.00693706279521 + + LCAO ALGORITHM --------------- ION=+155 ELEC=+3 -------------------------------- + + Density error is +0.00225977622714 + + LCAO ALGORITHM --------------- ION=+155 ELEC=+4 -------------------------------- + + Density error is +0.000386073773633 + + LCAO ALGORITHM --------------- ION=+155 ELEC=+5 -------------------------------- + + Density error is +7.86385617865e-05 + + LCAO ALGORITHM --------------- ION=+155 ELEC=+6 -------------------------------- + + Density error is +1.14901360765e-05 + + LCAO ALGORITHM --------------- ION=+155 ELEC=+7 -------------------------------- + + Density error is +1.17018309037e-06 + + LCAO ALGORITHM --------------- ION=+155 ELEC=+8 -------------------------------- + + Density error is +3.91159738519e-07 + + LCAO ALGORITHM --------------- ION=+155 ELEC=+9 -------------------------------- + + Density error is +5.10274452097e-08 + + charge density convergence is achieved + final etot is -219.774981258 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.059746368 -0.25654802 -0.27675892 + H2 -0.1177479 +0.12586088 -0.35306826 + H3 -0.23174497 +0.1199079 -0.062562623 + H4 +0.40329893 -0.25142731 -0.050495344 + C1 -0.11355244 +0.26220656 +0.74288515 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.650760 +0.736605 -0.181441 + +0.736605 -0.219982 +0.197487 + -0.181441 +0.197487 +0.421120 + TOTAL-PRESSURE: -0.149874 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0699118 -8.0765787 +0.006666867 +350.87125 +0.043898515 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.043898515 Kbar +Virial Term is -0.14987394 Kbar +Kenetic Term is +0.19377245 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.31101058 +0.68484287 -0.12238894 ++0.68484287 -0.023264518 +0.19202501 +-0.12238894 +0.19202501 +0.46597064 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 155 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1561.59 (SEC) + + + LCAO ALGORITHM --------------- ION=+156 ELEC=+1 -------------------------------- + + Density error is +0.014020547717 + + LCAO ALGORITHM --------------- ION=+156 ELEC=+2 -------------------------------- + + Density error is +0.00704214076919 + + LCAO ALGORITHM --------------- ION=+156 ELEC=+3 -------------------------------- + + Density error is +0.00218254292625 + + LCAO ALGORITHM --------------- ION=+156 ELEC=+4 -------------------------------- + + Density error is +0.000411996843563 + + LCAO ALGORITHM --------------- ION=+156 ELEC=+5 -------------------------------- + + Density error is +8.47146388059e-05 + + LCAO ALGORITHM --------------- ION=+156 ELEC=+6 -------------------------------- + + Density error is +1.18703087698e-05 + + LCAO ALGORITHM --------------- ION=+156 ELEC=+7 -------------------------------- + + Density error is +1.19064217555e-06 + + LCAO ALGORITHM --------------- ION=+156 ELEC=+8 -------------------------------- + + Density error is +4.05170608566e-07 + + LCAO ALGORITHM --------------- ION=+156 ELEC=+9 -------------------------------- + + Density error is +7.06533109744e-08 + + charge density convergence is achieved + final etot is -219.756514971 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.37322023 -0.10921618 -0.067335952 + H2 -0.46336483 +0.053643458 -0.20064702 + H3 -0.5336235 +0.41622966 -0.58120497 + H4 +0.17241814 +0.26355485 +0.17730415 + C1 +0.45134997 -0.62421179 +0.67188379 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.549711 +0.225902 -0.647416 + +0.225902 +0.208606 +0.752747 + -0.647416 +0.752747 -0.617239 + TOTAL-PRESSURE: -0.652781 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0699778 -8.0759001 +0.0059222809 +311.68435 -0.48065042 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.48065042 Kbar +Virial Term is -0.65278148 Kbar +Kenetic Term is +0.17213106 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.2792577 +0.1802698 -0.61802643 ++0.1802698 +0.40190612 +0.74713376 +-0.61802643 +0.74713376 -0.56459972 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 156 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1571.96 (SEC) + + + LCAO ALGORITHM --------------- ION=+157 ELEC=+1 -------------------------------- + + Density error is +0.011739731189 + + LCAO ALGORITHM --------------- ION=+157 ELEC=+2 -------------------------------- + + Density error is +0.00614490218041 + + LCAO ALGORITHM --------------- ION=+157 ELEC=+3 -------------------------------- + + Density error is +0.00154548182473 + + LCAO ALGORITHM --------------- ION=+157 ELEC=+4 -------------------------------- + + Density error is +0.000335420994503 + + LCAO ALGORITHM --------------- ION=+157 ELEC=+5 -------------------------------- + + Density error is +6.99180401342e-05 + + LCAO ALGORITHM --------------- ION=+157 ELEC=+6 -------------------------------- + + Density error is +1.0063749642e-05 + + LCAO ALGORITHM --------------- ION=+157 ELEC=+7 -------------------------------- + + Density error is +1.02421595679e-06 + + LCAO ALGORITHM --------------- ION=+157 ELEC=+8 -------------------------------- + + Density error is +2.96200727395e-07 + + LCAO ALGORITHM --------------- ION=+157 ELEC=+9 -------------------------------- + + Density error is +5.75002256553e-08 + + charge density convergence is achieved + final etot is -219.717454913 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.61493191 +0.025715817 +0.11494868 + H2 -0.70769838 -0.026333735 -0.065779923 + H3 -0.75955669 +0.60091456 -0.87115575 + H4 -0.077473226 +0.74185416 +0.37814952 + C1 +0.92979639 -1.3421508 +0.44383747 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.182333 -0.292508 -1.020567 + -0.292508 +0.629114 +1.121096 + -1.020567 +1.121096 -1.286216 + TOTAL-PRESSURE: -0.946478 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.069969 -8.0744646 +0.0044956368 +236.60135 -0.81581275 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.81581275 Kbar +Virial Term is -0.94647841 Kbar +Kenetic Term is +0.13066566 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.9930433 -0.33220614 -1.0303121 +-0.33220614 +0.77912582 +1.104308 +-1.0303121 +1.104308 -1.2335208 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 157 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1582.45 (SEC) + + + LCAO ALGORITHM --------------- ION=+158 ELEC=+1 -------------------------------- + + Density error is +0.00841032642245 + + LCAO ALGORITHM --------------- ION=+158 ELEC=+2 -------------------------------- + + Density error is +0.00479484373317 + + LCAO ALGORITHM --------------- ION=+158 ELEC=+3 -------------------------------- + + Density error is +0.000544368791894 + + LCAO ALGORITHM --------------- ION=+158 ELEC=+4 -------------------------------- + + Density error is +0.000175042947432 + + LCAO ALGORITHM --------------- ION=+158 ELEC=+5 -------------------------------- + + Density error is +4.11365643033e-05 + + LCAO ALGORITHM --------------- ION=+158 ELEC=+6 -------------------------------- + + Density error is +6.4638418734e-06 + + LCAO ALGORITHM --------------- ION=+158 ELEC=+7 -------------------------------- + + Density error is +5.112599741e-07 + + LCAO ALGORITHM --------------- ION=+158 ELEC=+8 -------------------------------- + + Density error is +8.93941639366e-08 + + charge density convergence is achieved + final etot is -219.694570553 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.72742026 +0.10584458 +0.23377344 + H2 -0.79570423 -0.094325811 +0.011499349 + H3 -0.86750082 +0.64781312 -0.89735618 + H4 -0.23056523 +0.95856139 +0.50840141 + C1 +1.16635 -1.6178933 +0.14368199 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.420607 -0.606003 -1.208413 + -0.606003 +0.803632 +1.226983 + -1.208413 +1.226983 -1.457914 + TOTAL-PRESSURE: -1.024963 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0699767 -8.0736237 +0.0036469738 +191.93697 -0.91896367 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.91896367 Kbar +Virial Term is -1.0249629 Kbar +Kenetic Term is +0.10599927 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-2.2792235 -0.65463213 -1.2391559 +-0.65463213 +0.91336466 +1.1858066 +-1.2391559 +1.1858066 -1.3910322 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 158 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1591.97 (SEC) + + + LCAO ALGORITHM --------------- ION=+159 ELEC=+1 -------------------------------- + + Density error is +0.00806808376204 + + LCAO ALGORITHM --------------- ION=+159 ELEC=+2 -------------------------------- + + Density error is +0.00459189821828 + + LCAO ALGORITHM --------------- ION=+159 ELEC=+3 -------------------------------- + + Density error is +0.000521687784226 + + LCAO ALGORITHM --------------- ION=+159 ELEC=+4 -------------------------------- + + Density error is +0.000143856967359 + + LCAO ALGORITHM --------------- ION=+159 ELEC=+5 -------------------------------- + + Density error is +3.36918190773e-05 + + LCAO ALGORITHM --------------- ION=+159 ELEC=+6 -------------------------------- + + Density error is +4.9372021e-06 + + LCAO ALGORITHM --------------- ION=+159 ELEC=+7 -------------------------------- + + Density error is +4.8582909183e-07 + + LCAO ALGORITHM --------------- ION=+159 ELEC=+8 -------------------------------- + + Density error is +9.16848275061e-08 + + charge density convergence is achieved + final etot is -219.709339087 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.68979369 +0.10980433 +0.27289753 + H2 -0.71728736 -0.13450646 +0.0151745 + H3 -0.83047263 +0.5488176 -0.65814834 + H4 -0.21087879 +0.78824713 +0.54705902 + C1 +1.0688451 -1.3123626 -0.17698272 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.245220 -0.588949 -1.157285 + -0.588949 +0.609177 +1.052534 + -1.157285 +1.052534 -1.103580 + TOTAL-PRESSURE: -0.913208 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0700785 -8.0741664 +0.0040878593 +215.14038 -0.79439426 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.79439426 Kbar +Virial Term is -0.91320787 Kbar +Kenetic Term is +0.11881361 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-2.0940237 -0.66686267 -1.1809823 +-0.66686267 +0.7139069 +0.98604516 +-1.1809823 +0.98604516 -1.003066 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 159 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1601.54 (SEC) + + + LCAO ALGORITHM --------------- ION=+160 ELEC=+1 -------------------------------- + + Density error is +0.0111586882224 + + LCAO ALGORITHM --------------- ION=+160 ELEC=+2 -------------------------------- + + Density error is +0.00587684131315 + + LCAO ALGORITHM --------------- ION=+160 ELEC=+3 -------------------------------- + + Density error is +0.00148468486542 + + LCAO ALGORITHM --------------- ION=+160 ELEC=+4 -------------------------------- + + Density error is +0.000294766182318 + + LCAO ALGORITHM --------------- ION=+160 ELEC=+5 -------------------------------- + + Density error is +6.31093671276e-05 + + LCAO ALGORITHM --------------- ION=+160 ELEC=+6 -------------------------------- + + Density error is +8.3906054432e-06 + + LCAO ALGORITHM --------------- ION=+160 ELEC=+7 -------------------------------- + + Density error is +9.08749134985e-07 + + LCAO ALGORITHM --------------- ION=+160 ELEC=+8 -------------------------------- + + Density error is +2.52530868435e-07 + + LCAO ALGORITHM --------------- ION=+160 ELEC=+9 -------------------------------- + + Density error is +6.32242175861e-08 + + charge density convergence is achieved + final etot is -219.743226483 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.50894329 +0.03280651 +0.23170886 + H2 -0.49641415 -0.13769944 -0.049978941 + H3 -0.63466307 +0.30993347 -0.17135495 + H4 -0.049151268 +0.31678497 +0.50709917 + C1 +0.6712852 -0.52182551 -0.51747413 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.685551 -0.282199 -0.861501 + -0.282199 +0.167966 +0.641870 + -0.861501 +0.641870 -0.273950 + TOTAL-PRESSURE: -0.597178 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0702395 -8.0754117 +0.0051722307 +272.20988 -0.44684748 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.44684748 Kbar +Virial Term is -0.59717834 Kbar +Kenetic Term is +0.15033086 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.4857148 -0.39440438 -0.85837849 +-0.39440438 +0.28690216 +0.56300341 +-0.85837849 +0.56300341 -0.14172984 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 160 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1612.02 (SEC) + + + LCAO ALGORITHM --------------- ION=+161 ELEC=+1 -------------------------------- + + Density error is +0.0135434999373 + + LCAO ALGORITHM --------------- ION=+161 ELEC=+2 -------------------------------- + + Density error is +0.00687561115719 + + LCAO ALGORITHM --------------- ION=+161 ELEC=+3 -------------------------------- + + Density error is +0.00208131593161 + + LCAO ALGORITHM --------------- ION=+161 ELEC=+4 -------------------------------- + + Density error is +0.000377339636011 + + LCAO ALGORITHM --------------- ION=+161 ELEC=+5 -------------------------------- + + Density error is +7.97558783657e-05 + + LCAO ALGORITHM --------------- ION=+161 ELEC=+6 -------------------------------- + + Density error is +1.02198713778e-05 + + LCAO ALGORITHM --------------- ION=+161 ELEC=+7 -------------------------------- + + Density error is +1.01574738915e-06 + + LCAO ALGORITHM --------------- ION=+161 ELEC=+8 -------------------------------- + + Density error is +3.67751265111e-07 + + LCAO ALGORITHM --------------- ION=+161 ELEC=+9 -------------------------------- + + Density error is +5.66478557552e-08 + + charge density convergence is achieved + final etot is -219.758308383 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.21879744 -0.11196888 +0.12619933 + H2 -0.18606448 -0.10543843 -0.15791191 + H3 -0.30225549 -0.026527305 +0.48179735 + H4 +0.14992932 -0.23714689 +0.42065866 + C1 +0.11959322 +0.4810815 -0.87074343 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.833188 +0.157785 -0.382050 + +0.157785 -0.265883 +0.105807 + -0.382050 +0.105807 +0.847663 + TOTAL-PRESSURE: -0.083803 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0703501 -8.075966 +0.0056159104 +295.56035 +0.079423863 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.079423863 Kbar +Virial Term is -0.083802541 Kbar +Kenetic Term is +0.1632264 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.59361823 +0.028337652 -0.3508537 ++0.028337652 -0.14976087 +0.032320355 +-0.3508537 +0.032320355 +0.98165068 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 161 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1623.01 (SEC) + + + LCAO ALGORITHM --------------- ION=+162 ELEC=+1 -------------------------------- + + Density error is +0.0133427987684 + + LCAO ALGORITHM --------------- ION=+162 ELEC=+2 -------------------------------- + + Density error is +0.00675210917762 + + LCAO ALGORITHM --------------- ION=+162 ELEC=+3 -------------------------------- + + Density error is +0.00214974402304 + + LCAO ALGORITHM --------------- ION=+162 ELEC=+4 -------------------------------- + + Density error is +0.000351481153735 + + LCAO ALGORITHM --------------- ION=+162 ELEC=+5 -------------------------------- + + Density error is +7.25001816779e-05 + + LCAO ALGORITHM --------------- ION=+162 ELEC=+6 -------------------------------- + + Density error is +9.75063336106e-06 + + LCAO ALGORITHM --------------- ION=+162 ELEC=+7 -------------------------------- + + Density error is +9.59901098665e-07 + + LCAO ALGORITHM --------------- ION=+162 ELEC=+8 -------------------------------- + + Density error is +3.83565894367e-07 + + LCAO ALGORITHM --------------- ION=+162 ELEC=+9 -------------------------------- + + Density error is +2.87380426351e-08 + + charge density convergence is achieved + final etot is -219.741828993 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.11453207 -0.28538439 -0.0053746467 + H2 +0.13673115 -0.053787722 -0.2608997 + H3 +0.071079616 -0.35163276 +1.0917812 + H4 +0.29020663 -0.68090953 +0.31825882 + C1 -0.38348532 +1.3717144 -1.1437657 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.109972 +0.574523 +0.128619 + +0.574523 -0.526917 -0.378150 + +0.128619 -0.378150 +1.883619 + TOTAL-PRESSURE: +0.488891 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0703543 -8.0753604 +0.0050060879 +263.46594 +0.63439335 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.63439335 Kbar +Virial Term is +0.48889143 Kbar +Kenetic Term is +0.14550192 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.34355892 +0.45021611 +0.17639134 ++0.45021611 -0.43399545 -0.4397539 ++0.17639134 -0.4397539 +1.9936166 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 162 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1634.03 (SEC) + + + LCAO ALGORITHM --------------- ION=+163 ELEC=+1 -------------------------------- + + Density error is +0.0106281071131 + + LCAO ALGORITHM --------------- ION=+163 ELEC=+2 -------------------------------- + + Density error is +0.00566689520263 + + LCAO ALGORITHM --------------- ION=+163 ELEC=+3 -------------------------------- + + Density error is +0.00144189115604 + + LCAO ALGORITHM --------------- ION=+163 ELEC=+4 -------------------------------- + + Density error is +0.000225392726973 + + LCAO ALGORITHM --------------- ION=+163 ELEC=+5 -------------------------------- + + Density error is +4.69861927667e-05 + + LCAO ALGORITHM --------------- ION=+163 ELEC=+6 -------------------------------- + + Density error is +6.94787018833e-06 + + LCAO ALGORITHM --------------- ION=+163 ELEC=+7 -------------------------------- + + Density error is +6.63594838199e-07 + + LCAO ALGORITHM --------------- ION=+163 ELEC=+8 -------------------------------- + + Density error is +2.50342283325e-07 + + LCAO ALGORITHM --------------- ION=+163 ELEC=+9 -------------------------------- + + Density error is +1.58778302532e-08 + + charge density convergence is achieved + final etot is -219.722332257 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.39841556 -0.41950315 -0.10352807 + H2 +0.38790228 -0.010716765 -0.29993797 + H3 +0.32568238 -0.51136821 +1.3540618 + H4 +0.32180704 -0.91415375 +0.22174864 + C1 -0.63697615 +1.8557419 -1.1723444 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.867388 +0.862366 +0.454810 + +0.862366 -0.621141 -0.614844 + +0.454810 -0.614844 +2.339852 + TOTAL-PRESSURE: +0.862033 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0703385 -8.0746439 +0.0043053367 +226.58602 +0.98716736 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.98716736 Kbar +Virial Term is +0.86203278 Kbar +Kenetic Term is +0.12513459 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.0522758 +0.75239878 +0.51315797 ++0.75239878 -0.53589981 -0.68223255 ++0.51315797 -0.68223255 +2.4451261 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 163 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1644.7 (SEC) + + + LCAO ALGORITHM --------------- ION=+164 ELEC=+1 -------------------------------- + + Density error is +0.00899336488397 + + LCAO ALGORITHM --------------- ION=+164 ELEC=+2 -------------------------------- + + Density error is +0.00524665686865 + + LCAO ALGORITHM --------------- ION=+164 ELEC=+3 -------------------------------- + + Density error is +0.000347327922433 + + LCAO ALGORITHM --------------- ION=+164 ELEC=+4 -------------------------------- + + Density error is +0.000105755230367 + + LCAO ALGORITHM --------------- ION=+164 ELEC=+5 -------------------------------- + + Density error is +3.38065310233e-05 + + LCAO ALGORITHM --------------- ION=+164 ELEC=+6 -------------------------------- + + Density error is +4.77804050599e-06 + + LCAO ALGORITHM --------------- ION=+164 ELEC=+7 -------------------------------- + + Density error is +4.07047857381e-07 + + LCAO ALGORITHM --------------- ION=+164 ELEC=+8 -------------------------------- + + Density error is +9.84622737123e-08 + + charge density convergence is achieved + final etot is -219.731056344 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.54602549 -0.438383 -0.10954905 + H2 +0.50708315 -0.0031397757 -0.23066806 + H3 +0.35091255 -0.4210611 +1.0918037 + H4 +0.23200323 -0.90753837 +0.14781896 + C1 -0.54397344 +1.7701223 -0.89940552 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.238184 +0.937658 +0.450404 + +0.937658 -0.630378 -0.513775 + +0.450404 -0.513775 +1.906731 + TOTAL-PRESSURE: +0.838179 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0704261 -8.0749645 +0.0045383694 +238.85033 +0.97008634 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.97008634 Kbar +Virial Term is +0.83817866 Kbar +Kenetic Term is +0.13190768 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.3634793 +0.84048499 +0.52254526 ++0.84048499 -0.50727856 -0.61514604 ++0.52254526 -0.61514604 +2.0540583 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 164 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1654.15 (SEC) + + + LCAO ALGORITHM --------------- ION=+165 ELEC=+1 -------------------------------- + + Density error is +0.0115993086546 + + LCAO ALGORITHM --------------- ION=+165 ELEC=+2 -------------------------------- + + Density error is +0.00623997523739 + + LCAO ALGORITHM --------------- ION=+165 ELEC=+3 -------------------------------- + + Density error is +0.00156465456766 + + LCAO ALGORITHM --------------- ION=+165 ELEC=+4 -------------------------------- + + Density error is +0.000299762048285 + + LCAO ALGORITHM --------------- ION=+165 ELEC=+5 -------------------------------- + + Density error is +6.17094569992e-05 + + LCAO ALGORITHM --------------- ION=+165 ELEC=+6 -------------------------------- + + Density error is +8.59836743262e-06 + + LCAO ALGORITHM --------------- ION=+165 ELEC=+7 -------------------------------- + + Density error is +7.8242100675e-07 + + LCAO ALGORITHM --------------- ION=+165 ELEC=+8 -------------------------------- + + Density error is +2.38901780743e-07 + + LCAO ALGORITHM --------------- ION=+165 ELEC=+9 -------------------------------- + + Density error is +2.91702432246e-08 + + charge density convergence is achieved + final etot is -219.757568934 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.52442801 -0.30387144 -0.0038342482 + H2 +0.48394093 -0.040257272 -0.050444103 + H3 +0.18946013 -0.15206128 +0.44130047 + H4 +0.030453731 -0.67426117 +0.11065381 + C1 -0.17942678 +1.1704512 -0.49767594 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.226764 +0.731837 +0.158266 + +0.731837 -0.592683 -0.161477 + +0.158266 -0.161477 +0.721755 + TOTAL-PRESSURE: +0.451946 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0705802 -8.0759388 +0.0053585878 +282.01769 +0.60769288 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.60769288 Kbar +Virial Term is +0.45194556 Kbar +Kenetic Term is +0.15574732 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.3064812 +0.65177516 +0.23800111 ++0.65177516 -0.40328139 -0.30369914 ++0.23800111 -0.30369914 +0.91987887 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 165 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1664.78 (SEC) + + + LCAO ALGORITHM --------------- ION=+166 ELEC=+1 -------------------------------- + + Density error is +0.0136677823008 + + LCAO ALGORITHM --------------- ION=+166 ELEC=+2 -------------------------------- + + Density error is +0.00687889561073 + + LCAO ALGORITHM --------------- ION=+166 ELEC=+3 -------------------------------- + + Density error is +0.00214635106347 + + LCAO ALGORITHM --------------- ION=+166 ELEC=+4 -------------------------------- + + Density error is +0.000375468994768 + + LCAO ALGORITHM --------------- ION=+166 ELEC=+5 -------------------------------- + + Density error is +7.77931936125e-05 + + LCAO ALGORITHM --------------- ION=+166 ELEC=+6 -------------------------------- + + Density error is +1.00894136242e-05 + + LCAO ALGORITHM --------------- ION=+166 ELEC=+7 -------------------------------- + + Density error is +9.37942399557e-07 + + LCAO ALGORITHM --------------- ION=+166 ELEC=+8 -------------------------------- + + Density error is +3.69538186375e-07 + + LCAO ALGORITHM --------------- ION=+166 ELEC=+9 -------------------------------- + + Density error is +4.85347460103e-08 + + charge density convergence is achieved + final etot is -219.767217891 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.37439885 -0.048797307 +0.17494751 + H2 +0.35810021 -0.1070964 +0.19672662 + H3 -0.022286766 +0.14429934 -0.28519512 + H4 -0.24914093 -0.27348337 +0.11549841 + C1 +0.28772634 +0.28507773 -0.20197741 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +1.000820 +0.260970 -0.244324 + +0.260970 -0.503703 +0.265247 + -0.244324 +0.265247 -0.744259 + TOTAL-PRESSURE: -0.082381 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0706824 -8.0762934 +0.0056110315 +295.30357 +0.080703619 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.080703619 Kbar +Virial Term is -0.082380979 Kbar +Kenetic Term is +0.1630846 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.0528698 +0.21227758 -0.18039274 ++0.21227758 -0.2709406 +0.10305798 +-0.18039274 +0.10305798 -0.53981834 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 166 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1675.39 (SEC) + + + LCAO ALGORITHM --------------- ION=+167 ELEC=+1 -------------------------------- + + Density error is +0.0133217264209 + + LCAO ALGORITHM --------------- ION=+167 ELEC=+2 -------------------------------- + + Density error is +0.00657307517434 + + LCAO ALGORITHM --------------- ION=+167 ELEC=+3 -------------------------------- + + Density error is +0.00206456269046 + + LCAO ALGORITHM --------------- ION=+167 ELEC=+4 -------------------------------- + + Density error is +0.000359047675199 + + LCAO ALGORITHM --------------- ION=+167 ELEC=+5 -------------------------------- + + Density error is +7.55111870081e-05 + + LCAO ALGORITHM --------------- ION=+167 ELEC=+6 -------------------------------- + + Density error is +9.61869037673e-06 + + LCAO ALGORITHM --------------- ION=+167 ELEC=+7 -------------------------------- + + Density error is +9.12337164979e-07 + + LCAO ALGORITHM --------------- ION=+167 ELEC=+8 -------------------------------- + + Density error is +3.94210006305e-07 + + LCAO ALGORITHM --------------- ION=+167 ELEC=+9 -------------------------------- + + Density error is +5.51658163799e-08 + + charge density convergence is achieved + final etot is -219.747894504 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.17806581 +0.24056099 +0.35456001 + H2 +0.19324221 -0.17401924 +0.44208684 + H3 -0.17573029 +0.35797025 -0.84695363 + H4 -0.53411385 +0.16742345 +0.14350384 + C1 +0.69466775 -0.59193545 -0.093197063 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.738233 -0.324339 -0.580329 + -0.324339 -0.399103 +0.612328 + -0.580329 +0.612328 -2.011594 + TOTAL-PRESSURE: -0.557488 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0706959 -8.0755833 +0.0048874034 +257.21967 -0.41543595 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.41543595 Kbar +Virial Term is -0.5574883 Kbar +Kenetic Term is +0.14205235 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.77874102 -0.33126236 -0.55767836 +-0.33126236 -0.18099256 +0.45632173 +-0.55767836 +0.45632173 -1.8440563 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 167 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1685.87 (SEC) + + + LCAO ALGORITHM --------------- ION=+168 ELEC=+1 -------------------------------- + + Density error is +0.0108773063558 + + LCAO ALGORITHM --------------- ION=+168 ELEC=+2 -------------------------------- + + Density error is +0.00551160849506 + + LCAO ALGORITHM --------------- ION=+168 ELEC=+3 -------------------------------- + + Density error is +0.00154631937409 + + LCAO ALGORITHM --------------- ION=+168 ELEC=+4 -------------------------------- + + Density error is +0.000262682405096 + + LCAO ALGORITHM --------------- ION=+168 ELEC=+5 -------------------------------- + + Density error is +5.60640241229e-05 + + LCAO ALGORITHM --------------- ION=+168 ELEC=+6 -------------------------------- + + Density error is +8.20817775793e-06 + + LCAO ALGORITHM --------------- ION=+168 ELEC=+7 -------------------------------- + + Density error is +7.65523887233e-07 + + LCAO ALGORITHM --------------- ION=+168 ELEC=+8 -------------------------------- + + Density error is +3.09655968711e-07 + + LCAO ALGORITHM --------------- ION=+168 ELEC=+9 -------------------------------- + + Density error is +4.56221064972e-08 + + charge density convergence is achieved + final etot is -219.722060257 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.010066468 +0.47354137 +0.4709586 + H2 +0.048093764 -0.21250382 +0.6209877 + H3 -0.22564844 +0.44900311 -1.1442552 + H4 -0.71329605 +0.46789667 +0.14326382 + C1 +0.9009172 -1.1779373 -0.090954909 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.525880 -0.790781 -0.729352 + -0.790781 -0.375321 +0.768267 + -0.729352 +0.768267 -2.781646 + TOTAL-PRESSURE: -0.877029 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.07068 -8.0746339 +0.003953864 +208.08833 -0.76210997 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.76210997 Kbar +Virial Term is -0.87702901 Kbar +Kenetic Term is +0.11491904 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.57595302 -0.76258608 -0.76053865 +-0.76258608 -0.21621635 +0.63247712 +-0.76053865 +0.63247712 -2.6460666 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 168 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1696.2 (SEC) + + + LCAO ALGORITHM --------------- ION=+169 ELEC=+1 -------------------------------- + + Density error is +0.00839438829044 + + LCAO ALGORITHM --------------- ION=+169 ELEC=+2 -------------------------------- + + Density error is +0.00471651305417 + + LCAO ALGORITHM --------------- ION=+169 ELEC=+3 -------------------------------- + + Density error is +0.000670960278493 + + LCAO ALGORITHM --------------- ION=+169 ELEC=+4 -------------------------------- + + Density error is +0.000173697170454 + + LCAO ALGORITHM --------------- ION=+169 ELEC=+5 -------------------------------- + + Density error is +3.95847194913e-05 + + LCAO ALGORITHM --------------- ION=+169 ELEC=+6 -------------------------------- + + Density error is +7.71187903286e-06 + + LCAO ALGORITHM --------------- ION=+169 ELEC=+7 -------------------------------- + + Density error is +3.01456290281e-07 + + LCAO ALGORITHM --------------- ION=+169 ELEC=+8 -------------------------------- + + Density error is +1.00538116818e-07 + + LCAO ALGORITHM --------------- ION=+169 ELEC=+9 -------------------------------- + + Density error is +2.13432784038e-08 + + charge density convergence is achieved + final etot is -219.719296446 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.085664536 +0.58913136 +0.48967922 + H2 -0.038277067 -0.20452628 +0.6892577 + H3 -0.16323934 +0.41655893 -1.159287 + H4 -0.68882017 +0.49341438 +0.056513966 + C1 +0.80467205 -1.2945784 -0.076163864 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.373663 -0.947900 -0.623595 + -0.947900 -0.486656 +0.661307 + -0.623595 +0.661307 -2.939436 + TOTAL-PRESSURE: -1.017476 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0707214 -8.0745323 +0.0038109386 +200.56629 -0.90671137 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.90671137 Kbar +Virial Term is -1.0174763 Kbar +Kenetic Term is +0.11076491 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.45709009 -0.90419106 -0.70497504 +-0.90419106 -0.38692266 +0.54678159 +-0.70497504 +0.54678159 -2.7903015 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 169 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1706.37 (SEC) + + + LCAO ALGORITHM --------------- ION=+170 ELEC=+1 -------------------------------- + + Density error is +0.00935095403419 + + LCAO ALGORITHM --------------- ION=+170 ELEC=+2 -------------------------------- + + Density error is +0.00525164698278 + + LCAO ALGORITHM --------------- ION=+170 ELEC=+3 -------------------------------- + + Density error is +0.000673491384704 + + LCAO ALGORITHM --------------- ION=+170 ELEC=+4 -------------------------------- + + Density error is +0.000215913122798 + + LCAO ALGORITHM --------------- ION=+170 ELEC=+5 -------------------------------- + + Density error is +5.22279969054e-05 + + LCAO ALGORITHM --------------- ION=+170 ELEC=+6 -------------------------------- + + Density error is +8.61315078252e-06 + + LCAO ALGORITHM --------------- ION=+170 ELEC=+7 -------------------------------- + + Density error is +6.67298649359e-07 + + LCAO ALGORITHM --------------- ION=+170 ELEC=+8 -------------------------------- + + Density error is +1.138038727e-07 + + LCAO ALGORITHM --------------- ION=+170 ELEC=+9 -------------------------------- + + Density error is +8.61123100772e-09 + + charge density convergence is achieved + final etot is -219.742915561 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.093423078 +0.56192216 +0.40444761 + H2 -0.048894699 -0.14373894 +0.62697544 + H3 +0.0087461923 +0.27249882 -0.90168309 + H4 -0.4525935 +0.26447237 -0.12829294 + C1 +0.39931892 -0.95515441 -0.0014470241 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.288239 -0.757005 -0.254830 + -0.757005 -0.638839 +0.294207 + -0.254830 +0.294207 -2.486366 + TOTAL-PRESSURE: -0.945656 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0708378 -8.0754003 +0.0045624757 +240.11902 -0.81304724 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.81304724 Kbar +Virial Term is -0.94565557 Kbar +Kenetic Term is +0.13260833 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.41401337 -0.71099053 -0.37030999 +-0.71099053 -0.56990777 +0.195364 +-0.37030999 +0.195364 -2.2832473 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 170 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1716.54 (SEC) + + + LCAO ALGORITHM --------------- ION=+171 ELEC=+1 -------------------------------- + + Density error is +0.0119704685673 + + LCAO ALGORITHM --------------- ION=+171 ELEC=+2 -------------------------------- + + Density error is +0.00621732035356 + + LCAO ALGORITHM --------------- ION=+171 ELEC=+3 -------------------------------- + + Density error is +0.00152545583253 + + LCAO ALGORITHM --------------- ION=+171 ELEC=+4 -------------------------------- + + Density error is +0.000352990436881 + + LCAO ALGORITHM --------------- ION=+171 ELEC=+5 -------------------------------- + + Density error is +7.32474931174e-05 + + LCAO ALGORITHM --------------- ION=+171 ELEC=+6 -------------------------------- + + Density error is +1.00269519305e-05 + + LCAO ALGORITHM --------------- ION=+171 ELEC=+7 -------------------------------- + + Density error is +9.35962080708e-07 + + LCAO ALGORITHM --------------- ION=+171 ELEC=+8 -------------------------------- + + Density error is +2.99823175337e-07 + + LCAO ALGORITHM --------------- ION=+171 ELEC=+9 -------------------------------- + + Density error is +3.7663572386e-08 + + charge density convergence is achieved + final etot is -219.767209305 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.018817539 +0.39712562 +0.23009852 + H2 +0.011370918 -0.034934759 +0.44003636 + H3 +0.27578811 +0.039787955 -0.40860058 + H4 -0.095863388 -0.066478812 -0.35737096 + C1 -0.21011318 -0.3355 +0.095836657 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.302799 -0.330435 +0.309301 + -0.330435 -0.645933 -0.234212 + +0.309301 -0.234212 -1.516490 + TOTAL-PRESSURE: -0.619874 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.070963 -8.0762931 +0.0053300531 +280.51593 -0.46495651 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.46495651 Kbar +Virial Term is -0.61987447 Kbar +Kenetic Term is +0.15491796 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.45408616 -0.27789913 +0.18003054 +-0.27789913 -0.5826298 -0.32043542 ++0.18003054 -0.32043542 -1.2663259 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 171 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1726.68 (SEC) + + + LCAO ALGORITHM --------------- ION=+172 ELEC=+1 -------------------------------- + + Density error is +0.0133740035095 + + LCAO ALGORITHM --------------- ION=+172 ELEC=+2 -------------------------------- + + Density error is +0.00663537066268 + + LCAO ALGORITHM --------------- ION=+172 ELEC=+3 -------------------------------- + + Density error is +0.00212547528439 + + LCAO ALGORITHM --------------- ION=+172 ELEC=+4 -------------------------------- + + Density error is +0.000383739694395 + + LCAO ALGORITHM --------------- ION=+172 ELEC=+5 -------------------------------- + + Density error is +7.792626468e-05 + + LCAO ALGORITHM --------------- ION=+172 ELEC=+6 -------------------------------- + + Density error is +1.03269076314e-05 + + LCAO ALGORITHM --------------- ION=+172 ELEC=+7 -------------------------------- + + Density error is +1.04262766388e-06 + + LCAO ALGORITHM --------------- ION=+172 ELEC=+8 -------------------------------- + + Density error is +3.9809106714e-07 + + LCAO ALGORITHM --------------- ION=+172 ELEC=+9 -------------------------------- + + Density error is +2.93720898098e-08 + + charge density convergence is achieved + final etot is -219.766711939 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.11052083 +0.13056573 -0.00015154055 + H2 +0.11407142 +0.10358692 +0.16501989 + H3 +0.58680837 -0.22891032 +0.20807192 + H4 +0.26032984 -0.34007245 -0.55261436 + C1 -0.8506888 +0.33483012 +0.17967409 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.423081 +0.162665 +0.924998 + +0.162665 -0.398956 -0.755612 + +0.924998 -0.755612 -0.266909 + TOTAL-PRESSURE: -0.080928 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0710206 -8.0762748 +0.0052541687 +276.52221 +0.071784412 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.071784412 Kbar +Virial Term is -0.080927972 Kbar +Kenetic Term is +0.15271238 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.57278218 +0.23099985 +0.79873043 ++0.23099985 -0.33055831 -0.82349588 ++0.79873043 -0.82349588 -0.026870636 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 172 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1736.77 (SEC) + + + LCAO ALGORITHM --------------- ION=+173 ELEC=+1 -------------------------------- + + Density error is +0.0124449846712 + + LCAO ALGORITHM --------------- ION=+173 ELEC=+2 -------------------------------- + + Density error is +0.00617994022705 + + LCAO ALGORITHM --------------- ION=+173 ELEC=+3 -------------------------------- + + Density error is +0.00214743778564 + + LCAO ALGORITHM --------------- ION=+173 ELEC=+4 -------------------------------- + + Density error is +0.000317146836332 + + LCAO ALGORITHM --------------- ION=+173 ELEC=+5 -------------------------------- + + Density error is +6.28235464017e-05 + + LCAO ALGORITHM --------------- ION=+173 ELEC=+6 -------------------------------- + + Density error is +8.90007723031e-06 + + LCAO ALGORITHM --------------- ION=+173 ELEC=+7 -------------------------------- + + Density error is +9.42782590998e-07 + + LCAO ALGORITHM --------------- ION=+173 ELEC=+8 -------------------------------- + + Density error is +3.41758700376e-07 + + LCAO ALGORITHM --------------- ION=+173 ELEC=+9 -------------------------------- + + Density error is +2.22738843857e-08 + + charge density convergence is achieved + final etot is -219.745127237 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.24075642 -0.16716381 -0.2359905 + H2 +0.20737398 +0.23737431 -0.12860246 + H3 +0.82749352 -0.43730089 +0.72694095 + H4 +0.52601109 -0.46681409 -0.65667795 + C1 -1.3201222 +0.83390449 +0.29432997 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.557152 +0.576299 +1.389472 + +0.576299 +0.040053 -1.078031 + +1.389472 -1.078031 +0.859415 + TOTAL-PRESSURE: +0.485540 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0710054 -8.0754816 +0.004476228 +235.57988 +0.61564163 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.61564163 Kbar +Virial Term is +0.48554009 Kbar +Kenetic Term is +0.13010154 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.69838536 +0.65495674 +1.2813122 ++0.65495674 +0.12158557 -1.1196851 ++1.2813122 -1.1196851 +1.026954 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 173 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1746.9 (SEC) + + + LCAO ALGORITHM --------------- ION=+174 ELEC=+1 -------------------------------- + + Density error is +0.00993309510844 + + LCAO ALGORITHM --------------- ION=+174 ELEC=+2 -------------------------------- + + Density error is +0.0053173116972 + + LCAO ALGORITHM --------------- ION=+174 ELEC=+3 -------------------------------- + + Density error is +0.00139828745835 + + LCAO ALGORITHM --------------- ION=+174 ELEC=+4 -------------------------------- + + Density error is +0.000182396426752 + + LCAO ALGORITHM --------------- ION=+174 ELEC=+5 -------------------------------- + + Density error is +3.39275692242e-05 + + LCAO ALGORITHM --------------- ION=+174 ELEC=+6 -------------------------------- + + Density error is +5.15802724754e-06 + + LCAO ALGORITHM --------------- ION=+174 ELEC=+7 -------------------------------- + + Density error is +5.53883999898e-07 + + LCAO ALGORITHM --------------- ION=+174 ELEC=+8 -------------------------------- + + Density error is +1.84996790333e-07 + + LCAO ALGORITHM --------------- ION=+174 ELEC=+9 -------------------------------- + + Density error is +1.33956240286e-08 + + charge density convergence is achieved + final etot is -219.73187992 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.30005029 -0.3994402 -0.41988951 + H2 +0.22878165 +0.3210627 -0.35305641 + H3 +0.85147705 -0.48192273 +0.9031534 + H4 +0.65094499 -0.42015746 -0.64318242 + C1 -1.4311534 +0.98045769 +0.51297495 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.528461 +0.800508 +1.503330 + +0.800508 +0.489669 -1.053107 + +1.503330 -1.053107 +1.449385 + TOTAL-PRESSURE: +0.822505 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0710118 -8.0749948 +0.0039829675 +209.62002 +0.93826966 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.93826966 Kbar +Virial Term is +0.82250473 Kbar +Kenetic Term is +0.11576493 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.68539534 +0.86712447 +1.4301711 ++0.86712447 +0.60002669 -1.0704376 ++1.4301711 -1.0704376 +1.5293869 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 174 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1757.06 (SEC) + + + LCAO ALGORITHM --------------- ION=+175 ELEC=+1 -------------------------------- + + Density error is +0.00910338240195 + + LCAO ALGORITHM --------------- ION=+175 ELEC=+2 -------------------------------- + + Density error is +0.00530847633343 + + LCAO ALGORITHM --------------- ION=+175 ELEC=+3 -------------------------------- + + Density error is +0.000402800428897 + + LCAO ALGORITHM --------------- ION=+175 ELEC=+4 -------------------------------- + + Density error is +0.000121047379461 + + LCAO ALGORITHM --------------- ION=+175 ELEC=+5 -------------------------------- + + Density error is +3.88897274616e-05 + + LCAO ALGORITHM --------------- ION=+175 ELEC=+6 -------------------------------- + + Density error is +5.22419255362e-06 + + LCAO ALGORITHM --------------- ION=+175 ELEC=+7 -------------------------------- + + Density error is +4.58870079851e-07 + + LCAO ALGORITHM --------------- ION=+175 ELEC=+8 -------------------------------- + + Density error is +1.12211338425e-07 + + LCAO ALGORITHM --------------- ION=+175 ELEC=+9 -------------------------------- + + Density error is +1.48637210892e-08 + + charge density convergence is achieved + final etot is -219.743544739 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.23137155 -0.48101451 -0.50980835 + H2 +0.13566772 +0.31733483 -0.43999628 + H3 +0.59387856 -0.33680484 +0.66761182 + H4 +0.61079033 -0.20736502 -0.50758231 + C1 -1.1089651 +0.70784954 +0.78977512 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.205327 +0.747484 +1.190405 + +0.747484 +0.782659 -0.662226 + +1.190405 -0.662226 +1.362324 + TOTAL-PRESSURE: +0.783437 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0711098 -8.0754234 +0.0043135843 +227.02009 +0.90881098 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.90881098 Kbar +Virial Term is +0.78343668 Kbar +Kenetic Term is +0.1253743 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.40420416 +0.78252738 +1.158912 ++0.78252738 +0.9344355 -0.66500188 ++1.158912 -0.66500188 +1.3877933 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 175 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1767.12 (SEC) + + + LCAO ALGORITHM --------------- ION=+176 ELEC=+1 -------------------------------- + + Density error is +0.01122426684 + + LCAO ALGORITHM --------------- ION=+176 ELEC=+2 -------------------------------- + + Density error is +0.00604490556815 + + LCAO ALGORITHM --------------- ION=+176 ELEC=+3 -------------------------------- + + Density error is +0.0014055353026 + + LCAO ALGORITHM --------------- ION=+176 ELEC=+4 -------------------------------- + + Density error is +0.000305580217767 + + LCAO ALGORITHM --------------- ION=+176 ELEC=+5 -------------------------------- + + Density error is +6.67307183999e-05 + + LCAO ALGORITHM --------------- ION=+176 ELEC=+6 -------------------------------- + + Density error is +8.94681801968e-06 + + LCAO ALGORITHM --------------- ION=+176 ELEC=+7 -------------------------------- + + Density error is +8.34543295586e-07 + + LCAO ALGORITHM --------------- ION=+176 ELEC=+8 -------------------------------- + + Density error is +2.39135386491e-07 + + LCAO ALGORITHM --------------- ION=+176 ELEC=+9 -------------------------------- + + Density error is +3.80165490999e-08 + + charge density convergence is achieved + final etot is -219.760294971 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.033154813 -0.38716861 -0.50023343 + H2 -0.063760934 +0.22059192 -0.37972234 + H3 +0.14262111 -0.08154312 +0.19245136 + H4 +0.40670181 +0.13800247 -0.26460559 + C1 -0.45240717 +0.11011735 +0.95211 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.369351 +0.381722 +0.561638 + +0.381722 +0.861014 -0.036721 + +0.561638 -0.036721 +0.817989 + TOTAL-PRESSURE: +0.436551 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712329 -8.076039 +0.0048060658 +252.93895 +0.57623906 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.57623906 Kbar +Virial Term is +0.43655078 Kbar +Kenetic Term is +0.13968827 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.13954573 +0.38641966 +0.5556785 ++0.38641966 +1.0417447 -0.032758052 ++0.5556785 -0.032758052 +0.82651816 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 176 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1777.23 (SEC) + + + LCAO ALGORITHM --------------- ION=+177 ELEC=+1 -------------------------------- + + Density error is +0.0126102155146 + + LCAO ALGORITHM --------------- ION=+177 ELEC=+2 -------------------------------- + + Density error is +0.00636718106779 + + LCAO ALGORITHM --------------- ION=+177 ELEC=+3 -------------------------------- + + Density error is +0.00189712538784 + + LCAO ALGORITHM --------------- ION=+177 ELEC=+4 -------------------------------- + + Density error is +0.000358538323143 + + LCAO ALGORITHM --------------- ION=+177 ELEC=+5 -------------------------------- + + Density error is +7.72927393362e-05 + + LCAO ALGORITHM --------------- ION=+177 ELEC=+6 -------------------------------- + + Density error is +1.0121749463e-05 + + LCAO ALGORITHM --------------- ION=+177 ELEC=+7 -------------------------------- + + Density error is +1.01284311274e-06 + + LCAO ALGORITHM --------------- ION=+177 ELEC=+8 -------------------------------- + + Density error is +3.51410386872e-07 + + LCAO ALGORITHM --------------- ION=+177 ELEC=+9 -------------------------------- + + Density error is +6.19499919381e-08 + + charge density convergence is achieved + final etot is -219.753696701 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.23361356 -0.16798157 -0.42034499 + H2 -0.31007798 +0.063149788 -0.22449036 + H3 -0.33716278 +0.17205828 -0.27868149 + H4 +0.089130657 +0.53904489 +0.039803652 + C1 +0.32449653 -0.60627139 +0.88371319 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.011713 -0.211188 -0.160398 + -0.211188 +0.757649 +0.618224 + -0.160398 +0.618224 +0.173817 + TOTAL-PRESSURE: -0.026749 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712824 -8.0757965 +0.0045140698 +237.57146 +0.10445261 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.10445261 Kbar +Virial Term is -0.0267488 Kbar +Kenetic Term is +0.13120141 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.79768902 -0.22068729 -0.1671873 +-0.22068729 +0.92861735 +0.62249107 +-0.1671873 +0.62249107 +0.18242951 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 177 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1787.36 (SEC) + + + LCAO ALGORITHM --------------- ION=+178 ELEC=+1 -------------------------------- + + Density error is +0.011570009505 + + LCAO ALGORITHM --------------- ION=+178 ELEC=+2 -------------------------------- + + Density error is +0.0057300516428 + + LCAO ALGORITHM --------------- ION=+178 ELEC=+3 -------------------------------- + + Density error is +0.00186032425344 + + LCAO ALGORITHM --------------- ION=+178 ELEC=+4 -------------------------------- + + Density error is +0.000314304755089 + + LCAO ALGORITHM --------------- ION=+178 ELEC=+5 -------------------------------- + + Density error is +6.71860231705e-05 + + LCAO ALGORITHM --------------- ION=+178 ELEC=+6 -------------------------------- + + Density error is +8.96993215934e-06 + + LCAO ALGORITHM --------------- ION=+178 ELEC=+7 -------------------------------- + + Density error is +9.81468258538e-07 + + LCAO ALGORITHM --------------- ION=+178 ELEC=+8 -------------------------------- + + Density error is +3.10229413565e-07 + + LCAO ALGORITHM --------------- ION=+178 ELEC=+9 -------------------------------- + + Density error is +5.94141901024e-08 + + charge density convergence is achieved + final etot is -219.724586095 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.48259717 +0.087623999 -0.31175966 + H2 -0.52633466 -0.10344608 -0.052322886 + H3 -0.71329805 +0.35091849 -0.59196101 + H4 -0.21807215 +0.86252468 +0.31844891 + C1 +0.97510769 -1.1976211 +0.63759465 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.556338 -0.813248 -0.749568 + -0.813248 +0.517882 +1.105670 + -0.749568 +1.105670 -0.316620 + TOTAL-PRESSURE: -0.451692 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712507 -8.0747267 +0.0034759948 +182.9385 -0.35066255 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.35066255 Kbar +Virial Term is -0.45169232 Kbar +Kenetic Term is +0.10102977 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.3956736 -0.82702647 -0.77214531 +-0.82702647 +0.64431074 +1.1017153 +-0.77214531 +1.1017153 -0.3006248 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 178 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1797.49 (SEC) + + + LCAO ALGORITHM --------------- ION=+179 ELEC=+1 -------------------------------- + + Density error is +0.00883026311654 + + LCAO ALGORITHM --------------- ION=+179 ELEC=+2 -------------------------------- + + Density error is +0.00445104899726 + + LCAO ALGORITHM --------------- ION=+179 ELEC=+3 -------------------------------- + + Density error is +0.00149105946272 + + LCAO ALGORITHM --------------- ION=+179 ELEC=+4 -------------------------------- + + Density error is +0.000184616947807 + + LCAO ALGORITHM --------------- ION=+179 ELEC=+5 -------------------------------- + + Density error is +4.14088881091e-05 + + LCAO ALGORITHM --------------- ION=+179 ELEC=+6 -------------------------------- + + Density error is +5.78978169981e-06 + + LCAO ALGORITHM --------------- ION=+179 ELEC=+7 -------------------------------- + + Density error is +6.39372380883e-07 + + LCAO ALGORITHM --------------- ION=+179 ELEC=+8 -------------------------------- + + Density error is +1.85321286133e-07 + + LCAO ALGORITHM --------------- ION=+179 ELEC=+9 -------------------------------- + + Density error is +2.49792927795e-08 + + charge density convergence is achieved + final etot is -219.702988736 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.64495522 +0.29835884 -0.20875562 + H2 -0.654113 -0.2329254 +0.072283506 + H3 -0.91645205 +0.42741756 -0.69558148 + H4 -0.35321238 +0.95991911 +0.46932643 + C1 +1.2788222 -1.4527701 +0.36272717 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.940480 -1.171537 -1.034519 + -1.171537 +0.169782 +1.285528 + -1.034519 +1.285528 -0.552480 + TOTAL-PRESSURE: -0.774393 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712215 -8.073933 +0.0027115416 +142.70601 -0.69558178 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.69558178 Kbar +Virial Term is -0.77439272 Kbar +Kenetic Term is +0.078810942 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.8225531 -1.1973559 -1.0717543 +-1.1973559 +0.25150656 +1.2673627 +-1.0717543 +1.2673627 -0.5156988 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 179 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1807.69 (SEC) + + + LCAO ALGORITHM --------------- ION=+180 ELEC=+1 -------------------------------- + + Density error is +0.00726362851275 + + LCAO ALGORITHM --------------- ION=+180 ELEC=+2 -------------------------------- + + Density error is +0.00400506074793 + + LCAO ALGORITHM --------------- ION=+180 ELEC=+3 -------------------------------- + + Density error is +0.000736630804082 + + LCAO ALGORITHM --------------- ION=+180 ELEC=+4 -------------------------------- + + Density error is +0.00013213120893 + + LCAO ALGORITHM --------------- ION=+180 ELEC=+5 -------------------------------- + + Density error is +2.96226008946e-05 + + LCAO ALGORITHM --------------- ION=+180 ELEC=+6 -------------------------------- + + Density error is +4.97206044125e-06 + + LCAO ALGORITHM --------------- ION=+180 ELEC=+7 -------------------------------- + + Density error is +3.56092895249e-07 + + LCAO ALGORITHM --------------- ION=+180 ELEC=+8 -------------------------------- + + Density error is +1.15336337175e-07 + + LCAO ALGORITHM --------------- ION=+180 ELEC=+9 -------------------------------- + + Density error is +2.04225105332e-08 + + charge density convergence is achieved + final etot is -219.713249421 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.68565685 +0.4114557 -0.1326719 + H2 -0.66789484 -0.29656437 +0.11505073 + H3 -0.91542886 +0.39730932 -0.58640378 + H4 -0.23202305 +0.76839782 +0.44357757 + C1 +1.1296899 -1.2805985 +0.16044738 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.129064 -1.147442 -0.938225 + -1.147442 -0.227715 +1.115302 + -0.938225 +1.115302 -0.508865 + TOTAL-PRESSURE: -0.955215 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0712705 -8.0743101 +0.0030395673 +159.96971 -0.86686976 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.86686976 Kbar +Virial Term is -0.95521477 Kbar +Kenetic Term is +0.088345007 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-2.00293 -1.1978687 -0.97996077 +-1.1978687 -0.16218873 +1.0828526 +-0.97996077 +1.0828526 -0.43549057 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 180 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1817.73 (SEC) + + + LCAO ALGORITHM --------------- ION=+181 ELEC=+1 -------------------------------- + + Density error is +0.00920384207099 + + LCAO ALGORITHM --------------- ION=+181 ELEC=+2 -------------------------------- + + Density error is +0.00517066020239 + + LCAO ALGORITHM --------------- ION=+181 ELEC=+3 -------------------------------- + + Density error is +0.000645826745003 + + LCAO ALGORITHM --------------- ION=+181 ELEC=+4 -------------------------------- + + Density error is +0.000199186453275 + + LCAO ALGORITHM --------------- ION=+181 ELEC=+5 -------------------------------- + + Density error is +5.45134217068e-05 + + LCAO ALGORITHM --------------- ION=+181 ELEC=+6 -------------------------------- + + Density error is +7.92462055195e-06 + + LCAO ALGORITHM --------------- ION=+181 ELEC=+7 -------------------------------- + + Density error is +7.94926799288e-07 + + LCAO ALGORITHM --------------- ION=+181 ELEC=+8 -------------------------------- + + Density error is +1.50400500747e-07 + + LCAO ALGORITHM --------------- ION=+181 ELEC=+9 -------------------------------- + + Density error is +8.21986804857e-09 + + charge density convergence is achieved + final etot is -219.746595733 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.59885168 +0.40159492 -0.094416927 + H2 -0.5716024 -0.28428651 +0.070844045 + H3 -0.69738295 +0.26667473 -0.27826269 + H4 +0.074455635 +0.36791425 +0.28484443 + C1 +0.59567804 -0.75189739 +0.016991141 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -2.028849 -0.790462 -0.497811 + -0.790462 -0.550708 +0.665453 + -0.497811 +0.665453 -0.180127 + TOTAL-PRESSURE: -0.919895 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0713772 -8.0755355 +0.0041583406 +218.84975 -0.79903255 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.79903255 Kbar +Virial Term is -0.91989469 Kbar +Kenetic Term is +0.12086215 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.8475958 -0.86078458 -0.53243098 +-0.86078458 -0.47881694 +0.62178609 +-0.53243098 +0.62178609 -0.070684904 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 181 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1827.87 (SEC) + + + LCAO ALGORITHM --------------- ION=+182 ELEC=+1 -------------------------------- + + Density error is +0.0118454054321 + + LCAO ALGORITHM --------------- ION=+182 ELEC=+2 -------------------------------- + + Density error is +0.00629080067244 + + LCAO ALGORITHM --------------- ION=+182 ELEC=+3 -------------------------------- + + Density error is +0.00146260990259 + + LCAO ALGORITHM --------------- ION=+182 ELEC=+4 -------------------------------- + + Density error is +0.000355115819229 + + LCAO ALGORITHM --------------- ION=+182 ELEC=+5 -------------------------------- + + Density error is +7.45006916046e-05 + + LCAO ALGORITHM --------------- ION=+182 ELEC=+6 -------------------------------- + + Density error is +9.7183731929e-06 + + LCAO ALGORITHM --------------- ION=+182 ELEC=+7 -------------------------------- + + Density error is +8.80189713265e-07 + + LCAO ALGORITHM --------------- ION=+182 ELEC=+8 -------------------------------- + + Density error is +2.07033425558e-07 + + LCAO ALGORITHM --------------- ION=+182 ELEC=+9 -------------------------------- + + Density error is +5.40078968874e-08 + + charge density convergence is achieved + final etot is -219.772463796 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.40154439 +0.26778405 -0.095993638 + H2 -0.39055267 -0.20379076 -0.041226801 + H3 -0.28173395 +0.058064919 +0.18506346 + H4 +0.40589907 -0.084796427 +0.086867461 + C1 -0.13515684 -0.037261787 -0.13471048 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.551871 -0.269283 +0.156388 + -0.269283 -0.669070 +0.085878 + +0.156388 +0.085878 +0.391869 + TOTAL-PRESSURE: -0.609691 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0714648 -8.0764862 +0.0050213946 +264.27151 -0.46374383 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.46374383 Kbar +Virial Term is -0.60969064 Kbar +Kenetic Term is +0.14594681 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.3073179 -0.33676015 +0.13321425 +-0.33676015 -0.59483109 +0.03725674 ++0.13321425 +0.03725674 +0.51091752 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 182 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1838.05 (SEC) + + + LCAO ALGORITHM --------------- ION=+183 ELEC=+1 -------------------------------- + + Density error is +0.0128241078902 + + LCAO ALGORITHM --------------- ION=+183 ELEC=+2 -------------------------------- + + Density error is +0.00653832769464 + + LCAO ALGORITHM --------------- ION=+183 ELEC=+3 -------------------------------- + + Density error is +0.00208342158398 + + LCAO ALGORITHM --------------- ION=+183 ELEC=+4 -------------------------------- + + Density error is +0.000362226998017 + + LCAO ALGORITHM --------------- ION=+183 ELEC=+5 -------------------------------- + + Density error is +7.34576692103e-05 + + LCAO ALGORITHM --------------- ION=+183 ELEC=+6 -------------------------------- + + Density error is +9.6154946984e-06 + + LCAO ALGORITHM --------------- ION=+183 ELEC=+7 -------------------------------- + + Density error is +8.61782245891e-07 + + LCAO ALGORITHM --------------- ION=+183 ELEC=+8 -------------------------------- + + Density error is +3.47541945912e-07 + + LCAO ALGORITHM --------------- ION=+183 ELEC=+9 -------------------------------- + + Density error is +3.34477585995e-08 + + charge density convergence is achieved + final etot is -219.771153506 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.13370156 +0.038881871 -0.12708569 + H2 -0.1649077 -0.081139703 -0.1808806 + H3 +0.23370261 -0.17105716 +0.68655576 + H4 +0.62801967 -0.45760718 -0.07171643 + C1 -0.83051613 +0.67092217 -0.30687304 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.759673 +0.250381 +0.821635 + +0.250381 -0.543676 -0.442795 + +0.821635 -0.442795 +1.051228 + TOTAL-PRESSURE: -0.084041 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0714789 -8.076438 +0.0049590933 +260.99265 +0.060095388 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.060095388 Kbar +Virial Term is -0.08404063 Kbar +Kenetic Term is +0.14413602 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.47889415 +0.20308511 +0.80507148 ++0.20308511 -0.48572986 -0.48574123 ++0.80507148 -0.48574123 +1.1449102 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 183 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1848.15 (SEC) + + + LCAO ALGORITHM --------------- ION=+184 ELEC=+1 -------------------------------- + + Density error is +0.0115619283581 + + LCAO ALGORITHM --------------- ION=+184 ELEC=+2 -------------------------------- + + Density error is +0.00581029673378 + + LCAO ALGORITHM --------------- ION=+184 ELEC=+3 -------------------------------- + + Density error is +0.00204682142335 + + LCAO ALGORITHM --------------- ION=+184 ELEC=+4 -------------------------------- + + Density error is +0.000268721264226 + + LCAO ALGORITHM --------------- ION=+184 ELEC=+5 -------------------------------- + + Density error is +5.36569699267e-05 + + LCAO ALGORITHM --------------- ION=+184 ELEC=+6 -------------------------------- + + Density error is +7.657042496e-06 + + LCAO ALGORITHM --------------- ION=+184 ELEC=+7 -------------------------------- + + Density error is +7.50960661002e-07 + + LCAO ALGORITHM --------------- ION=+184 ELEC=+8 -------------------------------- + + Density error is +3.26836662587e-07 + + LCAO ALGORITHM --------------- ION=+184 ELEC=+9 -------------------------------- + + Density error is +2.24069767721e-08 + + charge density convergence is achieved + final etot is -219.754015351 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.14173188 -0.21803716 -0.15953006 + H2 +0.057964984 +0.041891958 -0.2927765 + H3 +0.64772746 -0.32586225 +1.0217774 + H4 +0.67505511 -0.67906878 -0.14940106 + C1 -1.2390157 +1.1810762 -0.42006977 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.091897 +0.663967 +1.237514 + +0.663967 -0.263645 -0.752393 + +1.237514 -0.752393 +1.522587 + TOTAL-PRESSURE: +0.450280 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0714452 -8.0758082 +0.004363027 +229.62221 +0.57709105 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.57709105 Kbar +Virial Term is +0.4502797 Kbar +Kenetic Term is +0.12681135 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.37878824 +0.62823358 +1.2281409 ++0.62823358 -0.22903471 -0.78169031 ++1.2281409 -0.78169031 +1.5815196 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 184 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1858.24 (SEC) + + + LCAO ALGORITHM --------------- ION=+185 ELEC=+1 -------------------------------- + + Density error is +0.00941115950711 + + LCAO ALGORITHM --------------- ION=+185 ELEC=+2 -------------------------------- + + Density error is +0.00503894437897 + + LCAO ALGORITHM --------------- ION=+185 ELEC=+3 -------------------------------- + + Density error is +0.00127183336621 + + LCAO ALGORITHM --------------- ION=+185 ELEC=+4 -------------------------------- + + Density error is +0.000174559009827 + + LCAO ALGORITHM --------------- ION=+185 ELEC=+5 -------------------------------- + + Density error is +3.94803492549e-05 + + LCAO ALGORITHM --------------- ION=+185 ELEC=+6 -------------------------------- + + Density error is +5.18535925076e-06 + + LCAO ALGORITHM --------------- ION=+185 ELEC=+7 -------------------------------- + + Density error is +4.66789929527e-07 + + LCAO ALGORITHM --------------- ION=+185 ELEC=+8 -------------------------------- + + Density error is +2.15569757944e-07 + + LCAO ALGORITHM --------------- ION=+185 ELEC=+9 -------------------------------- + + Density error is +1.29961907574e-08 + + charge density convergence is achieved + final etot is -219.749018517 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.35217552 -0.40605121 -0.14969136 + H2 +0.23552813 +0.11996147 -0.32282149 + H3 +0.74969738 -0.32534996 +1.001093 + H4 +0.53151284 -0.72201864 -0.12979625 + C1 -1.1645628 +1.3334583 -0.39878394 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.698434 +0.903877 +1.177587 + +0.903877 +0.009689 -0.748293 + +1.177587 -0.748293 +1.540400 + TOTAL-PRESSURE: +0.749508 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0714631 -8.0756246 +0.0041615031 +219.01619 +0.87046175 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.87046175 Kbar +Virial Term is +0.74950769 Kbar +Kenetic Term is +0.12095406 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.98114944 +0.85216082 +1.1917486 ++0.85216082 +0.038651853 -0.7659716 ++1.1917486 -0.7659716 +1.591584 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 185 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1868.33 (SEC) + + + LCAO ALGORITHM --------------- ION=+186 ELEC=+1 -------------------------------- + + Density error is +0.0100310507364 + + LCAO ALGORITHM --------------- ION=+186 ELEC=+2 -------------------------------- + + Density error is +0.00574808702661 + + LCAO ALGORITHM --------------- ION=+186 ELEC=+3 -------------------------------- + + Density error is +0.000639014217701 + + LCAO ALGORITHM --------------- ION=+186 ELEC=+4 -------------------------------- + + Density error is +0.000142524103865 + + LCAO ALGORITHM --------------- ION=+186 ELEC=+5 -------------------------------- + + Density error is +4.85611946654e-05 + + LCAO ALGORITHM --------------- ION=+186 ELEC=+6 -------------------------------- + + Density error is +7.96363709085e-06 + + LCAO ALGORITHM --------------- ION=+186 ELEC=+7 -------------------------------- + + Density error is +6.46662022907e-07 + + LCAO ALGORITHM --------------- ION=+186 ELEC=+8 -------------------------------- + + Density error is +1.15895305033e-07 + + LCAO ALGORITHM --------------- ION=+186 ELEC=+9 -------------------------------- + + Density error is +2.23528489026e-08 + + charge density convergence is achieved + final etot is -219.761871981 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.44665357 -0.43992572 -0.059202944 + H2 +0.34320195 +0.12418819 -0.2421408 + H3 +0.50022771 -0.17619492 +0.61888219 + H4 +0.21309103 -0.58724431 -0.010272611 + C1 -0.60986712 +1.0791768 -0.30726583 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.936947 +0.907180 +0.608115 + +0.907180 +0.146789 -0.464592 + +0.608115 -0.464592 +1.041650 + TOTAL-PRESSURE: +0.708462 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0715602 -8.0760969 +0.004536783 +238.76684 +0.84032382 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.84032382 Kbar +Virial Term is +0.70846225 Kbar +Kenetic Term is +0.13186157 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.208871 +0.82443786 +0.65925916 ++0.82443786 +0.19823545 -0.47817809 ++0.65925916 -0.47817809 +1.113865 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 186 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1878.43 (SEC) + + + LCAO ALGORITHM --------------- ION=+187 ELEC=+1 -------------------------------- + + Density error is +0.0119788956322 + + LCAO ALGORITHM --------------- ION=+187 ELEC=+2 -------------------------------- + + Density error is +0.00651332558449 + + LCAO ALGORITHM --------------- ION=+187 ELEC=+3 -------------------------------- + + Density error is +0.00134672596546 + + LCAO ALGORITHM --------------- ION=+187 ELEC=+4 -------------------------------- + + Density error is +0.000355046110155 + + LCAO ALGORITHM --------------- ION=+187 ELEC=+5 -------------------------------- + + Density error is +7.53046345562e-05 + + LCAO ALGORITHM --------------- ION=+187 ELEC=+6 -------------------------------- + + Density error is +9.8016528686e-06 + + LCAO ALGORITHM --------------- ION=+187 ELEC=+7 -------------------------------- + + Density error is +8.46359491958e-07 + + LCAO ALGORITHM --------------- ION=+187 ELEC=+8 -------------------------------- + + Density error is +1.5764884406e-07 + + LCAO ALGORITHM --------------- ION=+187 ELEC=+9 -------------------------------- + + Density error is +3.86949586227e-08 + + charge density convergence is achieved + final etot is -219.767614754 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.42434036 -0.30129628 +0.11464967 + H2 +0.38045706 +0.057586824 -0.063455045 + H3 +0.06422584 +0.032813983 +0.064714087 + H4 -0.2262013 -0.3128149 +0.19054442 + C1 +0.20585876 +0.52371037 -0.30645313 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.916617 +0.659471 -0.268767 + +0.659471 +0.110151 -0.041740 + -0.268767 -0.041740 +0.209353 + TOTAL-PRESSURE: +0.412040 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0716412 -8.076308 +0.0046667342 +245.60605 +0.54767899 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.54767899 Kbar +Virial Term is +0.41204039 Kbar +Kenetic Term is +0.1356386 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++1.1503819 +0.56378771 -0.19276371 ++0.56378771 +0.19476958 -0.057921879 +-0.19276371 -0.057921879 +0.29788549 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 187 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1888.58 (SEC) + + + LCAO ALGORITHM --------------- ION=+188 ELEC=+1 -------------------------------- + + Density error is +0.0123608311679 + + LCAO ALGORITHM --------------- ION=+188 ELEC=+2 -------------------------------- + + Density error is +0.00635836059838 + + LCAO ALGORITHM --------------- ION=+188 ELEC=+3 -------------------------------- + + Density error is +0.00176480659369 + + LCAO ALGORITHM --------------- ION=+188 ELEC=+4 -------------------------------- + + Density error is +0.000361400835071 + + LCAO ALGORITHM --------------- ION=+188 ELEC=+5 -------------------------------- + + Density error is +7.61890936486e-05 + + LCAO ALGORITHM --------------- ION=+188 ELEC=+6 -------------------------------- + + Density error is +9.61852051585e-06 + + LCAO ALGORITHM --------------- ION=+188 ELEC=+7 -------------------------------- + + Density error is +8.86388562984e-07 + + LCAO ALGORITHM --------------- ION=+188 ELEC=+8 -------------------------------- + + Density error is +2.70438366847e-07 + + LCAO ALGORITHM --------------- ION=+188 ELEC=+9 -------------------------------- + + Density error is +5.56738280564e-08 + + charge density convergence is achieved + final etot is -219.747680574 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.32988531 -0.053836999 +0.3294352 + H2 +0.3654271 -0.047133465 +0.16407249 + H3 -0.34924856 +0.21011279 -0.4439414 + H4 -0.67097851 +0.0010864286 +0.41041044 + C1 +0.98468527 -0.11022876 -0.45997673 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.798222 +0.267946 -1.139393 + +0.267946 -0.074255 +0.348981 + -1.139393 +0.348981 -0.680468 + TOTAL-PRESSURE: +0.014499 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0716339 -8.0755754 +0.0039414728 +207.43619 +0.12905826 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.12905826 Kbar +Virial Term is +0.014499378 Kbar +Kenetic Term is +0.11455889 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.96107449 +0.19468964 -1.0701508 ++0.19468964 +0.026862539 +0.32293526 +-1.0701508 +0.32293526 -0.60076224 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 188 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1898.72 (SEC) + + + LCAO ALGORITHM --------------- ION=+189 ELEC=+1 -------------------------------- + + Density error is +0.0107371136776 + + LCAO ALGORITHM --------------- ION=+189 ELEC=+2 -------------------------------- + + Density error is +0.00528101565853 + + LCAO ALGORITHM --------------- ION=+189 ELEC=+3 -------------------------------- + + Density error is +0.00176992959433 + + LCAO ALGORITHM --------------- ION=+189 ELEC=+4 -------------------------------- + + Density error is +0.000268213071943 + + LCAO ALGORITHM --------------- ION=+189 ELEC=+5 -------------------------------- + + Density error is +5.75106719907e-05 + + LCAO ALGORITHM --------------- ION=+189 ELEC=+6 -------------------------------- + + Density error is +7.60391586355e-06 + + LCAO ALGORITHM --------------- ION=+189 ELEC=+7 -------------------------------- + + Density error is +7.25818942598e-07 + + LCAO ALGORITHM --------------- ION=+189 ELEC=+8 -------------------------------- + + Density error is +2.63614650323e-07 + + LCAO ALGORITHM --------------- ION=+189 ELEC=+9 -------------------------------- + + Density error is +4.2823577064e-08 + + charge density convergence is achieved + final etot is -219.717099091 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.21968124 +0.19985116 +0.52176195 + H2 +0.32283899 -0.14571247 +0.37738396 + H3 -0.6122648 +0.30911673 -0.78045688 + H4 -0.95220529 +0.20172528 +0.53908832 + C1 +1.4613123 -0.56498069 -0.65777735 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.639551 -0.061642 -1.714751 + -0.061642 -0.369494 +0.556717 + -1.714751 +0.556717 -1.418473 + TOTAL-PRESSURE: -0.382805 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0715791 -8.0744516 +0.0028724921 +151.17669 -0.29931638 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.29931638 Kbar +Virial Term is -0.38280535 Kbar +Kenetic Term is +0.083488966 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.73211674 -0.092756349 -1.6828543 +-0.092756349 -0.27632937 +0.51336343 +-1.6828543 +0.51336343 -1.3537365 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 189 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1908.95 (SEC) + + + LCAO ALGORITHM --------------- ION=+190 ELEC=+1 -------------------------------- + + Density error is +0.00852020454873 + + LCAO ALGORITHM --------------- ION=+190 ELEC=+2 -------------------------------- + + Density error is +0.00415918098492 + + LCAO ALGORITHM --------------- ION=+190 ELEC=+3 -------------------------------- + + Density error is +0.00148032744964 + + LCAO ALGORITHM --------------- ION=+190 ELEC=+4 -------------------------------- + + Density error is +0.000134851645636 + + LCAO ALGORITHM --------------- ION=+190 ELEC=+5 -------------------------------- + + Density error is +3.05234720071e-05 + + LCAO ALGORITHM --------------- ION=+190 ELEC=+6 -------------------------------- + + Density error is +4.83531166788e-06 + + LCAO ALGORITHM --------------- ION=+190 ELEC=+7 -------------------------------- + + Density error is +3.86645431522e-07 + + LCAO ALGORITHM --------------- ION=+190 ELEC=+8 -------------------------------- + + Density error is +1.42054323337e-07 + + LCAO ALGORITHM --------------- ION=+190 ELEC=+9 -------------------------------- + + Density error is +1.95270348357e-08 + + charge density convergence is achieved + final etot is -219.706696234 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.13389108 +0.37321612 +0.63946628 + H2 +0.27396881 -0.20119401 +0.52187796 + H3 -0.6783601 +0.32061683 -0.90272666 + H4 -0.93494041 +0.17536646 +0.47539883 + C1 +1.4732228 -0.66800539 -0.73401641 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.430882 -0.159229 -1.810864 + -0.159229 -0.712040 +0.493323 + -1.810864 +0.493323 -1.894482 + TOTAL-PRESSURE: -0.725213 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071572 -8.0740693 +0.0024972367 +131.42734 -0.65263129 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.65263129 Kbar +Virial Term is -0.72521346 Kbar +Kenetic Term is +0.07258217 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.49430464 -0.15593659 -1.8305521 +-0.15593659 -0.63485133 +0.42870726 +-1.8305521 +0.42870726 -1.8173472 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 190 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1919.13 (SEC) + + + LCAO ALGORITHM --------------- ION=+191 ELEC=+1 -------------------------------- + + Density error is +0.00773203799633 + + LCAO ALGORITHM --------------- ION=+191 ELEC=+2 -------------------------------- + + Density error is +0.0042975757552 + + LCAO ALGORITHM --------------- ION=+191 ELEC=+3 -------------------------------- + + Density error is +0.000785716251257 + + LCAO ALGORITHM --------------- ION=+191 ELEC=+4 -------------------------------- + + Density error is +0.000186634578983 + + LCAO ALGORITHM --------------- ION=+191 ELEC=+5 -------------------------------- + + Density error is +4.0032669744e-05 + + LCAO ALGORITHM --------------- ION=+191 ELEC=+6 -------------------------------- + + Density error is +6.5928885962e-06 + + LCAO ALGORITHM --------------- ION=+191 ELEC=+7 -------------------------------- + + Density error is +6.07999167533e-07 + + LCAO ALGORITHM --------------- ION=+191 ELEC=+8 -------------------------------- + + Density error is +1.17738668059e-07 + + LCAO ALGORITHM --------------- ION=+191 ELEC=+9 -------------------------------- + + Density error is +2.90779587851e-08 + + charge density convergence is achieved + final etot is -219.726068195 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.090829833 +0.42007733 +0.65629334 + H2 +0.2321682 -0.19255141 +0.56258887 + H3 -0.53993127 +0.25185216 -0.8077102 + H4 -0.62844074 -0.049919959 +0.21553231 + C1 +1.0270336 -0.42945811 -0.62670432 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.216473 -0.011888 -1.397928 + -0.011888 -0.966189 +0.180928 + -1.397928 +0.180928 -2.040450 + TOTAL-PRESSURE: -0.930056 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0716373 -8.0747812 +0.0031438721 +165.45918 -0.83867899 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.83867899 Kbar +Virial Term is -0.93005562 Kbar +Kenetic Term is +0.091376625 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.29326427 +0.0095505221 -1.4589688 ++0.0095505221 -0.89437867 +0.093998224 +-1.4589688 +0.093998224 -1.9149226 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 191 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1929.42 (SEC) + + + LCAO ALGORITHM --------------- ION=+192 ELEC=+1 -------------------------------- + + Density error is +0.00941338294383 + + LCAO ALGORITHM --------------- ION=+192 ELEC=+2 -------------------------------- + + Density error is +0.00526808767945 + + LCAO ALGORITHM --------------- ION=+192 ELEC=+3 -------------------------------- + + Density error is +0.000707442141223 + + LCAO ALGORITHM --------------- ION=+192 ELEC=+4 -------------------------------- + + Density error is +0.000206229419143 + + LCAO ALGORITHM --------------- ION=+192 ELEC=+5 -------------------------------- + + Density error is +6.14900805466e-05 + + LCAO ALGORITHM --------------- ION=+192 ELEC=+6 -------------------------------- + + Density error is +8.61192954645e-06 + + LCAO ALGORITHM --------------- ION=+192 ELEC=+7 -------------------------------- + + Density error is +7.99655905744e-07 + + LCAO ALGORITHM --------------- ION=+192 ELEC=+8 -------------------------------- + + Density error is +1.28111693867e-07 + + LCAO ALGORITHM --------------- ION=+192 ELEC=+9 -------------------------------- + + Density error is +1.56254036342e-08 + + charge density convergence is achieved + final etot is -219.755296418 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.09261284 +0.33191549 +0.57031744 + H2 +0.20229455 -0.11540225 +0.48711166 + H3 -0.21017863 +0.11770353 -0.51293865 + H4 -0.17753107 -0.33127706 -0.13790656 + C1 +0.278028 -0.0029397089 -0.40658389 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.114306 +0.255762 -0.597449 + +0.255762 -0.970175 -0.257995 + -0.597449 -0.257995 -1.805989 + TOTAL-PRESSURE: -0.887286 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717162 -8.0758553 +0.0041390785 +217.83601 -0.766984 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.766984 Kbar +Virial Term is -0.8872863 Kbar +Kenetic Term is +0.12030229 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.20903143 +0.29048014 -0.67271106 ++0.29048014 -0.88721491 -0.36452306 +-0.67271106 -0.36452306 -1.6227685 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 192 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1939.91 (SEC) + + + LCAO ALGORITHM --------------- ION=+193 ELEC=+1 -------------------------------- + + Density error is +0.0114275021464 + + LCAO ALGORITHM --------------- ION=+193 ELEC=+2 -------------------------------- + + Density error is +0.00594367159552 + + LCAO ALGORITHM --------------- ION=+193 ELEC=+3 -------------------------------- + + Density error is +0.00143880226134 + + LCAO ALGORITHM --------------- ION=+193 ELEC=+4 -------------------------------- + + Density error is +0.000342190208842 + + LCAO ALGORITHM --------------- ION=+193 ELEC=+5 -------------------------------- + + Density error is +7.25659132294e-05 + + LCAO ALGORITHM --------------- ION=+193 ELEC=+6 -------------------------------- + + Density error is +9.54786146009e-06 + + LCAO ALGORITHM --------------- ION=+193 ELEC=+7 -------------------------------- + + Density error is +9.26266303853e-07 + + LCAO ALGORITHM --------------- ION=+193 ELEC=+8 -------------------------------- + + Density error is +2.95147339631e-07 + + LCAO ALGORITHM --------------- ION=+193 ELEC=+9 -------------------------------- + + Density error is +3.40130109534e-08 + + charge density convergence is achieved + final etot is -219.7693778 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.1286147 +0.13111213 +0.39917175 + H2 +0.18141642 +0.017834192 +0.30775256 + H3 +0.25479582 -0.054045942 -0.077070203 + H4 +0.25302166 -0.53184338 -0.4578744 + C1 -0.56061921 +0.436943 -0.17197971 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.205637 +0.500539 +0.366931 + +0.500539 -0.650566 -0.670681 + +0.366931 -0.670681 -1.218852 + TOTAL-PRESSURE: -0.554593 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717499 -8.0763728 +0.0046228456 +243.29623 -0.42023039 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.42023039 Kbar +Virial Term is -0.55459337 Kbar +Kenetic Term is +0.13436298 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.28946565 +0.5520137 +0.29866655 ++0.5520137 -0.54255002 -0.78430338 ++0.29866655 -0.78430338 -1.0076068 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 193 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1950.59 (SEC) + + + LCAO ALGORITHM --------------- ION=+194 ELEC=+1 -------------------------------- + + Density error is +0.0118684816336 + + LCAO ALGORITHM --------------- ION=+194 ELEC=+2 -------------------------------- + + Density error is +0.00589065731205 + + LCAO ALGORITHM --------------- ION=+194 ELEC=+3 -------------------------------- + + Density error is +0.00200207059394 + + LCAO ALGORITHM --------------- ION=+194 ELEC=+4 -------------------------------- + + Density error is +0.000314790467575 + + LCAO ALGORITHM --------------- ION=+194 ELEC=+5 -------------------------------- + + Density error is +6.33165240781e-05 + + LCAO ALGORITHM --------------- ION=+194 ELEC=+6 -------------------------------- + + Density error is +8.6013221701e-06 + + LCAO ALGORITHM --------------- ION=+194 ELEC=+7 -------------------------------- + + Density error is +9.32857531888e-07 + + LCAO ALGORITHM --------------- ION=+194 ELEC=+8 -------------------------------- + + Density error is +3.35392194154e-07 + + LCAO ALGORITHM --------------- ION=+194 ELEC=+9 -------------------------------- + + Density error is +2.45152099952e-08 + + charge density convergence is achieved + final etot is -219.762935227 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.17445363 -0.12903927 +0.17787036 + H2 +0.15933191 +0.17580516 +0.065205947 + H3 +0.71529628 -0.21411443 +0.36701474 + H4 +0.55729236 -0.58619946 -0.65917971 + C1 -1.2574669 +0.75354799 +0.049088661 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.422757 +0.638668 +1.211456 + +0.638668 -0.082657 -0.927850 + +1.211456 -0.927850 -0.449668 + TOTAL-PRESSURE: -0.036523 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717244 -8.076136 +0.0044116368 +232.18051 +0.091701364 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.091701364 Kbar +Virial Term is -0.036522835 Kbar +Kenetic Term is +0.1282242 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.47388075 +0.7031651 +1.1536051 ++0.7031651 +0.060702382 -1.0272851 ++1.1536051 -1.0272851 -0.25947904 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 194 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1961.29 (SEC) + + + LCAO ALGORITHM --------------- ION=+195 ELEC=+1 -------------------------------- + + Density error is +0.0106249171166 + + LCAO ALGORITHM --------------- ION=+195 ELEC=+2 -------------------------------- + + Density error is +0.00528099338126 + + LCAO ALGORITHM --------------- ION=+195 ELEC=+3 -------------------------------- + + Density error is +0.00193990262702 + + LCAO ALGORITHM --------------- ION=+195 ELEC=+4 -------------------------------- + + Density error is +0.000205383237223 + + LCAO ALGORITHM --------------- ION=+195 ELEC=+5 -------------------------------- + + Density error is +3.91237630923e-05 + + LCAO ALGORITHM --------------- ION=+195 ELEC=+6 -------------------------------- + + Density error is +5.81964665525e-06 + + LCAO ALGORITHM --------------- ION=+195 ELEC=+7 -------------------------------- + + Density error is +7.28147841791e-07 + + LCAO ALGORITHM --------------- ION=+195 ELEC=+8 -------------------------------- + + Density error is +2.28391996752e-07 + + LCAO ALGORITHM --------------- ION=+195 ELEC=+9 -------------------------------- + + Density error is +1.45588272067e-08 + + charge density convergence is achieved + final etot is -219.754273658 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.19294067 -0.36608758 -0.045667018 + H2 +0.12014072 +0.30899931 -0.1730698 + H3 +0.96027991 -0.30179459 +0.63366835 + H4 +0.68645781 -0.48625373 -0.7031631 + C1 -1.5739378 +0.84513659 +0.28823157 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.558185 +0.635934 +1.647277 + +0.635934 +0.538449 -0.942494 + +1.647277 -0.942494 +0.231609 + TOTAL-PRESSURE: +0.442748 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0716929 -8.0758177 +0.0041247921 +217.08412 +0.56263491 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.56263491 Kbar +Virial Term is +0.44274785 Kbar +Kenetic Term is +0.11988706 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.59531531 +0.69548287 +1.597271 ++0.69548287 +0.72505061 -1.0106261 ++1.597271 -1.0106261 +0.36753881 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 195 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1972.29 (SEC) + + + LCAO ALGORITHM --------------- ION=+196 ELEC=+1 -------------------------------- + + Density error is +0.00931862855017 + + LCAO ALGORITHM --------------- ION=+196 ELEC=+2 -------------------------------- + + Density error is +0.00513388719433 + + LCAO ALGORITHM --------------- ION=+196 ELEC=+3 -------------------------------- + + Density error is +0.00108096553349 + + LCAO ALGORITHM --------------- ION=+196 ELEC=+4 -------------------------------- + + Density error is +0.000172710605183 + + LCAO ALGORITHM --------------- ION=+196 ELEC=+5 -------------------------------- + + Density error is +3.81897372005e-05 + + LCAO ALGORITHM --------------- ION=+196 ELEC=+6 -------------------------------- + + Density error is +4.54213152477e-06 + + LCAO ALGORITHM --------------- ION=+196 ELEC=+7 -------------------------------- + + Density error is +4.12069865225e-07 + + LCAO ALGORITHM --------------- ION=+196 ELEC=+8 -------------------------------- + + Density error is +1.51203556199e-07 + + LCAO ALGORITHM --------------- ION=+196 ELEC=+9 -------------------------------- + + Density error is +1.26417801129e-08 + + charge density convergence is achieved + final etot is -219.762071184 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.14614826 -0.48960979 -0.22461001 + H2 +0.047857805 +0.36232409 -0.33087243 + H3 +0.8373564 -0.28400298 +0.60411572 + H4 +0.62141216 -0.25079087 -0.57777732 + C1 -1.3604781 +0.66207955 +0.52914404 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.427305 +0.463512 +1.505961 + +0.463512 +0.983971 -0.687902 + +1.505961 -0.687902 +0.620665 + TOTAL-PRESSURE: +0.677314 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717299 -8.0761043 +0.004374381 +230.21976 +0.80445523 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.80445523 Kbar +Virial Term is +0.67731388 Kbar +Kenetic Term is +0.12714136 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.49479022 +0.49685446 +1.4663019 ++0.49685446 +1.2156015 -0.7231733 ++1.4663019 -0.7231733 +0.70297403 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 196 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1983.16 (SEC) + + + LCAO ALGORITHM --------------- ION=+197 ELEC=+1 -------------------------------- + + Density error is +0.0102840871068 + + LCAO ALGORITHM --------------- ION=+197 ELEC=+2 -------------------------------- + + Density error is +0.00586841709529 + + LCAO ALGORITHM --------------- ION=+197 ELEC=+3 -------------------------------- + + Density error is +0.000693954824865 + + LCAO ALGORITHM --------------- ION=+197 ELEC=+4 -------------------------------- + + Density error is +0.00017232949059 + + LCAO ALGORITHM --------------- ION=+197 ELEC=+5 -------------------------------- + + Density error is +5.85441281344e-05 + + LCAO ALGORITHM --------------- ION=+197 ELEC=+6 -------------------------------- + + Density error is +8.19147639556e-06 + + LCAO ALGORITHM --------------- ION=+197 ELEC=+7 -------------------------------- + + Density error is +6.95530671594e-07 + + LCAO ALGORITHM --------------- ION=+197 ELEC=+8 -------------------------------- + + Density error is +1.25973928278e-07 + + LCAO ALGORITHM --------------- ION=+197 ELEC=+9 -------------------------------- + + Density error is +2.26809493472e-08 + + charge density convergence is achieved + final etot is -219.777452741 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 -0.018689806 -0.4446729 -0.33333654 + H2 -0.063361543 +0.30177385 -0.35857936 + H3 +0.39321914 -0.18412707 +0.33204814 + H4 +0.3667246 +0.083904193 -0.29228825 + C1 -0.6778924 +0.24312192 +0.65215601 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + +0.041919 +0.097518 +0.855017 + +0.097518 +1.094057 -0.214505 + +0.855017 -0.214505 +0.711935 + TOTAL-PRESSURE: +0.615970 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0718137 -8.0766695 +0.0048558723 +255.56022 +0.75710622 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.75710622 Kbar +Virial Term is +0.61597032 Kbar +Kenetic Term is +0.1411359 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + ++0.15657718 +0.098986126 +0.82720939 ++0.098986126 +1.3552812 -0.23014078 ++0.82720939 -0.23014078 +0.75946031 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 197 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +1994.07 (SEC) + + + LCAO ALGORITHM --------------- ION=+198 ELEC=+1 -------------------------------- + + Density error is +0.0118623998773 + + LCAO ALGORITHM --------------- ION=+198 ELEC=+2 -------------------------------- + + Density error is +0.00639177083014 + + LCAO ALGORITHM --------------- ION=+198 ELEC=+3 -------------------------------- + + Density error is +0.00126106053745 + + LCAO ALGORITHM --------------- ION=+198 ELEC=+4 -------------------------------- + + Density error is +0.000348563009043 + + LCAO ALGORITHM --------------- ION=+198 ELEC=+5 -------------------------------- + + Density error is +7.79987382553e-05 + + LCAO ALGORITHM --------------- ION=+198 ELEC=+6 -------------------------------- + + Density error is +9.75497852204e-06 + + LCAO ALGORITHM --------------- ION=+198 ELEC=+7 -------------------------------- + + Density error is +8.63059869674e-07 + + LCAO ALGORITHM --------------- ION=+198 ELEC=+8 -------------------------------- + + Density error is +2.15883425704e-07 + + LCAO ALGORITHM --------------- ION=+198 ELEC=+9 -------------------------------- + + Density error is +3.8787806309e-08 + + charge density convergence is achieved + final etot is -219.773486943 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.16600932 -0.2464913 -0.37674016 + H2 -0.20081772 +0.13833904 -0.26236933 + H3 -0.16827738 -0.058335704 -0.01488524 + H4 -0.021869606 +0.45350482 +0.10126396 + C1 +0.22495538 -0.28701686 +0.55273077 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.424964 -0.420057 -0.035582 + -0.420057 +0.843826 +0.357914 + -0.035582 +0.357914 +0.641244 + TOTAL-PRESSURE: +0.353369 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071849 -8.0765238 +0.0046748057 +246.03085 +0.48924194 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.48924194 Kbar +Virial Term is +0.35336873 Kbar +Kenetic Term is +0.1358732 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.29699134 -0.43631747 -0.055181161 +-0.43631747 +1.0964384 +0.34278509 +-0.055181161 +0.34278509 +0.66827874 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 198 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +2005 (SEC) + + + LCAO ALGORITHM --------------- ION=+199 ELEC=+1 -------------------------------- + + Density error is +0.0116965799486 + + LCAO ALGORITHM --------------- ION=+199 ELEC=+2 -------------------------------- + + Density error is +0.00599756996295 + + LCAO ALGORITHM --------------- ION=+199 ELEC=+3 -------------------------------- + + Density error is +0.00161892667717 + + LCAO ALGORITHM --------------- ION=+199 ELEC=+4 -------------------------------- + + Density error is +0.000336109378087 + + LCAO ALGORITHM --------------- ION=+199 ELEC=+5 -------------------------------- + + Density error is +7.28682142925e-05 + + LCAO ALGORITHM --------------- ION=+199 ELEC=+6 -------------------------------- + + Density error is +9.20476374939e-06 + + LCAO ALGORITHM --------------- ION=+199 ELEC=+7 -------------------------------- + + Density error is +9.31360653017e-07 + + LCAO ALGORITHM --------------- ION=+199 ELEC=+8 -------------------------------- + + Density error is +2.85909725776e-07 + + LCAO ALGORITHM --------------- ION=+199 ELEC=+9 -------------------------------- + + Density error is +6.15427568167e-08 + + charge density convergence is achieved + final etot is -219.742270838 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.35578516 +0.02994453 -0.37893532 + H2 -0.33587057 -0.075073219 -0.098767925 + H3 -0.64668547 +0.047358043 -0.29163087 + H4 -0.4020961 +0.75909731 +0.48065762 + C1 +1.028867 -0.76132666 +0.28867649 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -0.838020 -0.944996 -0.825086 + -0.944996 +0.335387 +0.870428 + -0.825086 +0.870428 +0.521080 + TOTAL-PRESSURE: +0.006149 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.0717985 -8.0753766 +0.0035780659 +188.31041 +0.11014523 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is +0.11014523 Kbar +Virial Term is +0.0061487605 Kbar +Kenetic Term is +0.10399647 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-0.74091714 -0.96220081 -0.84084332 +-0.96220081 +0.53450265 +0.84259302 +-0.84084332 +0.84259302 +0.53685018 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 199 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +2015.86 (SEC) + + + LCAO ALGORITHM --------------- ION=+200 ELEC=+1 -------------------------------- + + Density error is +0.0096905506961 + + LCAO ALGORITHM --------------- ION=+200 ELEC=+2 -------------------------------- + + Density error is +0.00475689084999 + + LCAO ALGORITHM --------------- ION=+200 ELEC=+3 -------------------------------- + + Density error is +0.00167246480876 + + LCAO ALGORITHM --------------- ION=+200 ELEC=+4 -------------------------------- + + Density error is +0.000219108420656 + + LCAO ALGORITHM --------------- ION=+200 ELEC=+5 -------------------------------- + + Density error is +4.76704669106e-05 + + LCAO ALGORITHM --------------- ION=+200 ELEC=+6 -------------------------------- + + Density error is +6.54973665511e-06 + + LCAO ALGORITHM --------------- ION=+200 ELEC=+7 -------------------------------- + + Density error is +7.21307117814e-07 + + LCAO ALGORITHM --------------- ION=+200 ELEC=+8 -------------------------------- + + Density error is +2.08971767588e-07 + + LCAO ALGORITHM --------------- ION=+200 ELEC=+9 -------------------------------- + + Density error is +4.54012156802e-08 + + charge density convergence is achieved + final etot is -219.708642845 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.49752371 +0.29436514 -0.364571 + H2 -0.43719974 -0.27224273 +0.060344715 + H3 -0.92824047 +0.11206853 -0.43040599 + H4 -0.57563793 +0.89806715 +0.67911549 + C1 +1.4435544 -1.0322581 +0.055516783 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.193116 -1.293078 -1.218868 + -1.293078 -0.261910 +1.175829 + -1.218868 +1.175829 +0.368281 + TOTAL-PRESSURE: -0.362249 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071733 -8.0741408 +0.0024078093 +126.72085 -0.29226571 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.29226571 Kbar +Virial Term is -0.36224868 Kbar +Kenetic Term is +0.069982964 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.1278186 -1.3100461 -1.2362256 +-1.3100461 -0.13899104 +1.1373492 +-1.2362256 +1.1373492 +0.39001249 + + + + ------------------------------------------- + STEP OF MOLECULAR DYNAMICS : 200 + ------------------------------------------- + NEW-OLD atomic charge density approx. for the potential ! + searching radius is (Bohr)) = +14.89 + searching radius unit is (Bohr)) = +1.8897261 ++289 + DONE : INIT SCF Time : +2026.84 (SEC) + + + LCAO ALGORITHM --------------- ION=+201 ELEC=+1 -------------------------------- + + Density error is +0.00781344049165 + + LCAO ALGORITHM --------------- ION=+201 ELEC=+2 -------------------------------- + + Density error is +0.00383846678523 + + LCAO ALGORITHM --------------- ION=+201 ELEC=+3 -------------------------------- + + Density error is +0.00141563965581 + + LCAO ALGORITHM --------------- ION=+201 ELEC=+4 -------------------------------- + + Density error is +0.000109825468412 + + LCAO ALGORITHM --------------- ION=+201 ELEC=+5 -------------------------------- + + Density error is +2.26763811952e-05 + + LCAO ALGORITHM --------------- ION=+201 ELEC=+6 -------------------------------- + + Density error is +3.40851047625e-06 + + LCAO ALGORITHM --------------- ION=+201 ELEC=+7 -------------------------------- + + Density error is +3.2178398997e-07 + + LCAO ALGORITHM --------------- ION=+201 ELEC=+8 -------------------------------- + + Density error is +1.05682586105e-07 + + LCAO ALGORITHM --------------- ION=+201 ELEC=+9 -------------------------------- + + Density error is +1.21181922475e-08 + + charge density convergence is achieved + final etot is -219.701713242 eV + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-FORCE (eV/Angstrom) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + atom x y z + H1 +0.55742589 +0.47699178 -0.34967753 + H2 -0.48382823 -0.40170386 +0.16050736 + H3 -0.96943314 +0.13193222 -0.41640774 + H4 -0.42637566 +0.8304402 +0.59626464 + C1 +1.3222111 -1.0376603 +0.0093132709 + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + TOTAL-STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + -1.497804 -1.354897 -1.073892 + -1.354897 -0.769424 +1.202704 + -1.073892 +1.202704 +0.178239 + TOTAL-PRESSURE: -0.696330 KBAR + + + ------------------------------------------------------------------------------------------------ + Energy Potential Kinetic Temperature Pressure (KBAR) + -8.071737 -8.0738861 +0.0021491744 +113.10913 -0.63386389 + ------------------------------------------------------------------------------------------------ + +output Pressure for check! +Virtual Pressure is -0.63386389 Kbar +Virial Term is -0.69632963 Kbar +Kenetic Term is +0.062465741 Kbar + + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + + MD STRESS (KBAR) + + ><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>< + +-1.4194518 -1.3818011 -1.0982787 +-1.3818011 -0.71093473 +1.1664564 +-1.0982787 +1.1664564 +0.22879491 + + + + + -------------------------------------------- + !FINAL_ETOT_IS -219.7017132419798 eV + -------------------------------------------- + + + + + + + |CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%------- + total +2037.2 407 +5 +1e+02 % + Driver driver_line +2037.2 1 +2e+03 +1e+02 % + PW_Basis setup_struc_factor +7.9202 201 +0.039 +0.39 % + ORB_control read_orb_first +0.13976 1 +0.14 +0.0069 % + LCAO_Orbitals Read_Orbitals +0.13975 1 +0.14 +0.0069 % + ORB_control set_orb_tables +1.3137 1 +1.3 +0.064 % + ORB_gen_tables gen_tables +1.3137 1 +1.3 +0.064 % + ORB_table_phi init_Table +0.75357 1 +0.75 +0.037 % + ORB_table_phi cal_ST_Phi12_R +0.74738 126 +0.0059 +0.037 % + ORB_table_beta init_Table_Beta +0.2607 1 +0.26 +0.013 % + ORB_table_beta VNL_PhiBeta_R +0.25843 56 +0.0046 +0.013 % + Run_MD md_line +2035.4 1 +2e+03 +1e+02 % + Nose_Hoover setup +14.413 1 +14 +0.71 % + MD_func force_stress +2033.3 201 +10 +1e+02 % + ESolver_KS_LCAO Run +1753.2 201 +8.7 +86 % + ESolver_KS_LCAO beforescf +125.69 201 +0.63 +6.2 % + ESolver_KS_LCAO beforesolver +13.828 201 +0.069 +0.68 % + ESolver_KS_LCAO set_matrix_grid +13.824 201 +0.069 +0.68 % + Grid_Technique init +13.782 201 +0.069 +0.68 % + Grid_BigCell grid_expansion_index+9.2207 402 +0.023 +0.45 % + Charge set_rho_core +0.18112 201 +0.0009 +0.0089 % + Charge atomic_rho +28.798 401 +0.072 +1.4 % + PW_Basis recip2real +202 11120 +0.018 +9.9 % + PW_Basis gathers_scatterp +83.465 11120 +0.0075 +4.1 % + Potential init_pot +71.477 201 +0.36 +3.5 % + Potential update_from_charge +644.42 1983 +0.32 +32 % + Potential cal_fixed_v +4.2256 201 +0.021 +0.21 % + PotLocal cal_fixed_v +4.041 201 +0.02 +0.2 % + Potential cal_v_eff +640.19 1983 +0.32 +31 % + H_Hartree_pw v_hartree +91.459 1983 +0.046 +4.5 % + PW_Basis real2recip +333.83 16668 +0.02 +16 % + PW_Basis gatherp_scatters +167.99 16668 +0.01 +8.2 % + PotXC cal_v_eff +543.77 1983 +0.27 +27 % + XC_Functional v_xc +541.56 1983 +0.27 +27 % + H_Ewald_pw compute_ewald +2.2371 201 +0.011 +0.11 % + HSolverLCAO solve +892 1782 +0.5 +44 % + HamiltLCAO updateHk +436.78 1782 +0.25 +21 % + OperatorLCAO init +436.62 3564 +0.12 +21 % + Veff contributeHk +436.61 1782 +0.25 +21 % + Gint_interface cal_gint +261.03 3765 +0.069 +13 % + Gint_interface cal_gint_vlocal +98.111 1782 +0.055 +4.8 % + Gint_k folding_vl_k +338.49 1782 +0.19 +17 % + Gint_k Distri +338.45 1782 +0.19 +17 % + LCAO_gen_fixedH build_Nonlocal_mu_new+0.2079 402 +0.00052 +0.01 % + HSolverLCAO hamiltSolvePsiK +3.9045 1782 +0.0022 +0.19 % + DiagoElpa elpa_solve +3.1838 1782 +0.0018 +0.16 % + ElecStateLCAO psiToRho +451.3 1782 +0.25 +22 % + elecstate cal_dm +0.2377 1983 +0.00012 +0.012 % + psiMulPsiMpi pdgemm +0.21433 1983 +0.00011 +0.011 % + Gint_interface cal_gint_rho +116.69 1782 +0.065 +5.7 % + Charge_Mixing rhog_dot_product +1.1983 1782 +0.00067 +0.059 % + Charge mix_rho +81.523 1581 +0.052 +4 % + Inverse using_zheev +1.0362 1380 +0.00075 +0.051 % + Force_Stress_LCAO getForceStress +280.13 201 +1.4 +14 % + Forces cal_force_loc +9.9826 201 +0.05 +0.49 % + Forces cal_force_ew +6.1386 201 +0.031 +0.3 % + Forces cal_force_scc +18.117 201 +0.09 +0.89 % + Stress_Func stress_loc +18.956 201 +0.094 +0.93 % + Stress_Func stress_har +5.5885 201 +0.028 +0.27 % + Stress_Func stress_ewa +7.8424 201 +0.039 +0.38 % + Stress_Func stress_gga +29.082 201 +0.14 +1.4 % + Force_LCAO_k ftable_k +184.39 201 +0.92 +9.1 % + Force_LCAO_k allocate_k +0.30442 201 +0.0015 +0.015 % + Force_LCAO_k cal_fvl_dphi_k +46.231 201 +0.23 +2.3 % + Gint_interface cal_gint_force +46.23 201 +0.23 +2.3 % + Force_LCAO_k cal_fvnl_dbeta_k_new+0.34373 201 +0.0017 +0.017 % + ---------------------------------------------------------------------------------------- + + CLASS_NAME---------|NAME---------------|MEMORY(MB)-------- + +4624 + ORB_table_phi Jl(x) +138.2 + Charge_Mixing Rrho +32 + Charge_Mixing dRrho +28 + Charge_Mixing drho +28 + PW_Basis struc_fac +6.957 + Grid_Meshcell index2normal +4.673 + Grid_Meshcell index2ucell +4.673 + Charge rho +4 + Charge rho_save +4 + Charge rho_core +4 + Potential v_effective_fixed +4 + Potential vr_eff +4 + Charge_Mixing rho_save2 +4 + ORB_table_phi Table_SR&TR +2.758 + Charge rhog +1.739 + Charge rhog_save +1.739 + Charge kin_r +1.739 + Charge kin_r_save +1.739 + Charge rhog_core +1.739 + ---------------------------------------------------------- + + Start Time : Wed Feb 8 16:48:00 2023 + Finish Time : Wed Feb 8 17:21:57 2023 + Total Time : 0 h 33 mins 57 secs diff --git a/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/warning.log b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/warning.log new file mode 100644 index 0000000000000000000000000000000000000000..d6fc8088fba8a8674c30d4f9dae84b1bd88363a3 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/OUT.ABACUS/warning.log @@ -0,0 +1,9386 @@ + Input warning : gamma_only_local algorithm is not used. + In SCAN_BEGIN, can't find: LATTICE_PARAMETERS block. + AUTO_SET NBANDS to 0 + AUTO_SET NBANDS to 14 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + startmag_type = 2 + charge from rho_at = 0.997867 + charge should be = 1 + charge from rho_at = 3.99303 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190681 ima = 9.49782e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00006301759997 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008476800998 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008761910019 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008999742803 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008976496633 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008976679938 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008976796022 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008976719485 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008976700307 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008976689117 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190680705154373 ima = 9.49781678923641e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191183775530256 ima = 9.36897389637732e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.0000900526079 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009001458583 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009004601586 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000900531612 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009005448636 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009005433085 + charge after normalized = 8 + charge before normalized = 8.00009005440167 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009005440935 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191183775530256 ima = 9.36897389637732e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192358798675421 ima = 9.47349469729476e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009016572686 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009015600707 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009018879713 + charge after normalized = 8 + charge before normalized = 8.00009019281472 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009019286766 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000901923368 + charge after normalized = 8 + charge before normalized = 8.00009019239898 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009019240563 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192358798675421 ima = 9.47349469729476e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193019977307968 ima = 9.53445468511558e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009031557817 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000903191397 + charge after normalized = 8 + charge before normalized = 8.0000903388304 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009033778912 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009033660479 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009033661447 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009033663652 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000903366417 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193019977307968 ima = 9.53445468511558e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192831753280791 ima = 9.49021486259018e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00009050244316 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009051380951 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009051380763 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009050614347 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009050686053 + charge after normalized = 8 + charge before normalized = 8.00009050703811 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009050700296 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009050700225 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192831753280791 ima = 9.49021486259018e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192082057309349 ima = 9.38454948299224e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00009051057464 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009054316259 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000905324466 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009052064427 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009051875379 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009051928931 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009051924674 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009051924201 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009051924039 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192082057309349 ima = 9.38454948299224e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019201149767027 ima = 9.52063208704724e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00009011200524 + charge after normalized = 8 + charge before normalized = 8.00009017884694 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009016801029 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009015531878 + charge after normalized = 8 + charge before normalized = 8.000090151256 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009015135352 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009015127698 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009015127163 + charge after normalized = 8 + charge before normalized = 8.00009015126701 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019201149767027 ima = 9.52063208704724e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192682346083265 ima = 9.41065925843028e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008938001291 + charge after normalized = 8 + charge before normalized = 8.00008946609621 + charge after normalized = 8 + charge before normalized = 8.00008946029534 + charge after normalized = 8 + charge before normalized = 8.0000894504143 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000894467581 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008944644931 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008944636119 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008944635614 + charge after normalized = 8 + charge before normalized = 8.00008944635127 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192682346083265 ima = 9.41065925843028e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193091873316671 ima = 9.64059111610823e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008884364785 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008890090843 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008889986588 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008889595595 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008889472896 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008889446247 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008889442357 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008889442065 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193091873316671 ima = 9.64059111610823e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192965438427075 ima = 9.37771619940271e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999993 + total electron number from rho = 7.99999999999993 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000008 + charge after normalized = 8 + charge before normalized = 8.00008882302997 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008881041598 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008881453648 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008881879199 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008881903314 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008881901049 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008881901072 + charge after normalized = 8 + charge before normalized = 8.00008881901297 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192965438427075 ima = 9.37771619940271e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999993 + total electron number from rho = 7.99999999999993 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019213440962631 ima = 9.4576351779425e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999992 + charge after normalized = 8 + charge before normalized = 8.00008923840587 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008916890507 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008918171357 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008919193641 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008919497116 + charge after normalized = 8 + charge before normalized = 8.0000891951172 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008919516011 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008919516586 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019213440962631 ima = 9.4576351779425e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191181399093968 ima = 9.4582696244499e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00008966127831 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008958373404 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008960816402 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008962131063 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008962488573 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008962485115 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008962492196 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008962493311 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191181399093968 ima = 9.4582696244499e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191670804394602 ima = 9.57732710441167e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999995 + charge after normalized = 8 + charge before normalized = 8.00008995537979 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008990196324 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00008993314218 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008994438609 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008994684871 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008994657733 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008994666872 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000899466793 + charge after normalized = 8 + charge before normalized = 8.00008994668024 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191670804394602 ima = 9.57732710441167e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192444386397007 ima = 9.49809629329142e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00009023411693 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009020265438 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009022992299 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009023655131 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009023756476 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009023733708 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009023742984 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009023743669 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009023743786 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192444386397007 ima = 9.49809629329142e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019239012734213 ima = 9.46798092680671e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009056764754 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009054704275 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009056261276 + charge after normalized = 8 + charge before normalized = 8.00009056464892 + charge after normalized = 8 + charge before normalized = 8.00009056482349 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009056481989 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009056487627 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009056487861 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019239012734213 ima = 9.46798092680671e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191893205836004 ima = 9.44962475950935e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00009080724968 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009080368623 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009080845236 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009080864269 + charge after normalized = 8 + charge before normalized = 8.00009080840735 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009080834645 + charge after normalized = 8 + charge before normalized = 8.00009080832877 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009080833333 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191893205836004 ima = 9.44962475950935e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191723767162449 ima = 9.49615228814952e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.0000906327435 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009066592804 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000906685279 + charge after normalized = 8.00000000000004 + charge before normalized = 8.0000906677068 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009066712675 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009066632271 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009066622766 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009066622948 + charge after normalized = 8 + charge before normalized = 8.00009066622826 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191723767162449 ima = 9.49615228814952e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192361698878596 ima = 9.45260764715462e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009004777066 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009012582805 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009013052788 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009012977973 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009012871054 + charge after normalized = 8 + charge before normalized = 8.00009012706922 + charge after normalized = 8 + charge before normalized = 8.0000901269114 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009012691082 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009012690886 + charge after normalized = 8.00000000000003 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192361698878596 ima = 9.45260764715462e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193104977915123 ima = 9.4420249415856e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008926457274 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008936190913 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008936645385 + charge after normalized = 8 + charge before normalized = 8.0000893653731 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008936410861 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000893623731 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008936223395 + charge after normalized = 8 + charge before normalized = 8.00008936223108 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008936222957 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193104977915123 ima = 9.4420249415856e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193251959127304 ima = 9.43506643678823e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008872584678 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008878945139 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000887888 + charge after normalized = 8 + charge before normalized = 8.00008878578388 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000887845841 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008878396797 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008878394368 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008878394224 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193251959127304 ima = 9.43506643678823e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193025675446347 ima = 9.48220592055257e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00008875818089 + charge after normalized = 8 + charge before normalized = 8.00008875315658 + charge after normalized = 8 + charge before normalized = 8.00008874783421 + charge after normalized = 8 + charge before normalized = 8.00008874413541 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008874497569 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008874557477 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008874555485 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008874555178 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193025675446347 ima = 9.48220592055257e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192284311823382 ima = 9.54412735936972e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.0000891448815 + charge after normalized = 8 + charge before normalized = 8.00008909013299 + charge after normalized = 8 + charge before normalized = 8.00008909372326 + charge after normalized = 8 + charge before normalized = 8.00008909384251 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008909393216 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008909526304 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008909534138 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008909533937 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192284311823382 ima = 9.54412735936972e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191707899758953 ima = 9.61998715783316e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008956722153 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008950477361 + charge after normalized = 8.00000000000004 + charge before normalized = 8.0000895250417 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008952945051 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008953029021 + charge after normalized = 8 + charge before normalized = 8.00008953131243 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008953144109 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008953144604 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191707899758953 ima = 9.61998715783316e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192395430358073 ima = 9.59030073609406e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999994 + charge after normalized = 8 + charge before normalized = 8.00008988274062 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008983192479 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008986393463 + charge after normalized = 8 + charge before normalized = 8.00008987126701 + charge after normalized = 8 + charge before normalized = 8.00008987247419 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008987294495 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008987307313 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008987308097 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192395430358073 ima = 9.59030073609406e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192785692381574 ima = 9.51860791044008e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00009030204148 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009025658324 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000902864265 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009029431015 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009029532793 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009029552706 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009029561328 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009029561658 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192785692381574 ima = 9.51860791044008e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192430754743243 ima = 9.49043494246024e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00009083137128 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009078962377 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009080663594 + charge after normalized = 8 + charge before normalized = 8.00009081095218 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009081172856 + charge after normalized = 8 + charge before normalized = 8.00009081212046 + charge after normalized = 7.99999999999996 + charge before normalized = 8.0000908121673 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000908121708 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192430754743243 ima = 9.49043494246024e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191609343218739 ima = 9.48391595902116e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.0000911636822 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000911466812 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009114987234 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009114855602 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009114847301 + charge after normalized = 8 + charge before normalized = 8.00009114875646 + charge after normalized = 8 + charge before normalized = 8.00009114875387 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009114875447 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009114875625 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191609343218739 ima = 9.48391595902116e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191616217717333 ima = 9.39751433409244e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009091741894 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009095514359 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000909500628 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009094333561 + charge after normalized = 8 + charge before normalized = 8.00009094146804 + charge after normalized = 8.00000000000003 + charge before normalized = 8.0000909411204 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009094104631 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009094104137 + charge after normalized = 8 + charge before normalized = 8.0000909410404 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191616217717333 ima = 9.39751433409244e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192428241048373 ima = 9.46124417691838e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009011510378 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000902141259 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009020676059 + charge after normalized = 8 + charge before normalized = 8.00009019705324 + charge after normalized = 8 + charge before normalized = 8.00009019275277 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009019176808 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009019163186 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009019162134 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009019161673 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192428241048373 ima = 9.46124417691838e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193242960713114 ima = 9.40213987665398e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008916224239 + charge after normalized = 8 + charge before normalized = 8.00008928177256 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008927508855 + charge after normalized = 8 + charge before normalized = 8.00008926468615 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008926050013 + charge after normalized = 8 + charge before normalized = 8.00008925955021 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008925941163 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008925940258 + charge after normalized = 8 + charge before normalized = 8.00008925939955 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193242960713114 ima = 9.40213987665398e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193369260511307 ima = 9.42612072773253e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00008863979196 + charge after normalized = 8 + charge before normalized = 8.00008871116426 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008870474595 + charge after normalized = 8.00000000000003 + charge before normalized = 8.0000886989052 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008869691855 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008869671428 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008869668826 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008869668453 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008869668448 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193369260511307 ima = 9.42612072773253e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193035812602666 ima = 9.39896533292268e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008867478351 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008866589459 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000886676761 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008867237529 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008867186193 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008867174567 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008867172303 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008867172172 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008867172246 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193035812602666 ima = 9.39896533292268e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192058602685984 ima = 9.42868648526744e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00008908763758 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000890290469 + charge after normalized = 8 + charge before normalized = 8.00008904928893 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008906217206 + charge after normalized = 8 + charge before normalized = 8.00008906477009 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008906420568 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008906423127 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008906423746 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008906423907 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192058602685984 ima = 9.42868648526744e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192046636070358 ima = 9.43454542727178e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008944670839 + charge after normalized = 8 + charge before normalized = 8.00008938008075 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008941729804 + charge after normalized = 8 + charge before normalized = 8.00008943402119 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008943829536 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008943751385 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008943759428 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008943761181 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192046636070358 ima = 9.43454542727178e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192923937065164 ima = 9.45883387298591e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00008980481845 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008974157861 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008978123929 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008979755726 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008980147463 + charge after normalized = 8 + charge before normalized = 8.00008980094851 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008980107354 + charge after normalized = 8 + charge before normalized = 8.0000898010907 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008980109209 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192923937065164 ima = 9.45883387298591e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193187330501353 ima = 9.36338254468051e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009041457213 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009034873391 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009037533269 + charge after normalized = 8 + charge before normalized = 8.00009038788623 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009039044647 + charge after normalized = 8 + charge before normalized = 8.00009039056214 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000903906666 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009039066809 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009039067086 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193187330501353 ima = 9.36338254468051e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192533204445176 ima = 9.44416031811583e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00009110398758 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009104531382 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009105685985 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009106117368 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009106265457 + charge after normalized = 8 + charge before normalized = 8.00009106344113 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009106347462 + charge after normalized = 8 + charge before normalized = 8.00009106347541 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009106347778 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192533204445176 ima = 9.44416031811583e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191648946927626 ima = 9.46251416217844e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009140857424 + charge after normalized = 8 + charge before normalized = 8.00009138881117 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009139057039 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009138911531 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009138902553 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009138957848 + charge after normalized = 8 + charge before normalized = 8.00009138960499 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009138960437 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009138960539 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191648946927626 ima = 9.46251416217844e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191966985331329 ima = 9.4501794617508e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.0000910101584 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009105909717 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009105838145 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009105367935 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009105178036 + charge after normalized = 8 + charge before normalized = 8.00009105131012 + charge after normalized = 8.00000000000002 + charge before normalized = 8.000091051243 + charge after normalized = 8 + charge before normalized = 8.00009105123667 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009105123473 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191966985331329 ima = 9.4501794617508e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193075747818362 ima = 9.36653910777172e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00009005870962 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009017144132 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009017107891 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009016471172 + charge after normalized = 8 + charge before normalized = 8.00009016121225 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009015993239 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009015978775 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009015978271 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009015977938 + charge after normalized = 7.99999999999996 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193075747818362 ima = 9.36653910777172e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193427917324954 ima = 9.29379443589316e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00008912188079 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008924865419 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008924621225 + charge after normalized = 8 + charge before normalized = 8.00008923757073 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008923371718 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000892327365 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008923259126 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008923258859 + charge after normalized = 8 + charge before normalized = 8.00008923258768 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193427917324954 ima = 9.29379443589316e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193260076897909 ima = 9.44049008261805e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008867795809 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008875481579 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008874715667 + charge after normalized = 8 + charge before normalized = 8.00008873780148 + charge after normalized = 8 + charge before normalized = 8.00008873475818 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008873476477 + charge after normalized = 8 + charge before normalized = 8.0000887346428 + charge after normalized = 8 + charge before normalized = 8.00008873463667 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193260076897909 ima = 9.44049008261805e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192763694347309 ima = 9.40166203434717e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00008866821716 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008867520734 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008866997581 + charge after normalized = 8 + charge before normalized = 8.00008866072289 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00008866189333 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008866225347 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008866222589 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008866222047 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008866221968 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192763694347309 ima = 9.40166203434717e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192588210520144 ima = 9.49267862952954e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000006 + charge after normalized = 8 + charge before normalized = 8.00008894657613 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008891184485 + charge after normalized = 8 + charge before normalized = 8.00008892172739 + charge after normalized = 7.99999999999998 + charge before normalized = 8.000088919704 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008891911525 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008892002674 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008892010594 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008892010262 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008892010378 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192588210520144 ima = 9.49267862952954e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193270087791346 ima = 9.36366537063379e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999993 + charge after normalized = 8 + charge before normalized = 8.00008931231554 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008926088818 + charge after normalized = 8 + charge before normalized = 8.00008928773762 + charge after normalized = 8 + charge before normalized = 8.00008929189815 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008929205015 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008929279242 + charge after normalized = 8 + charge before normalized = 8.00008929293687 + charge after normalized = 8 + charge before normalized = 8.00008929294059 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193270087791346 ima = 9.36366537063379e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193900354360045 ima = 9.47196117118172e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00008988818192 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008982043446 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008985339533 + charge after normalized = 8 + charge before normalized = 8.00008986411517 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008986544208 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008986601075 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008986616821 + charge after normalized = 8 + charge before normalized = 8.00008986617262 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008986617615 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193900354360045 ima = 9.47196117118172e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193587564393109 ima = 9.3889939857772e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.0000000000001 + charge after normalized = 8 + charge before normalized = 8.00009072571433 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009064127925 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009066880669 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009068370932 + charge after normalized = 8 + charge before normalized = 8.00009068640383 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009068664913 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009068675485 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009068676472 + charge after normalized = 8 + charge before normalized = 8.00009068676689 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193587564393109 ima = 9.3889939857772e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192282508672326 ima = 9.29696593832033e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009152232984 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009144435171 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009146503153 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009147653194 + charge after normalized = 7.99999999999999 + charge before normalized = 8.000091480127 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009148019546 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000914802729 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009148028474 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009148028871 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192282508672326 ima = 9.29696593832033e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191320445129717 ima = 9.43160015323376e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999994 + charge after normalized = 8 + charge before normalized = 8.00009177578331 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009174462577 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009175803257 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009176790066 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009176782229 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009176712659 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009176710108 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009176710538 + charge after normalized = 8 + charge before normalized = 8.00009176710768 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191320445129717 ima = 9.43160015323376e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191890973598519 ima = 9.26842981536901e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009115992586 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009120387772 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009120882235 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009121278671 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009121315563 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009121129422 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009121116438 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000912111576 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009121115717 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191890973598519 ima = 9.26842981536901e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192678085252302 ima = 9.46421351363562e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000007 + charge after normalized = 8 + charge before normalized = 8.00009012624471 + charge after normalized = 8 + charge before normalized = 8.00009023452953 + charge after normalized = 8 + charge before normalized = 8.00009023253556 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009023066881 + charge after normalized = 8 + charge before normalized = 8.00009022905423 + charge after normalized = 8 + charge before normalized = 8.00009022691523 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009022673911 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009022672723 + charge after normalized = 8 + charge before normalized = 8.00009022672493 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192678085252302 ima = 9.46421351363562e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192883343523626 ima = 9.37932992729913e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00008916358139 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008927974527 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008927183167 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008926335645 + charge after normalized = 8 + charge before normalized = 8.00008926074028 + charge after normalized = 8 + charge before normalized = 8.00008925958147 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008925948762 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008925947765 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008925947732 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192883343523626 ima = 9.37932992729913e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192847813632458 ima = 9.38420130615111e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.0000886723285 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008873714333 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008872627533 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000887193854 + charge after normalized = 8 + charge before normalized = 8.00008871742837 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008871731412 + charge after normalized = 8 + charge before normalized = 8.00008871723312 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008871722575 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008871722558 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192847813632458 ima = 9.38420130615111e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192525568851486 ima = 9.37122719885261e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008865717612 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008866311081 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008866690709 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008866568021 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008866590927 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000886658371 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008866581003 + charge after normalized = 8 + charge before normalized = 8.00008866580675 + charge after normalized = 8 + charge before normalized = 8.00008866580639 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192525568851486 ima = 9.37122719885261e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192367863127793 ima = 9.42065998557895e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008881047549 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008878352444 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008881247665 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008881916537 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008881949478 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008881921374 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008881925806 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008881926282 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008881926354 + charge after normalized = 8.00000000000007 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192367863127793 ima = 9.42065998557895e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193342623009013 ima = 9.59860175141767e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000009 + charge after normalized = 8 + charge before normalized = 8.00008915352251 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008910624845 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008915120318 + charge after normalized = 8 + charge before normalized = 8.00008916162318 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008916309519 + charge after normalized = 8 + charge before normalized = 8.00008916307026 + charge after normalized = 8 + charge before normalized = 8.00008916316812 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008916318116 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008916318612 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193342623009013 ima = 9.59860175141767e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193734520357862 ima = 9.34320745869452e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.0000899759693 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008990422274 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008994257472 + charge after normalized = 8 + charge before normalized = 8.00008995674218 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008995806002 + charge after normalized = 8 + charge before normalized = 8.00008995860291 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008995869021 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008995869103 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008995869321 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193734520357862 ima = 9.34320745869452e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193018932765956 ima = 9.35793485314207e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.0000910452305 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009095929664 + charge after normalized = 8 + charge before normalized = 8.00009098227541 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009099112485 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009099206969 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009099361191 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009099369014 + charge after normalized = 8 + charge before normalized = 8.00009099369108 + charge after normalized = 8 + charge before normalized = 8.00009099369363 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193018932765956 ima = 9.35793485314207e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191761328175679 ima = 9.31314394409748e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009183338869 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009176904182 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009177961198 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009177939341 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009177897554 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009178058085 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000917806911 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009178069271 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009178069406 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191761328175679 ima = 9.31314394409748e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191118650669079 ima = 9.41385413986392e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.0000919464857 + charge after normalized = 8 + charge before normalized = 8.00009194562416 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009194735901 + charge after normalized = 8 + charge before normalized = 8.00009193898297 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000919395858 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009194001141 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009194005211 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009194004309 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000919400433 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191118650669079 ima = 9.41385413986392e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191892350667929 ima = 9.3585958360283e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009117506474 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009125473405 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009125104659 + charge after normalized = 8.00000000000001 + charge before normalized = 8.000091243036 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009123922856 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009123869915 + charge after normalized = 8 + charge before normalized = 8.0000912386399 + charge after normalized = 8 + charge before normalized = 8.00009123862393 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009123862079 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191892350667929 ima = 9.3585958360283e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192598794162009 ima = 9.36847678529488e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.0000900228229 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009015277016 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000901460099 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009013633766 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009013228222 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009013126945 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009013113776 + charge after normalized = 8.00000000000001 + charge before normalized = 8.000090131126 + charge after normalized = 8 + charge before normalized = 8.00009013112148 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192598794162009 ima = 9.36847678529488e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192591058776818 ima = 9.41763720933569e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00008913453313 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008925134858 + charge after normalized = 8 + charge before normalized = 8.00008924255134 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008923348598 + charge after normalized = 7.99999999999996 + charge before normalized = 8.0000892309372 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008923013431 + charge after normalized = 8 + charge before normalized = 8.00008922997514 + charge after normalized = 8 + charge before normalized = 8.00008922997152 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008922997176 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192591058776818 ima = 9.41763720933569e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019227729690435 ima = 9.39277854522627e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00008872607995 + charge after normalized = 8 + charge before normalized = 8.00008878476835 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008878050962 + charge after normalized = 8 + charge before normalized = 8.00008877668741 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008877605879 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008877550595 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000887753751 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008877537379 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008877537323 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019227729690435 ima = 9.39277854522627e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192096274027379 ima = 9.34988331413205e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008851734352 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008852337731 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008853632044 + charge after normalized = 8 + charge before normalized = 8.00008853893022 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000885387927 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008853830454 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008853826151 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008853826242 + charge after normalized = 8 + charge before normalized = 8.00008853826223 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192096274027379 ima = 9.34988331413205e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192545761881376 ima = 9.44528600396321e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00008866680732 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008863783051 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00008867067907 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008867880431 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008867871698 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008867833043 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008867839941 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008867840354 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008867840437 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192545761881376 ima = 9.44528600396321e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193619600526322 ima = 9.41673503571871e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00008915847233 + charge after normalized = 8 + charge before normalized = 8.00008909513591 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008913733261 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008914957252 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008915131924 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008915126696 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008915143512 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008915144043 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008915144411 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193619600526322 ima = 9.41673503571871e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193667363956458 ima = 9.37907411174695e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009020148125 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009010348272 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009014023397 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009015889416 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009016044787 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009016154551 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009016167745 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009016169159 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009016169486 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193667363956458 ima = 9.37907411174695e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192397890440142 ima = 9.46245109065838e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00009148174356 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009137442972 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009140511121 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009142239642 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009142592476 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009142633771 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009142645887 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009142647209 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009142647957 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192397890440142 ima = 9.46245109065838e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191192962250718 ima = 9.35367684571406e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00009232360508 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009225334507 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009228152369 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009229224633 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009229524836 + charge after normalized = 8 + charge before normalized = 8.0000922950811 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009229515913 + charge after normalized = 8 + charge before normalized = 8.00009229517091 + charge after normalized = 8 + charge before normalized = 8.00009229517571 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191192962250718 ima = 9.35367684571406e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191756820372419 ima = 9.45372158281674e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00009223754133 + charge after normalized = 8 + charge before normalized = 8.00009224337016 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009226511007 + charge after normalized = 8 + charge before normalized = 8.00009227350421 + charge after normalized = 8 + charge before normalized = 8.00009227244392 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009227112736 + charge after normalized = 8 + charge before normalized = 8.00009227107552 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009227107634 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009227107876 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191756820372419 ima = 9.45372158281674e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193034453690372 ima = 9.39501767596872e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009121714381 + charge after normalized = 8 + charge before normalized = 8.00009130365473 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009131200633 + charge after normalized = 8.00000000000004 + charge before normalized = 8.0000913149458 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009131413188 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009131176975 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009131163477 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009131162092 + charge after normalized = 8.00000000000006 + charge before normalized = 8.00009131161942 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193034453690372 ima = 9.39501767596872e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193284934508255 ima = 9.47287718945627e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009003696865 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009016747672 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009016260699 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009015595005 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009015273296 + charge after normalized = 8 + charge before normalized = 8.00009015113544 + charge after normalized = 8 + charge before normalized = 8.00009015107487 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009015106712 + charge after normalized = 8 + charge before normalized = 8.00009015106366 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193284934508255 ima = 9.47287718945627e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192961861118124 ima = 9.51060766687036e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008917668758 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00008929207688 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000892752717 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008926040149 + charge after normalized = 8 + charge before normalized = 8.0000892563536 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008925627236 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008925612525 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008925611295 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008925610915 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192961861118124 ima = 9.51060766687036e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192711572678577 ima = 9.44397789974599e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00008868906418 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008875649033 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008874089956 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008872806082 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008872502766 + charge after normalized = 8 + charge before normalized = 8.00008872569052 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008872560764 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008872559309 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008872559177 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192711572678577 ima = 9.44397789974599e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192812885621867 ima = 9.3039324229145e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008843713166 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008845961148 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008846690852 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000884595395 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00008846003933 + charge after normalized = 8 + charge before normalized = 8.00008846047553 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008846049899 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008846049327 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008846049211 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192812885621867 ima = 9.3039324229145e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193470045333791 ima = 9.42086984821603e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008851618978 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008849311016 + charge after normalized = 8 + charge before normalized = 8.0000885289047 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008853192446 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008853183799 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008853222646 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008853232863 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008853233287 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008853233279 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193470045333791 ima = 9.42086984821603e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193836956234217 ima = 9.32800555491891e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00008914872989 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008907026451 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008911616037 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008913023424 + charge after normalized = 8 + charge before normalized = 8.00008913151778 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008913219953 + charge after normalized = 8 + charge before normalized = 8.00008913231742 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008913231644 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008913232025 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193836956234217 ima = 9.32800555491891e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193132611492552 ima = 9.29897953689159e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00009044939038 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009032991261 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009036839852 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009038830081 + charge after normalized = 8 + charge before normalized = 8.00009039056587 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009039197425 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000903921025 + charge after normalized = 8 + charge before normalized = 8.00009039210875 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009039211458 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193132611492552 ima = 9.29897953689159e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192057165306464 ima = 9.32494327421531e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999995 + total electron number from rho = 7.99999999999995 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00009184783256 + charge after normalized = 8 + charge before normalized = 8.00009173455298 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009176612292 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009177840551 + charge after normalized = 8 + charge before normalized = 8.00009178042384 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009178203947 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009178221331 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009178222199 + charge after normalized = 8 + charge before normalized = 8.00009178222858 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192057165306464 ima = 9.32494327421531e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999995 + total electron number from rho = 7.99999999999995 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191495221514146 ima = 9.35013281901442e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999989 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009254205465 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009248979731 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009251471447 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009251606964 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009251579849 + charge after normalized = 8 + charge before normalized = 8.00009251666038 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009251675048 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009251676033 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009251676164 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191495221514146 ima = 9.35013281901442e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192144146814678 ima = 9.32460611635663e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009221466151 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009225355603 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009226616866 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009226032103 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009225864467 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000922582468 + charge after normalized = 8 + charge before normalized = 8.00009225822298 + charge after normalized = 8.00000000000005 + charge before normalized = 8.00009225821919 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009225821742 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192144146814678 ima = 9.32460611635663e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192894638306186 ima = 9.35768030214325e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009118333064 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009130129477 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009129891099 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009129108088 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009128646028 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000912852959 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009128518232 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009128516811 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009128516559 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192894638306186 ima = 9.35768030214325e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193010002488868 ima = 9.3601739349332e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00009004597093 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009018929854 + charge after normalized = 8 + charge before normalized = 8.00009017722932 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009016539512 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009016140804 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009016045811 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009016037436 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009016036374 + charge after normalized = 8 + charge before normalized = 8.00009016036138 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193010002488868 ima = 9.3601739349332e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193361444891543 ima = 9.38872929946555e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008911415539 + charge after normalized = 8 + charge before normalized = 8.00008922727799 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008921450423 + charge after normalized = 8 + charge before normalized = 8.00008920777304 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008920630478 + charge after normalized = 8 + charge before normalized = 8.00008920498558 + charge after normalized = 8 + charge before normalized = 8.00008920483993 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008920483033 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008920483015 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193361444891543 ima = 9.38872929946555e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193059059607237 ima = 9.42287165870916e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00008851075164 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008857827835 + charge after normalized = 7.99999999999996 + charge before normalized = 8.0000885834112 + charge after normalized = 8 + charge before normalized = 8.00008858581769 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008858693323 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000885851439 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008858500991 + charge after normalized = 8 + charge before normalized = 8.00008858500762 + charge after normalized = 8 + charge before normalized = 8.00008858500813 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193059059607237 ima = 9.42287165870916e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192883775348942 ima = 9.35797384552929e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000005 + total electron number from rho = 8.00000000000005 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00008806719289 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008809010475 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008812312584 + charge after normalized = 8 + charge before normalized = 8.00008813434958 + charge after normalized = 8.00000000000004 + charge before normalized = 8.0000881349241 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008813303285 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008813299942 + charge after normalized = 8 + charge before normalized = 8.00008813300436 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008813300502 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192883775348942 ima = 9.35797384552929e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000005 + total electron number from rho = 8.00000000000005 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193462984746197 ima = 9.44638559513012e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00008825247089 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008821624809 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000882670835 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008828186428 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008828383771 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008828260823 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008828271669 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008828273177 + charge after normalized = 8.00000000000003 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193462984746197 ima = 9.44638559513012e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194126876688274 ima = 9.65813956278373e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008924731067 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008914253041 + charge after normalized = 8 + charge before normalized = 8.00008918609654 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008920872808 + charge after normalized = 8 + charge before normalized = 8.00008921250039 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008921255598 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008921275296 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008921275764 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008921276222 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194126876688274 ima = 9.65813956278373e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193302514661613 ima = 9.30011110040854e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009086812728 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000907231981 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000907563362 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009077955894 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009078408191 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009078505368 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009078514504 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009078514663 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009078515481 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193302514661613 ima = 9.30011110040854e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191961972293115 ima = 9.50406403223021e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00009223156389 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009210818999 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000921392038 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009215372768 + charge after normalized = 8 + charge before normalized = 8.00009215678593 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009215830447 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009215849994 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009215851216 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000921585196 + charge after normalized = 8.00000000000003 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191961972293115 ima = 9.50406403223021e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019160714674691 ima = 9.40955868925278e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000006 + charge after normalized = 8 + charge before normalized = 8.00009279556642 + charge after normalized = 8 + charge before normalized = 8.00009274932247 + charge after normalized = 8 + charge before normalized = 8.00009278046033 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009278450344 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009278507577 + charge after normalized = 8 + charge before normalized = 8.00009278546432 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009278556823 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009278557587 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009278557844 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019160714674691 ima = 9.40955868925278e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192604830109628 ima = 9.42733232018279e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000007 + charge after normalized = 8 + charge before normalized = 8.00009231876698 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009237078416 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009239063037 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009238950146 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009238777647 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009238670315 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009238665554 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009238664961 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009238664632 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192604830109628 ima = 9.42733232018279e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193170738378936 ima = 9.52439648593059e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00009125106888 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009137933924 + charge after normalized = 8 + charge before normalized = 8.00009137985776 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009137384564 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000913694053 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009136791115 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009136782155 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009136781215 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009136780925 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193170738378936 ima = 9.52439648593059e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193256067364474 ima = 9.49547636536275e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000006 + charge after normalized = 8 + charge before normalized = 8.00009011427579 + charge after normalized = 8 + charge before normalized = 8.00009026679069 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009025071517 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009023276233 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009022730259 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009022652865 + charge after normalized = 8 + charge before normalized = 8.00009022634666 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009022632704 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009022632637 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193256067364474 ima = 9.49547636536275e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193103498335903 ima = 9.42794857260252e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00008917563418 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008930907531 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008928435088 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008926367525 + charge after normalized = 8 + charge before normalized = 8.00008925729481 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008925730888 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008925712715 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008925709649 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000892570949 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193103498335903 ima = 9.42794857260252e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192993192729633 ima = 9.45631908648185e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008834501019 + charge after normalized = 8 + charge before normalized = 8.00008844467693 + charge after normalized = 8 + charge before normalized = 8.00008843141752 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008841564775 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008841111668 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008841123592 + charge after normalized = 8 + charge before normalized = 8.00008841114634 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000884111233 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008841112252 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192993192729633 ima = 9.45631908648185e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193351360092205 ima = 9.64892220188623e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008786417111 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008791033459 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008792439652 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008791678322 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008791603652 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008791612965 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008791615396 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008791614551 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008791614342 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193351360092205 ima = 9.64892220188623e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193951657118523 ima = 9.56999476814336e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008819481977 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008815069364 + charge after normalized = 8 + charge before normalized = 8.00008818970548 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008819567644 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008819609206 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008819654269 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008819667698 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008819668064 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193951657118523 ima = 9.56999476814336e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193497972584098 ima = 9.60858891599139e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008947453174 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008933583864 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008937787899 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008940356923 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008940753522 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008940831613 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008940844699 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008940843987 + charge after normalized = 8 + charge before normalized = 8.00008940844424 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193497972584098 ima = 9.60858891599139e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192082917894181 ima = 9.49297462769633e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009119746547 + charge after normalized = 8 + charge before normalized = 8.00009102151161 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009106418995 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009109613172 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000911029334 + charge after normalized = 8 + charge before normalized = 8.00009110390059 + charge after normalized = 8 + charge before normalized = 8.00009110411253 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009110412436 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009110413585 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192082917894181 ima = 9.49297462769633e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190798872925866 ima = 9.49150456256038e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.0000924698366 + charge after normalized = 8 + charge before normalized = 8.00009233509801 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009238017945 + charge after normalized = 8 + charge before normalized = 8.0000924045639 + charge after normalized = 8.00000000000005 + charge before normalized = 8.00009241118946 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009241156558 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009241174669 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009241176358 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009241177342 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190798872925866 ima = 9.49150456256038e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019107758599824 ima = 9.56909713029653e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009282216246 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009277778625 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009281894194 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000928310652 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009283344493 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009283263797 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009283268386 + charge after normalized = 8.00000000000006 + charge before normalized = 8.0000928327009 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009283270441 + charge after normalized = 8.00000000000004 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019107758599824 ima = 9.56909713029653e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192007477718897 ima = 9.5220030277845e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009222677988 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009227935851 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009229879009 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009230226627 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000923018941 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009230019594 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009230011542 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000923001185 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009230011848 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192007477718897 ima = 9.5220030277845e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192632989436567 ima = 9.52713894110685e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009117085633 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009128991781 + charge after normalized = 8 + charge before normalized = 8.00009128356633 + charge after normalized = 8.00000000000003 + charge before normalized = 8.0000912773453 + charge after normalized = 8 + charge before normalized = 8.00009127419002 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009127269795 + charge after normalized = 8 + charge before normalized = 8.00009127260109 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009127259498 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009127259425 + charge after normalized = 8.00000000000003 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192632989436567 ima = 9.52713894110685e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192950525659667 ima = 9.56774684618478e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009009850176 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009023922947 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009021777484 + charge after normalized = 8 + charge before normalized = 8.00009020233144 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009019825442 + charge after normalized = 8 + charge before normalized = 8.00009019748573 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009019739877 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009019737676 + charge after normalized = 8 + charge before normalized = 8.00009019737541 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192950525659667 ima = 9.56774684618478e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192778000663302 ima = 9.38686911436475e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008906076678 + charge after normalized = 8 + charge before normalized = 8.00008919583587 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008917745677 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008916567126 + charge after normalized = 8 + charge before normalized = 8.00008916232156 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008916115859 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000891609853 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008916096531 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008916096202 + charge after normalized = 8.00000000000003 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192778000663302 ima = 9.38686911436475e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193033199947266 ima = 9.34627577796686e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000007 + charge after normalized = 8 + charge before normalized = 8.00008806300198 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008817577274 + charge after normalized = 8 + charge before normalized = 8.00008818206616 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008817853206 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000881771091 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008817541932 + charge after normalized = 8 + charge before normalized = 8.00008817529504 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008817528438 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008817528301 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193033199947266 ima = 9.34627577796686e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193833930237275 ima = 9.39766191544655e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008757201023 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008762534715 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008766158749 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008766428157 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008766423653 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000876627751 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008766277847 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008766278124 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008766278062 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193833930237275 ima = 9.39766191544655e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194140020999701 ima = 9.48422663214104e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.000088047638 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008799980276 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000880469392 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008805684493 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008805821446 + charge after normalized = 8 + charge before normalized = 8.00008805803155 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008805816661 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008805816965 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194140020999701 ima = 9.48422663214104e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193281752317809 ima = 9.54776434939914e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00008953359871 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008939368672 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008942828499 + charge after normalized = 8 + charge before normalized = 8.00008944999539 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008945315744 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008945457556 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008945469405 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008945468518 + charge after normalized = 8 + charge before normalized = 8.00008945469242 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193281752317809 ima = 9.54776434939914e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191844794197265 ima = 9.46058455406821e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009132567518 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009116003765 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009119035447 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009120956032 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009121304634 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009121542126 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009121570241 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009121570998 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009121571763 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191844794197265 ima = 9.46058455406821e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190993996157004 ima = 9.43263890739718e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009255782666 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009244286161 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009247486194 + charge after normalized = 8 + charge before normalized = 8.0000924854718 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009248729587 + charge after normalized = 8 + charge before normalized = 8.00009248912371 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009248939292 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009248940393 + charge after normalized = 8 + charge before normalized = 8.00009248940903 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190993996157004 ima = 9.43263890739718e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191728055126099 ima = 9.46230946249129e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000006 + charge after normalized = 8 + charge before normalized = 8.00009283961568 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009281713793 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009284727218 + charge after normalized = 8 + charge before normalized = 8.00009284797317 + charge after normalized = 8.00000000000005 + charge before normalized = 8.00009284759638 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009284794896 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000928480595 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009284806635 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009284806779 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191728055126099 ima = 9.46230946249129e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192219183155595 ima = 9.4423446241505e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009228122991 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009234787666 + charge after normalized = 8 + charge before normalized = 8.00009236050548 + charge after normalized = 8 + charge before normalized = 8.00009235830714 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009235605883 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009235518963 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009235512774 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009235512616 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009235512477 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192219183155595 ima = 9.4423446241505e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192298917394578 ima = 9.54399072515755e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009133296251 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009145325951 + charge after normalized = 8 + charge before normalized = 8.0000914442384 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009143633332 + charge after normalized = 8 + charge before normalized = 8.0000914333281 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009143201599 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009143192989 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009143193108 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009143193296 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192298917394578 ima = 9.54399072515755e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192297240453604 ima = 9.41924341476154e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009017335719 + charge after normalized = 8 + charge before normalized = 8.00009031044814 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009028858426 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009027479491 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009027134429 + charge after normalized = 8 + charge before normalized = 8.00009027005161 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009026980585 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009026978329 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009026978256 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192297240453604 ima = 9.41924341476154e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192257196478075 ima = 9.40413141712971e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999995 + total electron number from rho = 7.99999999999995 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000007 + charge after normalized = 8 + charge before normalized = 8.00008898101389 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008911985132 + charge after normalized = 8 + charge before normalized = 8.00008910040934 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008908808384 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008908453574 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008908299686 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008908277085 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008908274503 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000890827431 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192257196478075 ima = 9.40413141712971e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999995 + total electron number from rho = 7.99999999999995 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192864815908204 ima = 9.39057005281468e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008785078086 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00008796876746 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008796770375 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008796104025 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008795867835 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008795718314 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008795704956 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008795703131 + charge after normalized = 8 + charge before normalized = 8.00008795703134 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192864815908204 ima = 9.39057005281468e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999996 + total electron number from rho = 7.99999999999996 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193912253189164 ima = 9.38482565596357e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00008743948653 + charge after normalized = 8 + charge before normalized = 8.00008748120205 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000875045394 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000875037899 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000875034107 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008750275438 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008750277424 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008750277294 + charge after normalized = 8 + charge before normalized = 8.0000875027716 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193912253189164 ima = 9.38482565596357e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194193222933987 ima = 9.42911805538853e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00008814788018 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008806918236 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008810516714 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008811713059 + charge after normalized = 8 + charge before normalized = 8.00008811883878 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008811935826 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008811947397 + charge after normalized = 8 + charge before normalized = 8.0000881194701 + charge after normalized = 8 + charge before normalized = 8.00008811947279 + charge after normalized = 7.99999999999995 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194193222933987 ima = 9.42911805538853e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193178330456393 ima = 9.45972421125694e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008977617867 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008960643705 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008964361 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008967210072 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008967720386 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008967835487 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008967849634 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008967849885 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008967850706 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193178330456393 ima = 9.45972421125694e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191838264348872 ima = 9.36354625471037e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00009153172669 + charge after normalized = 8 + charge before normalized = 8.00009135574316 + charge after normalized = 8 + charge before normalized = 8.00009139879409 + charge after normalized = 8 + charge before normalized = 8.0000914297569 + charge after normalized = 8 + charge before normalized = 8.00009143669763 + charge after normalized = 7.99999999999999 + charge before normalized = 8.000091437685 + charge after normalized = 8 + charge before normalized = 8.00009143791943 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009143792921 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000914379403 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191838264348872 ima = 9.36354625471037e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191427970685962 ima = 9.58060782276682e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 4 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00009261018077 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009250189686 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009254959149 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009257126663 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009257698804 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009257694565 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009257712205 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009257713258 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009257714013 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191427970685962 ima = 9.58060782276682e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192125032322965 ima = 9.40096178868123e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999992 + charge after normalized = 8 + charge before normalized = 8.00009266353913 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000926490386 + charge after normalized = 8 + charge before normalized = 8.00009268926627 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009269872404 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009269923899 + charge after normalized = 8 + charge before normalized = 8.00009269818334 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009269821963 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000926982309 + charge after normalized = 8 + charge before normalized = 8.00009269823258 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192125032322965 ima = 9.40096178868123e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192599433294884 ima = 9.28015143847009e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009208833184 + charge after normalized = 8 + charge before normalized = 8.0000921532946 + charge after normalized = 8 + charge before normalized = 8.00009216424084 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009216453218 + charge after normalized = 8 + charge before normalized = 8.00009216293282 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009216161073 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009216153532 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000921615403 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009216154118 + charge after normalized = 8.00000000000004 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192599433294884 ima = 9.28015143847009e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192747229898597 ima = 9.36289919895822e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009121050246 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009132591594 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009130965751 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009129667104 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009129234908 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009129188719 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009129177264 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009129176201 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009129176132 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192747229898597 ima = 9.36289919895822e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192789829082809 ima = 9.30333580194353e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009007687421 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009022131574 + charge after normalized = 8 + charge before normalized = 8.00009019264475 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00009017233343 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00009016674624 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009016612852 + charge after normalized = 8 + charge before normalized = 8.00009016592653 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009016590078 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009016589407 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192789829082809 ima = 9.30333580194353e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192988421282766 ima = 9.41258363618493e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00008880233771 + charge after normalized = 8 + charge before normalized = 8.00008896015779 + charge after normalized = 8 + charge before normalized = 8.00008893900934 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008892248353 + charge after normalized = 8 + charge before normalized = 8.00008891749169 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008891643282 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008891625017 + charge after normalized = 8 + charge before normalized = 8.00008891622657 + charge after normalized = 8 + charge before normalized = 8.00008891621934 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192988421282766 ima = 9.41258363618493e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193852486111018 ima = 9.26889742605826e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008762044515 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000877480626 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008774963878 + charge after normalized = 8 + charge before normalized = 8.00008774248953 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008773988574 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008773870156 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008773860853 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008773859284 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008773859042 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193852486111018 ima = 9.26889742605826e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194433282617405 ima = 9.38272849914929e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00008726934467 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008729957624 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008732779071 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008732826768 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008732811332 + charge after normalized = 8 + charge before normalized = 8.00008732761598 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008732764772 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008732765042 + charge after normalized = 8 + charge before normalized = 8.0000873276494 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194433282617405 ima = 9.38272849914929e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193762818343192 ima = 9.28025848050885e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999992 + charge after normalized = 8 + charge before normalized = 8.00008818584966 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008809004791 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000881260205 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008814108791 + charge after normalized = 8 + charge before normalized = 8.00008814330488 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008814406276 + charge after normalized = 8 + charge before normalized = 8.00008814417205 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008814417219 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008814417654 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193762818343192 ima = 9.28025848050885e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192337080009136 ima = 9.28962490787567e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00008993223874 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008975786242 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008979302681 + charge after normalized = 8 + charge before normalized = 8.00008981829786 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008982257012 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008982433037 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008982458721 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008982459406 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008982460247 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192337080009136 ima = 9.28962490787567e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191286287962898 ima = 9.32605514257053e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00009155336487 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009138860498 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009142657996 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009144905303 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009145328489 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000914550637 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009145537427 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009145538508 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009145539327 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191286287962898 ima = 9.32605514257053e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191614900721105 ima = 9.26512504847887e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00009241010286 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009231864978 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009235700586 + charge after normalized = 8 + charge before normalized = 8.00009236908687 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000923712305 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009237206772 + charge after normalized = 8.00000000000004 + charge before normalized = 8.0000923722962 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009237230396 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009237230823 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191614900721105 ima = 9.26512504847887e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192381468991494 ima = 9.4483809980864e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009241708494 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009241351355 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009244196456 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009244299407 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009244238137 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009244217032 + charge after normalized = 8.00000000000002 + charge before normalized = 8.000092442241 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009244224258 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009244224361 + charge after normalized = 8.00000000000003 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192381468991494 ima = 9.4483809980864e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192677822211179 ima = 9.3500960149055e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009193589026 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009200128878 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009200400733 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009200086681 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000919982365 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009199753055 + charge after normalized = 8 + charge before normalized = 8.00009199748881 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009199748854 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009199748889 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192677822211179 ima = 9.3500960149055e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192661496455602 ima = 9.31552529903254e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00009112695187 + charge after normalized = 8 + charge before normalized = 8.00009123771879 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009122115757 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009121024577 + charge after normalized = 8 + charge before normalized = 8.00009120721904 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009120600247 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009120582938 + charge after normalized = 8 + charge before normalized = 8.00009120581966 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009120581822 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192661496455602 ima = 9.31552529903254e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192709188868337 ima = 9.47318573155399e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00008999419172 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009013977269 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000901174631 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009010431995 + charge after normalized = 8 + charge before normalized = 8.00009010092544 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009009899905 + charge after normalized = 8 + charge before normalized = 8.00009009871693 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000900986982 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009009869518 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192709188868337 ima = 9.47318573155399e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193373555963633 ima = 9.4091734980327e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008858227331 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008874467664 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008873046524 + charge after normalized = 8 + charge before normalized = 8.0000887210045 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008871838297 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008871591667 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008871565087 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008871563371 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008871563058 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193373555963633 ima = 9.4091734980327e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194079556126489 ima = 9.45531214281086e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00008742246175 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008754426315 + charge after normalized = 8 + charge before normalized = 8.00008754597146 + charge after normalized = 8 + charge before normalized = 8.00008754329219 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000875422661 + charge after normalized = 8 + charge before normalized = 8.00008754032148 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008754018697 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008754017727 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008754017695 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194079556126489 ima = 9.45531214281086e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194103731513608 ima = 9.44561581232759e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00008725863621 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000872672073 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008728617956 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000872896181 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008728921208 + charge after normalized = 8 + charge before normalized = 8.00008728888291 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000872889344 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008728893699 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194103731513608 ima = 9.44561581232759e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193539177301927 ima = 9.33922644186921e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999995 + total electron number from rho = 7.99999999999995 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000007 + charge after normalized = 8 + charge before normalized = 8.00008831389878 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000881931072 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008821820882 + charge after normalized = 8 + charge before normalized = 8.00008823470347 + charge after normalized = 7.99999999999997 + charge before normalized = 8.000088238059 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008823908789 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008823915861 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008823915491 + charge after normalized = 8 + charge before normalized = 8.00008823915969 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193539177301927 ima = 9.33922644186921e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999995 + total electron number from rho = 7.99999999999995 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192338597089493 ima = 9.41359698394942e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009000771632 + charge after normalized = 8 + charge before normalized = 8.00008982184328 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008985483126 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008988171863 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008988707012 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008988891762 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008988913588 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000898891415 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008988915181 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192338597089493 ima = 9.41359698394942e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191467126069243 ima = 9.32805007216635e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00009142891699 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009126779542 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009130956274 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009133619345 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009134168641 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009134314642 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009134339184 + charge after normalized = 8 + charge before normalized = 8.00009134339893 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009134340954 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191467126069243 ima = 9.32805007216635e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191277538036266 ima = 9.34226335997138e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.0000921773117 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009209245073 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009213577267 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009215155191 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009215484865 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009215538101 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009215555317 + charge after normalized = 8 + charge before normalized = 8.00009215556064 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000921555677 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191277538036266 ima = 9.34226335997138e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191501362010761 ima = 9.39061676292514e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009232177468 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009231855575 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009234869125 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009234972033 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009234936696 + charge after normalized = 8 + charge before normalized = 8.00009234927687 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009234930233 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009234931301 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009234931349 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191501362010761 ima = 9.39061676292514e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191781491146591 ima = 9.33624851861573e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009196693168 + charge after normalized = 8 + charge before normalized = 8.00009203166865 + charge after normalized = 8 + charge before normalized = 8.00009203051983 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009202355284 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000920200019 + charge after normalized = 8 + charge before normalized = 8.0000920198718 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009201974124 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009201973737 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191781491146591 ima = 9.33624851861573e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.0001918117813182 ima = 9.4377041468398e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00009117282874 + charge after normalized = 8 + charge before normalized = 8.00009129742144 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009127667785 + charge after normalized = 8 + charge before normalized = 8.00009125809862 + charge after normalized = 8 + charge before normalized = 8.00009125159944 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009125123382 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009125100087 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009125098653 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009125098349 + charge after normalized = 7.99999999999996 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.0001918117813182 ima = 9.4377041468398e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192301166765754 ima = 9.41750198361959e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008984677721 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009002564936 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009000118176 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008997746808 + charge after normalized = 8 + charge before normalized = 8.00008996940791 + charge after normalized = 8 + charge before normalized = 8.00008996830685 + charge after normalized = 8 + charge before normalized = 8.00008996804387 + charge after normalized = 8 + charge before normalized = 8.00008996802139 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000899680131 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192301166765754 ima = 9.41750198361959e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019347298934281 ima = 9.3733569271922e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00008826760674 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000884636204 + charge after normalized = 8 + charge before normalized = 8.0000884481151 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000884286573 + charge after normalized = 8 + charge before normalized = 8.00008842188008 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008842032223 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008842011081 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008842008485 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008842007532 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019347298934281 ima = 9.3733569271922e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194445613052611 ima = 9.47247233457666e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00008724589073 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008737870679 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008737810248 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008737016927 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008736707793 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008736585468 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008736575926 + charge after normalized = 8 + charge before normalized = 8.00008736574408 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000873657413 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194445613052611 ima = 9.47247233457666e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194377709115137 ima = 9.37996819235527e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008729518646 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008729130137 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008730960593 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008731427475 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008731391909 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008731361143 + charge after normalized = 8 + charge before normalized = 8.00008731365637 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008731365985 + charge after normalized = 8 + charge before normalized = 8.0000873136608 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194377709115137 ima = 9.37996819235527e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193200665715122 ima = 9.37350400338375e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008838625158 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008824990068 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008827715707 + charge after normalized = 8 + charge before normalized = 8.00008829894442 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008830399617 + charge after normalized = 8 + charge before normalized = 8.00008830464175 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008830477964 + charge after normalized = 8 + charge before normalized = 8.00008830479269 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008830479911 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193200665715122 ima = 9.37350400338375e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191590339555435 ima = 9.54562441912175e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00008991658071 + charge after normalized = 8 + charge before normalized = 8.00008972649449 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008976258325 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008979434658 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008980189284 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008980310037 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008980334935 + charge after normalized = 8.00000000000005 + charge before normalized = 8.00008980337237 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008980338342 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191590339555435 ima = 9.54562441912175e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191124601793825 ima = 9.48169020901024e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000007 + charge after normalized = 8 + charge before normalized = 8.00009120847846 + charge after normalized = 8 + charge before normalized = 8.00009104781092 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009108929649 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009111920979 + charge after normalized = 8 + charge before normalized = 8.00009112644248 + charge after normalized = 8 + charge before normalized = 8.00009112740883 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000911276823 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009112770235 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009112771129 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191124601793825 ima = 9.48169020901024e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191758282449827 ima = 9.37124822100226e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00009196898474 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009187745714 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009191510929 + charge after normalized = 8.00000000000005 + charge before normalized = 8.00009193386594 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009193833827 + charge after normalized = 8 + charge before normalized = 8.00009193870185 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009193891018 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009193892283 + charge after normalized = 8 + charge before normalized = 8.00009193892813 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191758282449827 ima = 9.37124822100226e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019217609300073 ima = 9.47171638672268e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009217801349 + charge after normalized = 8 + charge before normalized = 8.00009215689161 + charge after normalized = 8 + charge before normalized = 8.00009217927015 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009218274968 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009218333873 + charge after normalized = 8 + charge before normalized = 8.00009218330652 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009218338522 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009218338815 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019217609300073 ima = 9.47171638672268e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019167917072506 ima = 9.44322792741326e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009198501639 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000920285353 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009202279974 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009201835931 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009201634196 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009201614824 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009201608167 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009201607728 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019167917072506 ima = 9.44322792741326e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191115401492723 ima = 9.50188863145464e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00009117320031 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009128657821 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009126711064 + charge after normalized = 8 + charge before normalized = 8.00009125321351 + charge after normalized = 8 + charge before normalized = 8.00009124847637 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009124748818 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009124727979 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009124726418 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009124726052 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191115401492723 ima = 9.50188863145464e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191526203913812 ima = 9.35422544810829e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999994 + charge after normalized = 8 + charge before normalized = 8.00008969921314 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008987926428 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000898594349 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008984100059 + charge after normalized = 8 + charge before normalized = 8.00008983475598 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008983278614 + charge after normalized = 8 + charge before normalized = 8.0000898325086 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008983248693 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008983247972 + charge after normalized = 7.99999999999997 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191526203913812 ima = 9.35422544810829e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192799814521675 ima = 9.36312409038353e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008815863472 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008836136931 + charge after normalized = 8 + charge before normalized = 8.00008834965673 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008833302311 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008832711301 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008832492768 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008832469016 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008832466733 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008832466002 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192799814521675 ima = 9.36312409038353e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194094839738892 ima = 9.45443979945546e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008722180776 + charge after normalized = 8 + charge before normalized = 8.00008735893486 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008735648342 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008734681416 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008734306741 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008734188437 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008734180445 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00008734178937 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008734178773 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194094839738892 ima = 9.45443979945546e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194166733270318 ima = 9.68742827152419e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008736629752 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000873665694 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008737517085 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008737310707 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008737306042 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008737347336 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008737344997 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008737345158 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194166733270318 ima = 9.68742827152419e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192940484621009 ima = 9.49205753090102e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00008845136335 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008832622829 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008834523286 + charge after normalized = 8 + charge before normalized = 8.00008835820023 + charge after normalized = 8 + charge before normalized = 8.0000883610095 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000883625225 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008836266552 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008836267248 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008836267773 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192940484621009 ima = 9.49205753090102e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191645472983824 ima = 9.46532132478975e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00008983834049 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008966337184 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008969451255 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000897191304 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008972470906 + charge after normalized = 8 + charge before normalized = 8.00008972647477 + charge after normalized = 8 + charge before normalized = 8.00008972672089 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008972673425 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008972674402 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191645472983824 ima = 9.46532132478975e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999997 + total electron number from rho = 7.99999999999997 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191195527864269 ima = 9.51714317053626e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000002 + charge after normalized = 8 + charge before normalized = 8.00009107596609 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009092338494 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009096187804 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009098945995 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000909956994 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009099697448 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009099723763 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009099724461 + charge after normalized = 8 + charge before normalized = 8.00009099725583 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191195527864269 ima = 9.51714317053626e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191219392595721 ima = 9.37893572384595e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00009186090233 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00009176263468 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009179761636 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009181792809 + charge after normalized = 8 + charge before normalized = 8.00009182236424 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009182300153 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000918232069 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009182321044 + charge after normalized = 8 + charge before normalized = 8.00009182321834 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191219392595721 ima = 9.37893572384595e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191129742207153 ima = 9.50416893699527e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00009215029 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009211196661 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000921327928 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009213826712 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009213972961 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009214005793 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009214014508 + charge after normalized = 8 + charge before normalized = 8.00009214014653 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009214014821 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191129742207153 ima = 9.50416893699527e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000003 + total electron number from rho = 8.00000000000003 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190695127646691 ima = 9.51164774047212e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.0000918912169 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009192049376 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009191673303 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009191312257 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009191209219 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009191202586 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009191195263 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009191195011 + charge after normalized = 8 + charge before normalized = 8.00009191194952 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190695127646691 ima = 9.51164774047212e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190681881380102 ima = 9.47576768909636e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00009097392287 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009108698421 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009107029798 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009105778649 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009105287966 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009105189119 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009105168721 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009105167404 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009105167049 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190681881380102 ima = 9.47576768909636e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191749820325645 ima = 9.52754380238233e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999995 + charge after normalized = 8 + charge before normalized = 8.00008953421811 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008972558245 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000897089977 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008968974528 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000896824921 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008968066765 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008968041998 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008968039658 + charge after normalized = 8 + charge before normalized = 8.00008968038808 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191749820325645 ima = 9.52754380238233e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193465994067166 ima = 9.49313714191173e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999995 + charge after normalized = 8 + charge before normalized = 8.00008799097284 + charge after normalized = 8 + charge before normalized = 8.00008819994182 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008818958598 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008817062789 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008816369032 + charge after normalized = 8 + charge before normalized = 8.00008816191533 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008816171223 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008816168571 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008816167878 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193465994067166 ima = 9.49313714191173e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194596261228945 ima = 9.4715581938019e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999995 + charge after normalized = 8 + charge before normalized = 8.00008715472892 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008728595622 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008728288707 + charge after normalized = 8 + charge before normalized = 8.00008727233116 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008726813303 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008726739574 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008726734246 + charge after normalized = 8 + charge before normalized = 8.00008726733024 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008726732973 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194596261228945 ima = 9.4715581938019e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194455765966579 ima = 9.52909780689708e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008741904987 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008741390934 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008742426356 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008742479805 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008742457748 + charge after normalized = 8 + charge before normalized = 8.00008742461806 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000874246016 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008742460879 + charge after normalized = 7.99999999999997 + charge before normalized = 8.000087424609 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000194455765966579 ima = 9.52909780689708e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019313618462616 ima = 9.59047808933803e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008851644852 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008839881166 + charge after normalized = 8 + charge before normalized = 8.00008842228616 + charge after normalized = 8.00000000000004 + charge before normalized = 8.0000884379574 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008844166878 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008844244847 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008844255717 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008844257145 + charge after normalized = 8.00000000000004 + charge before normalized = 8.00008844257737 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019313618462616 ima = 9.59047808933803e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192374345383794 ima = 9.48094833919343e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008977634847 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008961842779 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008965260131 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00008967893923 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008968520381 + charge after normalized = 8 + charge before normalized = 8.00008968623444 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008968644634 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008968646591 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000896864751 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192374345383794 ima = 9.48094833919343e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192104128198008 ima = 9.46234577445383e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00009090240716 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009076305395 + charge after normalized = 8.00000000000005 + charge before normalized = 8.00009079922784 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009082728719 + charge after normalized = 8 + charge before normalized = 8.00009083383769 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000908347046 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009083494077 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009083496107 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009083496884 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192104128198008 ima = 9.46234577445383e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192122771199323 ima = 9.4858008908876e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00009165612134 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009155644739 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009158295486 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009160408986 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009160856393 + charge after normalized = 8 + charge before normalized = 8.00009160923618 + charge after normalized = 8 + charge before normalized = 8.00009160941228 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009160942313 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000916094273 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192122771199323 ima = 9.4858008908876e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191673241371256 ima = 9.37401128072245e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00009205839364 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009200575419 + charge after normalized = 8 + charge before normalized = 8.00009201728146 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009202336075 + charge after normalized = 7.99999999999996 + charge before normalized = 8.0000920255605 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009202612828 + charge after normalized = 8 + charge before normalized = 8.00009202619366 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009202619457 + charge after normalized = 8 + charge before normalized = 8.00009202619641 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191673241371256 ima = 9.37401128072245e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190837869178502 ima = 9.50959759049623e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.0000918970192 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009191080836 + charge after normalized = 8 + charge before normalized = 8.00009190214 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009189966129 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009189939854 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009189942967 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009189938067 + charge after normalized = 8 + charge before normalized = 8.00009189937578 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009189937514 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190837869178502 ima = 9.50959759049623e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190851814143353 ima = 9.25451729257016e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00009095696381 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009105946684 + charge after normalized = 8 + charge before normalized = 8.00009104212049 + charge after normalized = 8 + charge before normalized = 8.00009103155108 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009102770884 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009102662233 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009102643086 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009102641647 + charge after normalized = 8 + charge before normalized = 8.0000910264137 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190851814143353 ima = 9.25451729257016e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192033815294299 ima = 9.46937841981389e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008945630123 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008963722862 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008962086952 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008960377863 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008959781235 + charge after normalized = 8 + charge before normalized = 8.00008959592113 + charge after normalized = 7.99999999999998 + charge before normalized = 8.000089595682 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008959566232 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000895956554 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192033815294299 ima = 9.46937841981389e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193082395210109 ima = 9.51704814565936e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000005 + charge after normalized = 8 + charge before normalized = 8.00008803144429 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008822612813 + charge after normalized = 8 + charge before normalized = 8.00008821457116 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008819629006 + charge after normalized = 8 + charge before normalized = 8.00008819038527 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008818874167 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000881885666 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008818854587 + charge after normalized = 8 + charge before normalized = 8.00008818853964 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193082395210109 ima = 9.51704814565936e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193409093338712 ima = 9.525942121231e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00008738172425 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008750143083 + charge after normalized = 8 + charge before normalized = 8.00008749506946 + charge after normalized = 8 + charge before normalized = 8.00008748314925 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008747916202 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000874785368 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008747844957 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008747844519 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000874784446 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193409093338712 ima = 9.525942121231e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193040366047063 ima = 9.55105624046565e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00008765934382 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008765699748 + charge after normalized = 8 + charge before normalized = 8.00008766334047 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008765935954 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008765934503 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008765975934 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008765974228 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008765974542 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008765974515 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193040366047063 ima = 9.55105624046565e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192310229595157 ima = 9.43399451470909e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00008854807933 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008844972698 + charge after normalized = 7.99999999999998 + charge before normalized = 8.0000884720643 + charge after normalized = 8 + charge before normalized = 8.00008848192649 + charge after normalized = 8 + charge before normalized = 8.00008848373937 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008848477374 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008848488693 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008848490041 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008848490217 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192310229595157 ima = 9.43399451470909e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019218619476562 ima = 9.42636887617691e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000004 + charge after normalized = 8 + charge before normalized = 8.00008965257206 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008951732772 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008955071467 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008957178068 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008957640282 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008957749193 + charge after normalized = 8 + charge before normalized = 8.00008957767897 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008957769851 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008957770486 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.00019218619476562 ima = 9.42636887617691e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192408773855359 ima = 9.53131516570598e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00009069877123 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000905698944 + charge after normalized = 8 + charge before normalized = 8.00009060334653 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000906291837 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009063451681 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009063541886 + charge after normalized = 8 + charge before normalized = 8.00009063563664 + charge after normalized = 8 + charge before normalized = 8.00009063564848 + charge after normalized = 8 + charge before normalized = 8.00009063565715 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192408773855359 ima = 9.53131516570598e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192258531568851 ima = 9.48649324208042e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009156733709 + charge after normalized = 8 + charge before normalized = 8.00009146387741 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009148780386 + charge after normalized = 8.00000000000004 + charge before normalized = 8.0000915084402 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009151249455 + charge after normalized = 8.00000000000001 + charge before normalized = 8.0000915131452 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009151330434 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009151330705 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009151331047 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192258531568851 ima = 9.48649324208042e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191476700157091 ima = 9.42682566590923e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999996 + charge after normalized = 8 + charge before normalized = 8.00009208591968 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009202589408 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00009203781631 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009204440847 + charge after normalized = 8 + charge before normalized = 8.00009204697244 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009204753983 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009204764125 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009204764278 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009204764401 + charge after normalized = 7.99999999999998 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000191476700157091 ima = 9.42682566590923e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000002 + total electron number from rho = 8.00000000000002 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190571460552669 ima = 9.49953963857895e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000001 + charge after normalized = 8 + charge before normalized = 8.00009191363125 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009192624812 + charge after normalized = 8 + charge before normalized = 8.00009192197095 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009192158084 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009192159441 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009192132651 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009192128388 + charge after normalized = 8 + charge before normalized = 8.00009192127899 + charge after normalized = 8 + charge before normalized = 8.00009192127891 + charge after normalized = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190571460552669 ima = 9.49953963857895e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190912060320819 ima = 9.54444179870732e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00009082812583 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009093361632 + charge after normalized = 8 + charge before normalized = 8.00009092110377 + charge after normalized = 8 + charge before normalized = 8.00009091364818 + charge after normalized = 8 + charge before normalized = 8.00009091065789 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009090920567 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00009090904326 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009090902712 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009090902237 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000190912060320819 ima = 9.54444179870732e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192240423202925 ima = 9.4335201177827e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00008929291974 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008946850523 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008945544132 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000894409832 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008943601582 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008943404702 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008943385455 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008943383381 + charge after normalized = 8 + charge before normalized = 8.00008943382722 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192240423202925 ima = 9.4335201177827e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193183269772125 ima = 9.53395622909527e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8 + charge after normalized = 8 + charge before normalized = 8.00008797585625 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008815048677 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008813953268 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008812306861 + charge after normalized = 8.00000000000003 + charge before normalized = 8.00008811826822 + charge after normalized = 7.99999999999995 + charge before normalized = 8.00008811690747 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008811680464 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008811678553 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008811678314 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000193183269772125 ima = 9.53395622909527e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192985434969735 ima = 9.58066958229745e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00008748072606 + charge after normalized = 8 + charge before normalized = 8.00008757628336 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008756924361 + charge after normalized = 8 + charge before normalized = 8.0000875598895 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008755688617 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008755639529 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008755633045 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008755632499 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008755632551 + charge after normalized = 7.99999999999999 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192985434969735 ima = 9.58066958229745e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8 + total electron number from rho = 8 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192631723829384 ima = 9.56837298360425e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999997 + charge after normalized = 8 + charge before normalized = 8.00008781669782 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000878040755 + charge after normalized = 7.99999999999997 + charge before normalized = 8.00008781210157 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008781087278 + charge after normalized = 8 + charge before normalized = 8.00008781056015 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008781085138 + charge after normalized = 8 + charge before normalized = 8.00008781083952 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008781084346 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008781084364 + charge after normalized = 8.00000000000001 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192631723829384 ima = 9.56837298360425e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192389981220956 ima = 9.48222231008518e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00008866910286 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008857995968 + charge after normalized = 8 + charge before normalized = 8.00008860494646 + charge after normalized = 8 + charge before normalized = 8.0000886146906 + charge after normalized = 8 + charge before normalized = 8.00008861632528 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008861711828 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008861722654 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008861723677 + charge after normalized = 8 + charge before normalized = 8.00008861723984 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192389981220956 ima = 9.48222231008518e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999998 + total electron number from rho = 7.99999999999998 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192411898501672 ima = 9.38780961673615e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999998 + charge after normalized = 8 + charge before normalized = 8.00008968699283 + charge after normalized = 8.00000000000002 + charge before normalized = 8.0000895700916 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008960418896 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008962287263 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00008962629211 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00008962727273 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00008962746374 + charge after normalized = 7.99999999999997 + charge before normalized = 8.0000896274781 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00008962748432 + charge after normalized = 8.00000000000002 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192411898501672 ima = 9.38780961673615e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 7.99999999999999 + total electron number from rho = 7.99999999999999 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192581055896869 ima = 9.47148234077536e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 8.00000000000003 + charge after normalized = 8 + charge before normalized = 8.00009066445424 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009054966659 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009057989003 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009060229543 + charge after normalized = 7.99999999999998 + charge before normalized = 8.00009060575464 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009060682929 + charge after normalized = 8 + charge before normalized = 8.00009060701977 + charge after normalized = 8 + charge before normalized = 8.00009060703057 + charge after normalized = 8.00000000000001 + charge before normalized = 8.00009060703653 + charge after normalized = 8.00000000000003 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192581055896869 ima = 9.47148234077536e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000001 + total electron number from rho = 8.00000000000001 + should be = 8 + startmag_type = 2 + charge from rho_at = 0.997866823270309 + charge should be = 1 + charge from rho_at = 3.99303358802097 + charge should be = 4 + Warning: negative or imaginary starting charge : neg = -0.000192258581545851 ima = 9.53643451590716e-15 SPIN = 0 + + SETUP ATOMIC RHO FOR SPIN 1 + Electron number from rho = 8.00000000000004 + total electron number from rho = 8.00000000000004 + should be = 8 + Processor Atom + 1 5 + 2 5 + 3 5 + 4 3 + charge before normalized = 7.99999999999999 + charge after normalized = 8 + charge before normalized = 8.00009154472724 + charge after normalized = 8.00000000000002 + charge before normalized = 8.00009144707063 + charge after normalized = 7.99999999999999 + charge before normalized = 8.0000914659027 + charge after normalized = 8 + charge before normalized = 8.00009148197053 + charge after normalized = 8 + charge before normalized = 8.00009148489424 + charge after normalized = 7.99999999999996 + charge before normalized = 8.00009148583976 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009148589634 + charge after normalized = 7.99999999999999 + charge before normalized = 8.00009148589597 + charge after normalized = 8 + charge before normalized = 8.0000914858974 + charge after normalized = 7.99999999999999 diff --git a/DeePMD-kit/00.data/abacus_md/STRU b/DeePMD-kit/00.data/abacus_md/STRU new file mode 100644 index 0000000000000000000000000000000000000000..5d2666dd73b4ca6e77205446946a38d291715602 --- /dev/null +++ b/DeePMD-kit/00.data/abacus_md/STRU @@ -0,0 +1,29 @@ +ATOMIC_SPECIES +H 1.008 H_ONCV_PBE-1.2.upf +C 12.01 C_ONCV_PBE-1.2.upf + +NUMERICAL_ORBITAL +H_gga_6au_100Ry_2s1p.orb +C_gga_6au_100Ry_2s2p1d.orb + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +10.0 0 0 +0 10.0 0 +0 0 10.0 + +ATOMIC_POSITIONS +Cartesian # Cartesian(Unit is LATTICE_CONSTANT) +H +0.0 +4 +5.381543386 4.068608007 3.605730142 1 1 1 +3.945396557 4.803205689 4.384688400 1 1 1 +5.520924283 5.654502853 4.427087378 1 1 1 +5.281853047 4.164147552 5.391826568 1 1 1 +C +0.0 +1 +5.032505926 4.672551599 4.452323412 1 1 1 diff --git a/DeePMD-kit/00.data/readData_ABACUS.py b/DeePMD-kit/00.data/readData_ABACUS.py new file mode 100644 index 0000000000000000000000000000000000000000..59fd489a3267486ddeaed801125bdcc03c2b328f --- /dev/null +++ b/DeePMD-kit/00.data/readData_ABACUS.py @@ -0,0 +1,20 @@ +import dpdata +import numpy as np + +# load data of abacus/md format +data = dpdata.LabeledSystem('abacus_md', fmt = 'abacus/md') +print('# the data contains %d frames' % len(data)) + +# random choose 40 index for validation_data +index_validation = np.random.choice(201,size=40,replace=False) +# other indexes are training_data +index_training = list(set(range(201))-set(index_validation)) +data_training = data.sub_system(index_training) +data_validation = data.sub_system(index_validation) +# all training data put into directory:"training_data" +data_training.to_deepmd_npy('training_data') +# all validation data put into directory:"validation_data" +data_validation.to_deepmd_npy('validation_data') + +print('# the training data contains %d frames' % len(data_training)) +print('# the validation data contains %d frames' % len(data_validation)) \ No newline at end of file