 
  **** **** ******  **  PROGRAM STARTED AT              Wed Oct 23 15:05:38 2002
 ***** ** ***  *** **   PROGRAM STARTED ON                                    ka
 **    ****   ******    PROGRAM STARTED BY                                gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 26328
  **** **  *******  **  PROGRAM STARTED IN 
                                       /home/chem/gloria/CP2K/CP2K/tests/KG/Neon
 
 CP2K| Program compiled at                          Tue Oct 22 14:04:01 DFT 2002
 CP2K| Program compiled on                                                    ka
 CP2K| Program compiled for                                           AIX-POWER2
 CP2K| Program name                                                           KG
 CP2K| Input file name                                                 input_md2
 CP2K| Project name                                                           ne
 CP2K| Default FFT library                                                 FFTSG
 CP2K| Default basis set file                                          BASIS_SET
 CP2K| Default external potential file                                 POTENTIAL
 CP2K| Default library path                                                   ./
 CP2K| Global print level                                                      1
 CP2K| Total number of processors                                              1
 CP2K| This output from processor                                              0
 
 CONTROL| Run type                                                            MD
 CONTROL| Unit type                                                       ATOMIC
 CONTROL| Use of symmetry                                                     No
 CONTROL| Path Integrals                                                      No
 CONTROL| Set file name                                                   ne.set
 CONTROL| Data file name                                                  ne.dat
 CONTROL| Topology file name                                              ne.top
 CONTROL| Print level                                                          1


 DFT| Force calculation                                                       NO
 DFT| Cutoffs: density                                               0.10000E-09
 DFT|          gradient                                              0.10000E-07
 DFT| XC mesh (PW density)                                               default
 FUNCTIONAL| Exchange Functional                                          SLATER
                                 Dirac/Slater local exchange; parameter=  0.6667
 FUNCTIONAL| Correlation Functional                                           PZ
                      J. P. Perdew and Alex Zunger, Phys. Rev. B 23, 5048 (1981)
                           *** WARNING : THIS FUNCTIONAL IS NOT FULLY TESTED ***
 FUNCTIONAL| Kinetic Energy Functional                                       LLP
                         H. Lee, C. Lee, R.G. Parr, Phys. Rev. A, 44, 768 (1991)
                           *** WARNING : THIS FUNCTIONAL IS NOT FULLY TESTED ***

 KG| Method:                                                            KG_NOPOL
 KG| Number of grid levels:                                                    1
 KG| Density cutoff [a.u.]:                                                 24.0
 KG| Grid level progression factor:                                          2.0
 KG| Relative density cutoff [a.u.]:                                        25.0
 KG| Interaction thresholds: eps_pgf_orb:                                1.0E-07
 KG|                         eps_core_charge:                            1.0E-08
 KG|                         eps_rho_gspace:                             1.0E-08
 KG|                         eps_rho_rspace:                             1.0E-08
 KG|                         eps_gvg_rspace:                             1.0E-07

 MOLECULE| Number of molecule types                                            1
 MOLECULE| Molecule type Molecule name           Molecules           Nose option
 MOLECULE|      1                   NE               64                  MASSIVE

 CELL| Reference Cell 
 CELL| Periodic in X direction                                               YES
 CELL| Periodic in Y direction                                               YES
 CELL| Periodic in Z direction                                               YES
 CELL| Poisson Solver                                                   STANDARD
 CELL| Parameters                                    11.4900    0.0000    0.0000
 CELL|                                                0.0000   11.4900    0.0000
 CELL|                                                0.0000    0.0000   11.4900

 MOLECULE| Molecule name                                                      NE
 MOLECULE| Number of atoms                                                     1
 MOLECULE| Number of atom types                                                1
 MOLECULE|                             Atom                  Weight       Charge
 MOLECULE|                             NE                  20.17970      0.00000
 FORCE FIELD| Non-bonded interaction parameters
 FORCE FIELD| LJ (12-6)      NE     NE                    epsilon [K]    47.0000
 FORCE FIELD|                                               sigma [A]     2.7200
 FORCE FIELD|                                                rcut [A]     6.5000

 MD| Molecular Dynamics Protocol 
 MD| Ensemble Type                                                           NVE
 MD| Restart Type                                                         POSVEL
 MD| Number of Time Steps                                                   5000
 MD| Time Step [fs]                                                         1.00
 MD| Temperature [K]                                                       48.00
 MD| Verlet buffer skin [Angstrom]                                          1.00
 MD| Print MD information every                                       10 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates           10                                             ne.crd
 MD| Velocities            10                                             ne.vel
 MD| Energies              10                                            ne.ener
 MD| PotentialEnergies     10                                             ne.pot
 MD| Temperature           10                                            ne.temp
 MD| Pressure Tensor       10                                           ne.ptens
 MD| Dump                  10                                            ne.dump
 
 ATOM| No input section &COORD found 
 ATOM| Try to read default file                                           ne.dat
 ATOM| Box parameters [Angstrom]
 ATOM|                                    21.71295        0.00000        0.00000
 ATOM|                                     0.00000       21.71295        0.00000
 ATOM|                                     0.00000        0.00000       21.71295
 ATOM| Number of atoms read                                                   64



 BASIS SET INFORMATION (Unnormalised Gaussian-type functions)

  1. Atomic kind: NE

   - GTO basis set information

     GTO basis set name: KG-PDM-BARKER

     Set   Shell     n   l            Exponent    Coefficient

       1       1     1   0            2.292000      -4.867000
                                      0.766000      -2.938000


 ATOMIC KIND INFORMATION

  1. Atomic kind: NE

     Number of atoms of this atomic kind in the cell:     64

   - Orbital basis set information

     Orbital basis set name: KG-PDM-BARKER

     Number of orbital shell sets:                 1
     Number of orbital shells:                     1
     Number of primitive Cartesian functions:      2
     Number of Cartesian basis functions:          1
     Number of spherical basis functions:          1

     Normalised Cartesian orbitals

     Set   Shell   Orbital            Exponent    Coefficient

       1       1    1s                2.292000      -3.032903
                                      0.766000      -0.353729


   - Potential information

     Potential name: EPC

     Description: effective point charge potential

     Atomic Effective Charge:    7.805000

     Gaussian exponent of the core charge distribution:     0.440000


 RADII OF THE ORBITAL BASIS IN BOHR

  Kind   Label       Radius

     1   NE         4.436802


 RADII OF THE SHELL SETS OF THE ORBITAL BASIS IN BOHR

  Kind   Label   Set       Radius

     1   NE        1      4.436802


 RADII OF THE PRIMITIVE GAUSSIAN FUNCTIONS OF THE ORBITAL BASIS IN BOHR

  Kind   Label   Set       Radius

     1   NE        1      2.741608
                          4.436802


 RADII OF THE CORE CHARGE DISTRIBUTIONS IN BOHR

  Kind   Label       Radius

     1   NE         6.311404
 
 ENERGY| Initialization proceeding
 

 ******************************** GO CP2K GO! **********************************
 INITIAL TOTAL POTENTIAL ENERGY[hartree=                           0.2854088E+03
 INITIAL BOND CORRECT ENERGY[hartree]  =                           0.0000000E+00
 INITIAL K+XC ENERGY[hartree]          =                           0.9365248E+03
 INITIAL HARTREE ENERGY[hartree]       =                           0.3799519E+03
 INITIAL CORE OVLP ENERGY[hartree]     =                           0.6528560E+00
 SELF-ENERGY[hartree]                  =                          -0.1031721E+04
 INITIAL KINETIC ENERGY[hartree]       =                           0.1341634E-01
 INITIAL TEMPERATURE[K]                =                           0.4483091E+02
 INITIAL VOLUME[bohr^3]                =                           0.1023662E+05
 INITIAL CELL LNTHS[bohr]   =      0.2171295E+02   0.2171295E+02   0.2171295E+02
 INITIAL CELL ANGLS[deg]    =      0.9000000E+02   0.9000000E+02   0.9000000E+02
 ******************************** GO CP2K GO! **********************************

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               10
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2421611E-06   0.1850830E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2854046E+03   0.2854070E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365238E+03   0.9365244E+03
 CORE OVLP ENERGY[hartree]    =                    0.6408726E+00   0.6479804E+00
 HARTREE   ENERGY[hartree]    =                    0.3799607E+03   0.3799555E+03
 KINETIC ENERGY[hartree]      =                    0.1769780E-01   0.1530615E-01
 TEMPERATURE[K]               =                    0.5913747E+02   0.5114575E+02
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               20
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7268384E-07   0.1637145E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853971E+03   0.2854038E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365223E+03   0.9365237E+03
 CORE OVLP ENERGY[hartree]    =                    0.6156245E+00   0.6377204E+00
 HARTREE   ENERGY[hartree]    =                    0.3799800E+03   0.3799632E+03
 KINETIC ENERGY[hartree]      =                    0.2517785E-01   0.1851664E-01
 TEMPERATURE[K]               =                    0.8413216E+02   0.6187364E+02
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               30
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1859583E-06   0.1444657E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853900E+03   0.2854002E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365229E+03
 CORE OVLP ENERGY[hartree]    =                    0.5899550E+00   0.6255439E+00
 HARTREE   ENERGY[hartree]    =                    0.3800002E+03   0.3799726E+03
 KINETIC ENERGY[hartree]      =                    0.3233273E-01   0.2208278E-01
 TEMPERATURE[K]               =                    0.1080403E+03   0.7378996E+02
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               40
 CONSERVED QNTY               =                                    0.2854222E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8811507E-07   0.1315202E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853846E+03   0.2853969E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365221E+03
 CORE OVLP ENERGY[hartree]    =                    0.5702330E+00   0.6137812E+00
 HARTREE   ENERGY[hartree]    =                    0.3800162E+03   0.3799818E+03
 KINETIC ENERGY[hartree]      =                    0.3762167E-01   0.2541898E-01
 TEMPERATURE[K]               =                    0.1257134E+03   0.8493791E+02
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               50
 CONSERVED QNTY               =                                    0.2854222E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2689010E-07   0.1208939E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853820E+03   0.2853941E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365180E+03   0.9365213E+03
 CORE OVLP ENERGY[hartree]    =                    0.5584599E+00   0.6036422E+00
 HARTREE   ENERGY[hartree]    =                    0.3800264E+03   0.3799899E+03
 KINETIC ENERGY[hartree]      =                    0.4020472E-01   0.2819452E-01
 TEMPERATURE[K]               =                    0.1343447E+03   0.9421243E+02
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               60
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1441572E-06   0.1146768E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853822E+03   0.2853920E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365208E+03
 CORE OVLP ENERGY[hartree]    =                    0.5541633E+00   0.5956274E+00
 HARTREE   ENERGY[hartree]    =                    0.3800306E+03   0.3799964E+03
 KINETIC ENERGY[hartree]      =                    0.4008214E-01   0.3021384E-01
 TEMPERATURE[K]               =                    0.1339351E+03   0.1009600E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               70
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2468625E-06   0.1349949E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853834E+03   0.2853907E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365205E+03
 CORE OVLP ENERGY[hartree]    =                    0.5550059E+00   0.5897279E+00
 HARTREE   ENERGY[hartree]    =                    0.3800301E+03   0.3800013E+03
 KINETIC ENERGY[hartree]      =                    0.3888735E-01   0.3153336E-01
 TEMPERATURE[K]               =                    0.1299427E+03   0.1053692E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               80
 CONSERVED QNTY               =                                    0.2854224E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5662496E-06   0.1627685E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853840E+03   0.2853899E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365203E+03
 CORE OVLP ENERGY[hartree]    =                    0.5577921E+00   0.5855747E+00
 HARTREE   ENERGY[hartree]    =                    0.3800277E+03   0.3800048E+03
 KINETIC ENERGY[hartree]      =                    0.3843292E-01   0.3240879E-01
 TEMPERATURE[K]               =                    0.1284242E+03   0.1082945E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                               90
 CONSERVED QNTY               =                                    0.2854225E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7860179E-06   0.2166155E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853839E+03   0.2853892E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365202E+03
 CORE OVLP ENERGY[hartree]    =                    0.5600145E+00   0.5826385E+00
 HARTREE   ENERGY[hartree]    =                    0.3800255E+03   0.3800072E+03
 KINETIC ENERGY[hartree]      =                    0.3856042E-01   0.3308018E-01
 TEMPERATURE[K]               =                    0.1288502E+03   0.1105379E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              100
 CONSERVED QNTY               =                                    0.2854226E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1123120E-05   0.2926343E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853832E+03   0.2853886E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365201E+03
 CORE OVLP ENERGY[hartree]    =                    0.5601215E+00   0.5804016E+00
 HARTREE   ENERGY[hartree]    =                    0.3800250E+03   0.3800090E+03
 KINETIC ENERGY[hartree]      =                    0.3935294E-01   0.3366760E-01
 TEMPERATURE[K]               =                    0.1314985E+03   0.1125008E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              110
 CONSERVED QNTY               =                                    0.2854225E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1033048E-05   0.3625990E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853830E+03   0.2853881E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365200E+03
 CORE OVLP ENERGY[hartree]    =                    0.5585539E+00   0.5784863E+00
 HARTREE   ENERGY[hartree]    =                    0.3800262E+03   0.3800105E+03
 KINETIC ENERGY[hartree]      =                    0.3956379E-01   0.3420485E-01
 TEMPERATURE[K]               =                    0.1322030E+03   0.1142960E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              120
 CONSERVED QNTY               =                                    0.2854225E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9985390E-06   0.4121279E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853836E+03   0.2853877E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365199E+03
 CORE OVLP ENERGY[hartree]    =                    0.5566375E+00   0.5767379E+00
 HARTREE   ENERGY[hartree]    =                    0.3800282E+03   0.3800119E+03
 KINETIC ENERGY[hartree]      =                    0.3894559E-01   0.3462098E-01
 TEMPERATURE[K]               =                    0.1301373E+03   0.1156866E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              130
 CONSERVED QNTY               =                                    0.2854225E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9589516E-06   0.4566695E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853837E+03   0.2853874E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365199E+03
 CORE OVLP ENERGY[hartree]    =                    0.5546254E+00   0.5751074E+00
 HARTREE   ENERGY[hartree]    =                    0.3800301E+03   0.3800132E+03
 KINETIC ENERGY[hartree]      =                    0.3884118E-01   0.3494069E-01
 TEMPERATURE[K]               =                    0.1297884E+03   0.1167549E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              140
 CONSERVED QNTY               =                                    0.2854225E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7696520E-06   0.4827722E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853871E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365199E+03
 CORE OVLP ENERGY[hartree]    =                    0.5525352E+00   0.5735620E+00
 HARTREE   ENERGY[hartree]    =                    0.3800317E+03   0.3800145E+03
 KINETIC ENERGY[hartree]      =                    0.3989126E-01   0.3525577E-01
 TEMPERATURE[K]               =                    0.1332973E+03   0.1178077E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              150
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3859302E-06   0.4855293E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853816E+03   0.2853868E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365198E+03
 CORE OVLP ENERGY[hartree]    =                    0.5504731E+00   0.5720859E+00
 HARTREE   ENERGY[hartree]    =                    0.3800334E+03   0.3800157E+03
 KINETIC ENERGY[hartree]      =                    0.4075480E-01   0.3560103E-01
 TEMPERATURE[K]               =                    0.1361828E+03   0.1189614E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              160
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1450161E-06   0.4762503E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853815E+03   0.2853864E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365197E+03
 CORE OVLP ENERGY[hartree]    =                    0.5473073E+00   0.5706374E+00
 HARTREE   ENERGY[hartree]    =                    0.3800361E+03   0.3800169E+03
 KINETIC ENERGY[hartree]      =                    0.4077014E-01   0.3592786E-01
 TEMPERATURE[K]               =                    0.1362340E+03   0.1200535E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              170
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1085826E-06   0.4540756E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853812E+03   0.2853861E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365197E+03
 CORE OVLP ENERGY[hartree]    =                    0.5417061E+00   0.5690940E+00
 HARTREE   ENERGY[hartree]    =                    0.3800406E+03   0.3800181E+03
 KINETIC ENERGY[hartree]      =                    0.4106834E-01   0.3621737E-01
 TEMPERATURE[K]               =                    0.1372305E+03   0.1210209E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              180
 CONSERVED QNTY               =                                    0.2854223E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2458212E-06   0.4337638E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853805E+03   0.2853858E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365197E+03
 CORE OVLP ENERGY[hartree]    =                    0.5360159E+00   0.5673886E+00
 HARTREE   ENERGY[hartree]    =                    0.3800452E+03   0.3800195E+03
 KINETIC ENERGY[hartree]      =                    0.4177637E-01   0.3650849E-01
 TEMPERATURE[K]               =                    0.1395964E+03   0.1219937E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              190
 CONSERVED QNTY               =                                    0.2854224E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4818017E-06   0.4228449E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853855E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365198E+03
 CORE OVLP ENERGY[hartree]    =                    0.5343493E+00   0.5656662E+00
 HARTREE   ENERGY[hartree]    =                    0.3800464E+03   0.3800209E+03
 KINETIC ENERGY[hartree]      =                    0.4241167E-01   0.3680083E-01
 TEMPERATURE[K]               =                    0.1417192E+03   0.1229705E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              200
 CONSERVED QNTY               =                                    0.2854224E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4819851E-06   0.4229719E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853853E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365198E+03
 CORE OVLP ENERGY[hartree]    =                    0.5375258E+00   0.5641711E+00
 HARTREE   ENERGY[hartree]    =                    0.3800437E+03   0.3800221E+03
 KINETIC ENERGY[hartree]      =                    0.4239346E-01   0.3708537E-01
 TEMPERATURE[K]               =                    0.1416584E+03   0.1239213E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              210
 CONSERVED QNTY               =                                    0.2854224E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5992494E-06   0.4308264E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853850E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365197E+03
 CORE OVLP ENERGY[hartree]    =                    0.5430960E+00   0.5630455E+00
 HARTREE   ENERGY[hartree]    =                    0.3800395E+03   0.3800231E+03
 KINETIC ENERGY[hartree]      =                    0.4140780E-01   0.3731690E-01
 TEMPERATURE[K]               =                    0.1383648E+03   0.1246950E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              220
 CONSERVED QNTY               =                                    0.2854225E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8951988E-06   0.4445767E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853824E+03   0.2853849E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365197E+03
 CORE OVLP ENERGY[hartree]    =                    0.5478638E+00   0.5622651E+00
 HARTREE   ENERGY[hartree]    =                    0.3800361E+03   0.3800237E+03
 KINETIC ENERGY[hartree]      =                    0.4011221E-01   0.3746715E-01
 TEMPERATURE[K]               =                    0.1340356E+03   0.1251971E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              230
 CONSERVED QNTY               =                                    0.2854225E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9820038E-06   0.4669290E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853848E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365197E+03
 CORE OVLP ENERGY[hartree]    =                    0.5507592E+00   0.5617143E+00
 HARTREE   ENERGY[hartree]    =                    0.3800339E+03   0.3800242E+03
 KINETIC ENERGY[hartree]      =                    0.3993552E-01   0.3757464E-01
 TEMPERATURE[K]               =                    0.1334451E+03   0.1255562E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              240
 CONSERVED QNTY               =                                    0.2854229E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2172940E-05   0.5057824E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853820E+03   0.2853847E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365180E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5521662E+00   0.5612953E+00
 HARTREE   ENERGY[hartree]    =                    0.3800326E+03   0.3800246E+03
 KINETIC ENERGY[hartree]      =                    0.4081797E-01   0.3769001E-01
 TEMPERATURE[K]               =                    0.1363939E+03   0.1259418E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              250
 CONSERVED QNTY               =                                    0.2854228E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1999415E-05   0.5734725E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853846E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365182E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5515376E+00   0.5609257E+00
 HARTREE   ENERGY[hartree]    =                    0.3800334E+03   0.3800249E+03
 KINETIC ENERGY[hartree]      =                    0.4052129E-01   0.3781285E-01
 TEMPERATURE[K]               =                    0.1354025E+03   0.1263522E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              260
 CONSERVED QNTY               =                                    0.2854227E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1622432E-05   0.6247420E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853845E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5471109E+00   0.5604843E+00
 HARTREE   ENERGY[hartree]    =                    0.3800374E+03   0.3800253E+03
 KINETIC ENERGY[hartree]      =                    0.4008420E-01   0.3790700E-01
 TEMPERATURE[K]               =                    0.1339420E+03   0.1266668E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              270
 CONSERVED QNTY               =                                    0.2854227E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1499092E-05   0.6621331E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853811E+03   0.2853844E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5395121E+00   0.5598392E+00
 HARTREE   ENERGY[hartree]    =                    0.3800434E+03   0.3800259E+03
 KINETIC ENERGY[hartree]      =                    0.4151551E-01   0.3801086E-01
 TEMPERATURE[K]               =                    0.1387247E+03   0.1270139E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              280
 CONSERVED QNTY               =                                    0.2854226E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1405821E-05   0.6889369E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853842E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5325669E+00   0.5589683E+00
 HARTREE   ENERGY[hartree]    =                    0.3800483E+03   0.3800266E+03
 KINETIC ENERGY[hartree]      =                    0.4376345E-01   0.3818203E-01
 TEMPERATURE[K]               =                    0.1462362E+03   0.1275858E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              290
 CONSERVED QNTY               =                                    0.2854226E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1445792E-05   0.7137425E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853788E+03   0.2853841E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5295272E+00   0.5579879E+00
 HARTREE   ENERGY[hartree]    =                    0.3800509E+03   0.3800274E+03
 KINETIC ENERGY[hartree]      =                    0.4380780E-01   0.3838263E-01
 TEMPERATURE[K]               =                    0.1463844E+03   0.1282562E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              300
 CONSERVED QNTY               =                                    0.2854227E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1595879E-05   0.7361387E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853839E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5295785E+00   0.5570362E+00
 HARTREE   ENERGY[hartree]    =                    0.3800514E+03   0.3800282E+03
 KINETIC ENERGY[hartree]      =                    0.4298280E-01   0.3854457E-01
 TEMPERATURE[K]               =                    0.1436277E+03   0.1287973E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              310
 CONSERVED QNTY               =                                    0.2854228E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2007525E-05   0.7714298E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853792E+03   0.2853838E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5295937E+00   0.5561538E+00
 HARTREE   ENERGY[hartree]    =                    0.3800514E+03   0.3800290E+03
 KINETIC ENERGY[hartree]      =                    0.4363292E-01   0.3869687E-01
 TEMPERATURE[K]               =                    0.1458001E+03   0.1293062E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              320
 CONSERVED QNTY               =                                    0.2854228E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1986247E-05   0.8097666E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853785E+03   0.2853836E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5282883E+00   0.5553045E+00
 HARTREE   ENERGY[hartree]    =                    0.3800527E+03   0.3800297E+03
 KINETIC ENERGY[hartree]      =                    0.4426949E-01   0.3886433E-01
 TEMPERATURE[K]               =                    0.1479272E+03   0.1298658E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              330
 CONSERVED QNTY               =                                    0.2854228E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1960356E-05   0.8457558E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853782E+03   0.2853834E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365182E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5259989E+00   0.5544500E+00
 HARTREE   ENERGY[hartree]    =                    0.3800547E+03   0.3800304E+03
 KINETIC ENERGY[hartree]      =                    0.4463543E-01   0.3903314E-01
 TEMPERATURE[K]               =                    0.1491500E+03   0.1304299E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              340
 CONSERVED QNTY               =                                    0.2854228E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1926398E-05   0.8781497E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853833E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5226564E+00   0.5535612E+00
 HARTREE   ENERGY[hartree]    =                    0.3800574E+03   0.3800312E+03
 KINETIC ENERGY[hartree]      =                    0.4517949E-01   0.3920752E-01
 TEMPERATURE[K]               =                    0.1509680E+03   0.1310126E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              350
 CONSERVED QNTY               =                                    0.2854228E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2019084E-05   0.9101594E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853769E+03   0.2853831E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5193358E+00   0.5526238E+00
 HARTREE   ENERGY[hartree]    =                    0.3800600E+03   0.3800320E+03
 KINETIC ENERGY[hartree]      =                    0.4588395E-01   0.3938822E-01
 TEMPERATURE[K]               =                    0.1533219E+03   0.1316163E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              360
 CONSERVED QNTY               =                                    0.2854228E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2062114E-05   0.9421042E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853763E+03   0.2853829E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5174577E+00   0.5516663E+00
 HARTREE   ENERGY[hartree]    =                    0.3800613E+03   0.3800328E+03
 KINETIC ENERGY[hartree]      =                    0.4649787E-01   0.3957898E-01
 TEMPERATURE[K]               =                    0.1553733E+03   0.1322538E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              370
 CONSERVED QNTY               =                                    0.2854229E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2359264E-05   0.9767589E-06
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853760E+03   0.2853827E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5174457E+00   0.5507372E+00
 HARTREE   ENERGY[hartree]    =                    0.3800611E+03   0.3800335E+03
 KINETIC ENERGY[hartree]      =                    0.4690291E-01   0.3977158E-01
 TEMPERATURE[K]               =                    0.1567268E+03   0.1328973E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              380
 CONSERVED QNTY               =                                    0.2854230E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2616871E-05   0.1015963E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853759E+03   0.2853826E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365179E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5198613E+00   0.5498898E+00
 HARTREE   ENERGY[hartree]    =                    0.3800589E+03   0.3800342E+03
 KINETIC ENERGY[hartree]      =                    0.4712063E-01   0.3996371E-01
 TEMPERATURE[K]               =                    0.1574543E+03   0.1335394E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              390
 CONSERVED QNTY               =                                    0.2854231E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2944210E-05   0.1063358E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853772E+03   0.2853824E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365179E+03   0.9365192E+03
 CORE OVLP ENERGY[hartree]    =                    0.5251319E+00   0.5491887E+00
 HARTREE   ENERGY[hartree]    =                    0.3800550E+03   0.3800348E+03
 KINETIC ENERGY[hartree]      =                    0.4585809E-01   0.4013415E-01
 TEMPERATURE[K]               =                    0.1532355E+03   0.1341089E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              400
 CONSERVED QNTY               =                                    0.2854231E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2908773E-05   0.1109063E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853798E+03   0.2853823E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365192E+03
 CORE OVLP ENERGY[hartree]    =                    0.5320942E+00   0.5486816E+00
 HARTREE   ENERGY[hartree]    =                    0.3800499E+03   0.3800352E+03
 KINETIC ENERGY[hartree]      =                    0.4324118E-01   0.4024104E-01
 TEMPERATURE[K]               =                    0.1444911E+03   0.1344661E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              410
 CONSERVED QNTY               =                                    0.2854230E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.2797577E-05   0.1150132E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853823E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365192E+03
 CORE OVLP ENERGY[hartree]    =                    0.5388683E+00   0.5483698E+00
 HARTREE   ENERGY[hartree]    =                    0.3800445E+03   0.3800355E+03
 KINETIC ENERGY[hartree]      =                    0.4132907E-01   0.4028478E-01
 TEMPERATURE[K]               =                    0.1381017E+03   0.1346122E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              420
 CONSERVED QNTY               =                                    0.2854231E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3124037E-05   0.1193105E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853822E+03   0.2853823E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365192E+03
 CORE OVLP ENERGY[hartree]    =                    0.5443448E+00   0.5482183E+00
 HARTREE   ENERGY[hartree]    =                    0.3800397E+03   0.3800357E+03
 KINETIC ENERGY[hartree]      =                    0.4092246E-01   0.4030272E-01
 TEMPERATURE[K]               =                    0.1367430E+03   0.1346722E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              430
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3532481E-05   0.1243937E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853827E+03   0.2853823E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365192E+03
 CORE OVLP ENERGY[hartree]    =                    0.5482811E+00   0.5481814E+00
 HARTREE   ENERGY[hartree]    =                    0.3800361E+03   0.3800357E+03
 KINETIC ENERGY[hartree]      =                    0.4051075E-01   0.4031270E-01
 TEMPERATURE[K]               =                    0.1353673E+03   0.1347055E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              440
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3635815E-05   0.1297987E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853835E+03   0.2853823E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365192E+03
 CORE OVLP ENERGY[hartree]    =                    0.5509018E+00   0.5482183E+00
 HARTREE   ENERGY[hartree]    =                    0.3800335E+03   0.3800357E+03
 KINETIC ENERGY[hartree]      =                    0.3980706E-01   0.4030932E-01
 TEMPERATURE[K]               =                    0.1330159E+03   0.1346942E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              450
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3632970E-05   0.1350423E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853850E+03   0.2853823E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365211E+03   0.9365192E+03
 CORE OVLP ENERGY[hartree]    =                    0.5528451E+00   0.5483027E+00
 HARTREE   ENERGY[hartree]    =                    0.3800319E+03   0.3800356E+03
 KINETIC ENERGY[hartree]      =                    0.3823887E-01   0.4027996E-01
 TEMPERATURE[K]               =                    0.1277758E+03   0.1345961E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              460
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3607753E-05   0.1399832E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853859E+03   0.2853824E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365216E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5534440E+00   0.5484128E+00
 HARTREE   ENERGY[hartree]    =                    0.3800317E+03   0.3800355E+03
 KINETIC ENERGY[hartree]      =                    0.3733751E-01   0.4022309E-01
 TEMPERATURE[K]               =                    0.1247639E+03   0.1344061E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              470
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3380579E-05   0.1445313E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853852E+03   0.2853825E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365212E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5511023E+00   0.5484981E+00
 HARTREE   ENERGY[hartree]    =                    0.3800337E+03   0.3800355E+03
 KINETIC ENERGY[hartree]      =                    0.3798448E-01   0.4016589E-01
 TEMPERATURE[K]               =                    0.1269257E+03   0.1342149E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              480
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3413548E-05   0.1484875E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853828E+03   0.2853825E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5463715E+00   0.5485000E+00
 HARTREE   ENERGY[hartree]    =                    0.3800372E+03   0.3800355E+03
 KINETIC ENERGY[hartree]      =                    0.4037019E-01   0.4014653E-01
 TEMPERATURE[K]               =                    0.1348976E+03   0.1341503E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              490
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3440710E-05   0.1524486E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853814E+03   0.2853825E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5425379E+00   0.5484090E+00
 HARTREE   ENERGY[hartree]    =                    0.3800403E+03   0.3800355E+03
 KINETIC ENERGY[hartree]      =                    0.4180866E-01   0.4017127E-01
 TEMPERATURE[K]               =                    0.1397043E+03   0.1342329E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              500
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3401264E-05   0.1561584E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853825E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5418963E+00   0.5482792E+00
 HARTREE   ENERGY[hartree]    =                    0.3800414E+03   0.3800357E+03
 KINETIC ENERGY[hartree]      =                    0.4091195E-01   0.4019700E-01
 TEMPERATURE[K]               =                    0.1367079E+03   0.1343189E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              510
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3240244E-05   0.1595257E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853838E+03   0.2853825E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5431080E+00   0.5481668E+00
 HARTREE   ENERGY[hartree]    =                    0.3800411E+03   0.3800358E+03
 KINETIC ENERGY[hartree]      =                    0.3937815E-01   0.4019360E-01
 TEMPERATURE[K]               =                    0.1315827E+03   0.1343075E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              520
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3297174E-05   0.1628555E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853839E+03   0.2853825E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5428791E+00   0.5480720E+00
 HARTREE   ENERGY[hartree]    =                    0.3800416E+03   0.3800359E+03
 KINETIC ENERGY[hartree]      =                    0.3925152E-01   0.4017390E-01
 TEMPERATURE[K]               =                    0.1311596E+03   0.1342417E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              530
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3246902E-05   0.1659119E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853825E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5385666E+00   0.5479366E+00
 HARTREE   ENERGY[hartree]    =                    0.3800451E+03   0.3800360E+03
 KINETIC ENERGY[hartree]      =                    0.4081257E-01   0.4017044E-01
 TEMPERATURE[K]               =                    0.1363758E+03   0.1342301E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              540
 CONSERVED QNTY               =                                    0.2854231E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3007466E-05   0.1686054E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853798E+03   0.2853825E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5297792E+00   0.5476797E+00
 HARTREE   ENERGY[hartree]    =                    0.3800519E+03   0.3800362E+03
 KINETIC ENERGY[hartree]      =                    0.4327932E-01   0.4020627E-01
 TEMPERATURE[K]               =                    0.1446185E+03   0.1343499E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              550
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3472967E-05   0.1714234E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853768E+03   0.2853824E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5183566E+00   0.5472414E+00
 HARTREE   ENERGY[hartree]    =                    0.3800609E+03   0.3800366E+03
 KINETIC ENERGY[hartree]      =                    0.4645850E-01   0.4029335E-01
 TEMPERATURE[K]               =                    0.1552418E+03   0.1346409E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              560
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3444748E-05   0.1746294E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853742E+03   0.2853823E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365182E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5079406E+00   0.5466188E+00
 HARTREE   ENERGY[hartree]    =                    0.3800689E+03   0.3800371E+03
 KINETIC ENERGY[hartree]      =                    0.4897756E-01   0.4042999E-01
 TEMPERATURE[K]               =                    0.1636593E+03   0.1350974E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              570
 CONSERVED QNTY               =                                    0.2854232E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3431401E-05   0.1775638E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853727E+03   0.2853821E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365182E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5018656E+00   0.5458742E+00
 HARTREE   ENERGY[hartree]    =                    0.3800734E+03   0.3800377E+03
 KINETIC ENERGY[hartree]      =                    0.5051997E-01   0.4059627E-01
 TEMPERATURE[K]               =                    0.1688133E+03   0.1356531E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              580
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3760746E-05   0.1806719E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853727E+03   0.2853820E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5006947E+00   0.5450982E+00
 HARTREE   ENERGY[hartree]    =                    0.3800743E+03   0.3800384E+03
 KINETIC ENERGY[hartree]      =                    0.5056086E-01   0.4076969E-01
 TEMPERATURE[K]               =                    0.1689499E+03   0.1362326E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              590
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3995765E-05   0.1841807E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853735E+03   0.2853818E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5027334E+00   0.5443615E+00
 HARTREE   ENERGY[hartree]    =                    0.3800728E+03   0.3800390E+03
 KINETIC ENERGY[hartree]      =                    0.4991651E-01   0.4093036E-01
 TEMPERATURE[K]               =                    0.1667968E+03   0.1367694E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              600
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4022835E-05   0.1878573E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853753E+03   0.2853817E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5063985E+00   0.5436999E+00
 HARTREE   ENERGY[hartree]    =                    0.3800706E+03   0.3800395E+03
 KINETIC ENERGY[hartree]      =                    0.4812282E-01   0.4106558E-01
 TEMPERATURE[K]               =                    0.1608032E+03   0.1372213E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              610
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4179420E-05   0.1915025E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853816E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5107641E+00   0.5431272E+00
 HARTREE   ENERGY[hartree]    =                    0.3800679E+03   0.3800400E+03
 KINETIC ENERGY[hartree]      =                    0.4601868E-01   0.4116105E-01
 TEMPERATURE[K]               =                    0.1537721E+03   0.1375403E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              620
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4076636E-05   0.1949801E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853785E+03   0.2853816E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5159503E+00   0.5426493E+00
 HARTREE   ENERGY[hartree]    =                    0.3800639E+03   0.3800404E+03
 KINETIC ENERGY[hartree]      =                    0.4490204E-01   0.4122811E-01
 TEMPERATURE[K]               =                    0.1500409E+03   0.1377644E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              630
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4368306E-05   0.1984926E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5227527E+00   0.5422836E+00
 HARTREE   ENERGY[hartree]    =                    0.3800583E+03   0.3800407E+03
 KINETIC ENERGY[hartree]      =                    0.4348943E-01   0.4127533E-01
 TEMPERATURE[K]               =                    0.1453206E+03   0.1379221E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              640
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4403980E-05   0.2022366E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853814E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5268317E+00   0.5420225E+00
 HARTREE   ENERGY[hartree]    =                    0.3800551E+03   0.3800410E+03
 KINETIC ENERGY[hartree]      =                    0.4213226E-01   0.4129605E-01
 TEMPERATURE[K]               =                    0.1407856E+03   0.1379914E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              650
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4264503E-05   0.2057858E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853802E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5228888E+00   0.5417637E+00
 HARTREE   ENERGY[hartree]    =                    0.3800578E+03   0.3800412E+03
 KINETIC ENERGY[hartree]      =                    0.4325437E-01   0.4131535E-01
 TEMPERATURE[K]               =                    0.1445351E+03   0.1380559E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              660
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4379327E-05   0.2091610E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853787E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5182396E+00   0.5414328E+00
 HARTREE   ENERGY[hartree]    =                    0.3800612E+03   0.3800415E+03
 KINETIC ENERGY[hartree]      =                    0.4481470E-01   0.4136000E-01
 TEMPERATURE[K]               =                    0.1497490E+03   0.1382051E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              670
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4205625E-05   0.2124603E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853793E+03   0.2853814E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5205852E+00   0.5410965E+00
 HARTREE   ENERGY[hartree]    =                    0.3800594E+03   0.3800418E+03
 KINETIC ENERGY[hartree]      =                    0.4417468E-01   0.4140869E-01
 TEMPERATURE[K]               =                    0.1476104E+03   0.1383678E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              680
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4370433E-05   0.2155302E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853814E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5283267E+00   0.5408542E+00
 HARTREE   ENERGY[hartree]    =                    0.3800533E+03   0.3800420E+03
 KINETIC ENERGY[hartree]      =                    0.4245967E-01   0.4143541E-01
 TEMPERATURE[K]               =                    0.1418796E+03   0.1384570E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              690
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4322238E-05   0.2186890E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853814E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5364290E+00   0.5407392E+00
 HARTREE   ENERGY[hartree]    =                    0.3800466E+03   0.3800421E+03
 KINETIC ENERGY[hartree]      =                    0.4112976E-01   0.4143912E-01
 TEMPERATURE[K]               =                    0.1374357E+03   0.1384695E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              700
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4455569E-05   0.2218323E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853829E+03   0.2853814E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5421769E+00   0.5407257E+00
 HARTREE   ENERGY[hartree]    =                    0.3800416E+03   0.3800421E+03
 KINETIC ENERGY[hartree]      =                    0.4065233E-01   0.4142966E-01
 TEMPERATURE[K]               =                    0.1358404E+03   0.1384379E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              710
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4565509E-05   0.2250512E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853834E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5461776E+00   0.5407786E+00
 HARTREE   ENERGY[hartree]    =                    0.3800382E+03   0.3800421E+03
 KINETIC ENERGY[hartree]      =                    0.4013127E-01   0.4141572E-01
 TEMPERATURE[K]               =                    0.1340993E+03   0.1383913E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              720
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4755549E-05   0.2284001E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853837E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5487315E+00   0.5408751E+00
 HARTREE   ENERGY[hartree]    =                    0.3800363E+03   0.3800420E+03
 KINETIC ENERGY[hartree]      =                    0.3990032E-01   0.4139484E-01
 TEMPERATURE[K]               =                    0.1333275E+03   0.1383215E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              730
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4493698E-05   0.2315281E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853831E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5493248E+00   0.5409896E+00
 HARTREE   ENERGY[hartree]    =                    0.3800356E+03   0.3800419E+03
 KINETIC ENERGY[hartree]      =                    0.4042293E-01   0.4137754E-01
 TEMPERATURE[K]               =                    0.1350738E+03   0.1382637E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              740
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4407801E-05   0.2344075E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853819E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5476695E+00   0.5410926E+00
 HARTREE   ENERGY[hartree]    =                    0.3800365E+03   0.3800419E+03
 KINETIC ENERGY[hartree]      =                    0.4162262E-01   0.4137283E-01
 TEMPERATURE[K]               =                    0.1390826E+03   0.1382479E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              750
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4578061E-05   0.2373299E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853801E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365181E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5438394E+00   0.5411544E+00
 HARTREE   ENERGY[hartree]    =                    0.3800390E+03   0.3800418E+03
 KINETIC ENERGY[hartree]      =                    0.4340798E-01   0.4138968E-01
 TEMPERATURE[K]               =                    0.1450484E+03   0.1383042E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              760
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4708378E-05   0.2403463E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853792E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5390649E+00   0.5411548E+00
 HARTREE   ENERGY[hartree]    =                    0.3800427E+03   0.3800418E+03
 KINETIC ENERGY[hartree]      =                    0.4436365E-01   0.4142514E-01
 TEMPERATURE[K]               =                    0.1482418E+03   0.1384228E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              770
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4664044E-05   0.2432766E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853802E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5360260E+00   0.5411029E+00
 HARTREE   ENERGY[hartree]    =                    0.3800454E+03   0.3800418E+03
 KINETIC ENERGY[hartree]      =                    0.4337519E-01   0.4145745E-01
 TEMPERATURE[K]               =                    0.1449389E+03   0.1385307E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              780
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4751622E-05   0.2460915E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853813E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5360716E+00   0.5410349E+00
 HARTREE   ENERGY[hartree]    =                    0.3800456E+03   0.3800419E+03
 KINETIC ENERGY[hartree]      =                    0.4226275E-01   0.4147368E-01
 TEMPERATURE[K]               =                    0.1412216E+03   0.1385850E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              790
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4911800E-05   0.2490234E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853818E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5380647E+00   0.5409851E+00
 HARTREE   ENERGY[hartree]    =                    0.3800441E+03   0.3800419E+03
 KINETIC ENERGY[hartree]      =                    0.4180091E-01   0.4147946E-01
 TEMPERATURE[K]               =                    0.1396784E+03   0.1386042E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              800
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5055384E-05   0.2521344E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853819E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5401714E+00   0.5409634E+00
 HARTREE   ENERGY[hartree]    =                    0.3800426E+03   0.3800419E+03
 KINETIC ENERGY[hartree]      =                    0.4181579E-01   0.4148338E-01
 TEMPERATURE[K]               =                    0.1397281E+03   0.1386173E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              810
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5538919E-05   0.2555133E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853814E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5422114E+00   0.5409672E+00
 HARTREE   ENERGY[hartree]    =                    0.3800409E+03   0.3800419E+03
 KINETIC ENERGY[hartree]      =                    0.4239971E-01   0.4149079E-01
 TEMPERATURE[K]               =                    0.1416793E+03   0.1386421E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              820
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5452190E-05   0.2591544E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853815E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5451254E+00   0.5410007E+00
 HARTREE   ENERGY[hartree]    =                    0.3800382E+03   0.3800419E+03
 KINETIC ENERGY[hartree]      =                    0.4232571E-01   0.4150225E-01
 TEMPERATURE[K]               =                    0.1414320E+03   0.1386804E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              830
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4663279E-05   0.2621048E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5483917E+00   0.5410729E+00
 HARTREE   ENERGY[hartree]    =                    0.3800356E+03   0.3800418E+03
 KINETIC ENERGY[hartree]      =                    0.4122975E-01   0.4150570E-01
 TEMPERATURE[K]               =                    0.1377699E+03   0.1386919E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              840
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4948689E-05   0.2645464E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853829E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5495653E+00   0.5411708E+00
 HARTREE   ENERGY[hartree]    =                    0.3800351E+03   0.3800418E+03
 KINETIC ENERGY[hartree]      =                    0.4070100E-01   0.4149715E-01
 TEMPERATURE[K]               =                    0.1360030E+03   0.1386634E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              850
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5487507E-05   0.2677693E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5473165E+00   0.5412580E+00
 HARTREE   ENERGY[hartree]    =                    0.3800369E+03   0.3800417E+03
 KINETIC ENERGY[hartree]      =                    0.4150037E-01   0.4149212E-01
 TEMPERATURE[K]               =                    0.1386741E+03   0.1386466E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              860
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5703931E-05   0.2711521E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853806E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5430250E+00   0.5413018E+00
 HARTREE   ENERGY[hartree]    =                    0.3800397E+03   0.3800416E+03
 KINETIC ENERGY[hartree]      =                    0.4325489E-01   0.4150316E-01
 TEMPERATURE[K]               =                    0.1445369E+03   0.1386835E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              870
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5580405E-05   0.2744710E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853815E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5387962E+00   0.5412943E+00
 HARTREE   ENERGY[hartree]    =                    0.3800424E+03   0.3800416E+03
 KINETIC ENERGY[hartree]      =                    0.4488480E-01   0.4153407E-01
 TEMPERATURE[K]               =                    0.1499832E+03   0.1387868E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              880
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5697790E-05   0.2777563E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853785E+03   0.2853814E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5353711E+00   0.5412437E+00
 HARTREE   ENERGY[hartree]    =                    0.3800451E+03   0.3800417E+03
 KINETIC ENERGY[hartree]      =                    0.4531984E-01   0.4157656E-01
 TEMPERATURE[K]               =                    0.1514369E+03   0.1389287E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              890
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5571321E-05   0.2809765E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853795E+03   0.2853814E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5324858E+00   0.5411599E+00
 HARTREE   ENERGY[hartree]    =                    0.3800481E+03   0.3800417E+03
 KINETIC ENERGY[hartree]      =                    0.4429306E-01   0.4161292E-01
 TEMPERATURE[K]               =                    0.1480059E+03   0.1390502E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              900
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5680089E-05   0.2840438E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853796E+03   0.2853814E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5287306E+00   0.5410420E+00
 HARTREE   ENERGY[hartree]    =                    0.3800516E+03   0.3800418E+03
 KINETIC ENERGY[hartree]      =                    0.4426698E-01   0.4164084E-01
 TEMPERATURE[K]               =                    0.1479188E+03   0.1391435E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              910
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5450088E-05   0.2870175E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853784E+03   0.2853814E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5233473E+00   0.5408755E+00
 HARTREE   ENERGY[hartree]    =                    0.3800561E+03   0.3800419E+03
 KINETIC ENERGY[hartree]      =                    0.4535386E-01   0.4167583E-01
 TEMPERATURE[K]               =                    0.1515506E+03   0.1392604E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              920
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5448257E-05   0.2898790E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853775E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5174583E+00   0.5406491E+00
 HARTREE   ENERGY[hartree]    =                    0.3800611E+03   0.3800421E+03
 KINETIC ENERGY[hartree]      =                    0.4633213E-01   0.4172265E-01
 TEMPERATURE[K]               =                    0.1548195E+03   0.1394169E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              930
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5595205E-05   0.2926860E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5137909E+00   0.5403749E+00
 HARTREE   ENERGY[hartree]    =                    0.3800641E+03   0.3800424E+03
 KINETIC ENERGY[hartree]      =                    0.4640534E-01   0.4177330E-01
 TEMPERATURE[K]               =                    0.1550642E+03   0.1395861E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              940
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5421650E-05   0.2952412E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853779E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5144886E+00   0.5400919E+00
 HARTREE   ENERGY[hartree]    =                    0.3800637E+03   0.3800426E+03
 KINETIC ENERGY[hartree]      =                    0.4584427E-01   0.4181921E-01
 TEMPERATURE[K]               =                    0.1531893E+03   0.1397395E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              950
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5652379E-05   0.2979543E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853790E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5200155E+00   0.5398503E+00
 HARTREE   ENERGY[hartree]    =                    0.3800595E+03   0.3800428E+03
 KINETIC ENERGY[hartree]      =                    0.4481543E-01   0.4185528E-01
 TEMPERATURE[K]               =                    0.1497515E+03   0.1398601E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              960
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5797937E-05   0.3008487E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5293331E+00   0.5396948E+00
 HARTREE   ENERGY[hartree]    =                    0.3800519E+03   0.3800429E+03
 KINETIC ENERGY[hartree]      =                    0.4416488E-01   0.4188245E-01
 TEMPERATURE[K]               =                    0.1475776E+03   0.1399509E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              970
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5719405E-05   0.3035767E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853808E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5391227E+00   0.5396451E+00
 HARTREE   ENERGY[hartree]    =                    0.3800439E+03   0.3800430E+03
 KINETIC ENERGY[hartree]      =                    0.4303348E-01   0.4189997E-01
 TEMPERATURE[K]               =                    0.1437970E+03   0.1400094E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              980
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5854808E-05   0.3064422E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853822E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5451765E+00   0.5396780E+00
 HARTREE   ENERGY[hartree]    =                    0.3800390E+03   0.3800429E+03
 KINETIC ENERGY[hartree]      =                    0.4167166E-01   0.4190363E-01
 TEMPERATURE[K]               =                    0.1392465E+03   0.1400216E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                              990
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5526389E-05   0.3090954E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853830E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5465724E+00   0.5397445E+00
 HARTREE   ENERGY[hartree]    =                    0.3800379E+03   0.3800429E+03
 KINETIC ENERGY[hartree]      =                    0.4082054E-01   0.4189598E-01
 TEMPERATURE[K]               =                    0.1364025E+03   0.1399961E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1000
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5581999E-05   0.3116066E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853828E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5448195E+00   0.5398053E+00
 HARTREE   ENERGY[hartree]    =                    0.3800392E+03   0.3800429E+03
 KINETIC ENERGY[hartree]      =                    0.4104029E-01   0.4188553E-01
 TEMPERATURE[K]               =                    0.1371368E+03   0.1399611E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1010
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5561495E-05   0.3140158E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853813E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5406640E+00   0.5398341E+00
 HARTREE   ENERGY[hartree]    =                    0.3800422E+03   0.3800428E+03
 KINETIC ENERGY[hartree]      =                    0.4253035E-01   0.4188454E-01
 TEMPERATURE[K]               =                    0.1421158E+03   0.1399579E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1020
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5739121E-05   0.3164349E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853799E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5351527E+00   0.5398128E+00
 HARTREE   ENERGY[hartree]    =                    0.3800466E+03   0.3800428E+03
 KINETIC ENERGY[hartree]      =                    0.4395336E-01   0.4189904E-01
 TEMPERATURE[K]               =                    0.1468708E+03   0.1400063E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1030
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5889141E-05   0.3189946E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5309230E+00   0.5397426E+00
 HARTREE   ENERGY[hartree]    =                    0.3800500E+03   0.3800429E+03
 KINETIC ENERGY[hartree]      =                    0.4502740E-01   0.4192475E-01
 TEMPERATURE[K]               =                    0.1504598E+03   0.1400922E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1040
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6104272E-05   0.3217397E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853784E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5313106E+00   0.5396550E+00
 HARTREE   ENERGY[hartree]    =                    0.3800494E+03   0.3800430E+03
 KINETIC ENERGY[hartree]      =                    0.4554598E-01   0.4195802E-01
 TEMPERATURE[K]               =                    0.1521926E+03   0.1402034E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1050
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6132560E-05   0.3245152E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853795E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365181E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5378387E+00   0.5396055E+00
 HARTREE   ENERGY[hartree]    =                    0.3800443E+03   0.3800430E+03
 KINETIC ENERGY[hartree]      =                    0.4452138E-01   0.4198847E-01
 TEMPERATURE[K]               =                    0.1487689E+03   0.1403051E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1060
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6241755E-05   0.3272792E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853814E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365175E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5469430E+00   0.5396365E+00
 HARTREE   ENERGY[hartree]    =                    0.3800378E+03   0.3800430E+03
 KINETIC ENERGY[hartree]      =                    0.4261281E-01   0.4200280E-01
 TEMPERATURE[K]               =                    0.1423914E+03   0.1403530E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1070
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6129175E-05   0.3300306E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853833E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365174E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5531883E+00   0.5397404E+00
 HARTREE   ENERGY[hartree]    =                    0.3800336E+03   0.3800429E+03
 KINETIC ENERGY[hartree]      =                    0.4064078E-01   0.4199810E-01
 TEMPERATURE[K]               =                    0.1358018E+03   0.1403373E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1080
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6574527E-05   0.3328065E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853845E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365177E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5545884E+00   0.5398755E+00
 HARTREE   ENERGY[hartree]    =                    0.3800331E+03   0.3800428E+03
 KINETIC ENERGY[hartree]      =                    0.3957826E-01   0.4197896E-01
 TEMPERATURE[K]               =                    0.1322514E+03   0.1402734E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1090
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6574331E-05   0.3357483E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853845E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365181E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5529126E+00   0.5400034E+00
 HARTREE   ENERGY[hartree]    =                    0.3800343E+03   0.3800427E+03
 KINETIC ENERGY[hartree]      =                    0.3964311E-01   0.4195609E-01
 TEMPERATURE[K]               =                    0.1324681E+03   0.1401969E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1100
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6532544E-05   0.3385898E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853840E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5500882E+00   0.5401072E+00
 HARTREE   ENERGY[hartree]    =                    0.3800361E+03   0.3800427E+03
 KINETIC ENERGY[hartree]      =                    0.4013732E-01   0.4193784E-01
 TEMPERATURE[K]               =                    0.1341195E+03   0.1401359E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1110
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6658661E-05   0.3415292E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853836E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5462053E+00   0.5401789E+00
 HARTREE   ENERGY[hartree]    =                    0.3800391E+03   0.3800426E+03
 KINETIC ENERGY[hartree]      =                    0.4051534E-01   0.4192379E-01
 TEMPERATURE[K]               =                    0.1353826E+03   0.1400890E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1120
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6366731E-05   0.3442439E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853834E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5404576E+00   0.5402062E+00
 HARTREE   ENERGY[hartree]    =                    0.3800439E+03   0.3800426E+03
 KINETIC ENERGY[hartree]      =                    0.4066707E-01   0.4191174E-01
 TEMPERATURE[K]               =                    0.1358896E+03   0.1400487E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1130
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6388182E-05   0.3468674E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853821E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5320057E+00   0.5401696E+00
 HARTREE   ENERGY[hartree]    =                    0.3800505E+03   0.3800427E+03
 KINETIC ENERGY[hartree]      =                    0.4196552E-01   0.4190537E-01
 TEMPERATURE[K]               =                    0.1402284E+03   0.1400274E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1140
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6101632E-05   0.3493171E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5207716E+00   0.5400451E+00
 HARTREE   ENERGY[hartree]    =                    0.3800590E+03   0.3800428E+03
 KINETIC ENERGY[hartree]      =                    0.4505769E-01   0.4192010E-01
 TEMPERATURE[K]               =                    0.1505610E+03   0.1400767E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1150
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5999331E-05   0.3515187E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853753E+03   0.2853813E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5098141E+00   0.5398232E+00
 HARTREE   ENERGY[hartree]    =                    0.3800672E+03   0.3800429E+03
 KINETIC ENERGY[hartree]      =                    0.4861594E-01   0.4196473E-01
 TEMPERATURE[K]               =                    0.1624509E+03   0.1402258E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1160
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5885878E-05   0.3535367E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853734E+03   0.2853812E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5039296E+00   0.5395315E+00
 HARTREE   ENERGY[hartree]    =                    0.3800717E+03   0.3800432E+03
 KINETIC ENERGY[hartree]      =                    0.5049571E-01   0.4203311E-01
 TEMPERATURE[K]               =                    0.1687322E+03   0.1404543E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1170
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6076779E-05   0.3556896E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853746E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5059233E+00   0.5392309E+00
 HARTREE   ENERGY[hartree]    =                    0.3800707E+03   0.3800434E+03
 KINETIC ENERGY[hartree]      =                    0.4933026E-01   0.4210231E-01
 TEMPERATURE[K]               =                    0.1648378E+03   0.1406855E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1180
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6365736E-05   0.3579783E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853779E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5146854E+00   0.5389860E+00
 HARTREE   ENERGY[hartree]    =                    0.3800642E+03   0.3800436E+03
 KINETIC ENERGY[hartree]      =                    0.4614865E-01   0.4214909E-01
 TEMPERATURE[K]               =                    0.1542064E+03   0.1408419E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1190
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6316663E-05   0.3603355E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5258917E+00   0.5388336E+00
 HARTREE   ENERGY[hartree]    =                    0.3800553E+03   0.3800438E+03
 KINETIC ENERGY[hartree]      =                    0.4307936E-01   0.4216828E-01
 TEMPERATURE[K]               =                    0.1439504E+03   0.1409060E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1200
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6255282E-05   0.3626031E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5351303E+00   0.5387706E+00
 HARTREE   ENERGY[hartree]    =                    0.3800474E+03   0.3800438E+03
 KINETIC ENERGY[hartree]      =                    0.4176224E-01   0.4216805E-01
 TEMPERATURE[K]               =                    0.1395492E+03   0.1409052E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1210
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6475640E-05   0.3649002E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853820E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5402406E+00   0.5387666E+00
 HARTREE   ENERGY[hartree]    =                    0.3800427E+03   0.3800438E+03
 KINETIC ENERGY[hartree]      =                    0.4204006E-01   0.4216607E-01
 TEMPERATURE[K]               =                    0.1404775E+03   0.1408986E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1220
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6805222E-05   0.3673794E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5415319E+00   0.5387868E+00
 HARTREE   ENERGY[hartree]    =                    0.3800414E+03   0.3800438E+03
 KINETIC ENERGY[hartree]      =                    0.4244345E-01   0.4216609E-01
 TEMPERATURE[K]               =                    0.1418254E+03   0.1408987E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1230
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6713295E-05   0.3698846E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853813E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5403840E+00   0.5388050E+00
 HARTREE   ENERGY[hartree]    =                    0.3800421E+03   0.3800438E+03
 KINETIC ENERGY[hartree]      =                    0.4288407E-01   0.4217082E-01
 TEMPERATURE[K]               =                    0.1432978E+03   0.1409144E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1240
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6300863E-05   0.3720692E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853814E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5384569E+00   0.5388093E+00
 HARTREE   ENERGY[hartree]    =                    0.3800437E+03   0.3800438E+03
 KINETIC ENERGY[hartree]      =                    0.4259883E-01   0.4217506E-01
 TEMPERATURE[K]               =                    0.1423446E+03   0.1409286E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1250
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6302141E-05   0.3741061E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853811E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5362151E+00   0.5387970E+00
 HARTREE   ENERGY[hartree]    =                    0.3800457E+03   0.3800438E+03
 KINETIC ENERGY[hartree]      =                    0.4296056E-01   0.4217932E-01
 TEMPERATURE[K]               =                    0.1435534E+03   0.1409428E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1260
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6359875E-05   0.3762134E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5329775E+00   0.5387632E+00
 HARTREE   ENERGY[hartree]    =                    0.3800479E+03   0.3800438E+03
 KINETIC ENERGY[hartree]      =                    0.4439710E-01   0.4219123E-01
 TEMPERATURE[K]               =                    0.1483536E+03   0.1409826E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1270
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6327649E-05   0.3783127E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5286417E+00   0.5386995E+00
 HARTREE   ENERGY[hartree]    =                    0.3800510E+03   0.3800439E+03
 KINETIC ENERGY[hartree]      =                    0.4660344E-01   0.4221811E-01
 TEMPERATURE[K]               =                    0.1557261E+03   0.1410725E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1280
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6303707E-05   0.3802465E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853757E+03   0.2853811E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365180E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5238433E+00   0.5386001E+00
 HARTREE   ENERGY[hartree]    =                    0.3800547E+03   0.3800439E+03
 KINETIC ENERGY[hartree]      =                    0.4828264E-01   0.4226018E-01
 TEMPERATURE[K]               =                    0.1613372E+03   0.1412130E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1290
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6068090E-05   0.3821242E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853758E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365181E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5201301E+00   0.5384686E+00
 HARTREE   ENERGY[hartree]    =                    0.3800583E+03   0.3800440E+03
 KINETIC ENERGY[hartree]      =                    0.4821477E-01   0.4230805E-01
 TEMPERATURE[K]               =                    0.1611104E+03   0.1413730E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1300
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6193253E-05   0.3838819E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5189067E+00   0.5383206E+00
 HARTREE   ENERGY[hartree]    =                    0.3800601E+03   0.3800442E+03
 KINETIC ENERGY[hartree]      =                    0.4687969E-01   0.4234789E-01
 TEMPERATURE[K]               =                    0.1566492E+03   0.1415061E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1310
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6425114E-05   0.3857938E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5210709E+00   0.5381790E+00
 HARTREE   ENERGY[hartree]    =                    0.3800583E+03   0.3800443E+03
 KINETIC ENERGY[hartree]      =                    0.4666308E-01   0.4238063E-01
 TEMPERATURE[K]               =                    0.1559254E+03   0.1416155E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1320
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5893512E-05   0.3875328E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5273190E+00   0.5380728E+00
 HARTREE   ENERGY[hartree]    =                    0.3800529E+03   0.3800444E+03
 KINETIC ENERGY[hartree]      =                    0.4629661E-01   0.4241249E-01
 TEMPERATURE[K]               =                    0.1547008E+03   0.1417220E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1330
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6019991E-05   0.3890781E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853796E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5364591E+00   0.5380289E+00
 HARTREE   ENERGY[hartree]    =                    0.3800454E+03   0.3800444E+03
 KINETIC ENERGY[hartree]      =                    0.4431525E-01   0.4243455E-01
 TEMPERATURE[K]               =                    0.1480801E+03   0.1417957E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1340
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5969166E-05   0.3906367E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5455197E+00   0.5380552E+00
 HARTREE   ENERGY[hartree]    =                    0.3800382E+03   0.3800444E+03
 KINETIC ENERGY[hartree]      =                    0.4133540E-01   0.4243636E-01
 TEMPERATURE[K]               =                    0.1381229E+03   0.1418017E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1350
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5670663E-05   0.3920546E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853849E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5525137E+00   0.5381407E+00
 HARTREE   ENERGY[hartree]    =                    0.3800327E+03   0.3800443E+03
 KINETIC ENERGY[hartree]      =                    0.3892051E-01   0.4241775E-01
 TEMPERATURE[K]               =                    0.1300535E+03   0.1417396E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1360
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5803760E-05   0.3933547E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853860E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365208E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5561733E+00   0.5382636E+00
 HARTREE   ENERGY[hartree]    =                    0.3800298E+03   0.3800442E+03
 KINETIC ENERGY[hartree]      =                    0.3787666E-01   0.4238681E-01
 TEMPERATURE[K]               =                    0.1265654E+03   0.1416362E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1370
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5621082E-05   0.3946344E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853852E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5544953E+00   0.5383916E+00
 HARTREE   ENERGY[hartree]    =                    0.3800310E+03   0.3800441E+03
 KINETIC ENERGY[hartree]      =                    0.3867906E-01   0.4235581E-01
 TEMPERATURE[K]               =                    0.1292467E+03   0.1415326E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1380
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5702943E-05   0.3958271E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853829E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5461654E+00   0.5384786E+00
 HARTREE   ENERGY[hartree]    =                    0.3800376E+03   0.3800440E+03
 KINETIC ENERGY[hartree]      =                    0.4097914E-01   0.4233762E-01
 TEMPERATURE[K]               =                    0.1369324E+03   0.1414718E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1390
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5783877E-05   0.3970921E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853799E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5338661E+00   0.5384862E+00
 HARTREE   ENERGY[hartree]    =                    0.3800474E+03   0.3800440E+03
 KINETIC ENERGY[hartree]      =                    0.4399489E-01   0.4233968E-01
 TEMPERATURE[K]               =                    0.1470096E+03   0.1414787E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1400
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5991399E-05   0.3984988E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853778E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5225832E+00   0.5384068E+00
 HARTREE   ENERGY[hartree]    =                    0.3800563E+03   0.3800441E+03
 KINETIC ENERGY[hartree]      =                    0.4618928E-01   0.4236116E-01
 TEMPERATURE[K]               =                    0.1543422E+03   0.1415505E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1410
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5605427E-05   0.3997227E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853775E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365193E+03
 CORE OVLP ENERGY[hartree]    =                    0.5163242E+00   0.5382667E+00
 HARTREE   ENERGY[hartree]    =                    0.3800615E+03   0.3800442E+03
 KINETIC ENERGY[hartree]      =                    0.4637907E-01   0.4238962E-01
 TEMPERATURE[K]               =                    0.1549764E+03   0.1416456E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1420
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5574938E-05   0.4008381E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853810E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5159008E+00   0.5381074E+00
 HARTREE   ENERGY[hartree]    =                    0.3800620E+03   0.3800443E+03
 KINETIC ENERGY[hartree]      =                    0.4642897E-01   0.4241766E-01
 TEMPERATURE[K]               =                    0.1551431E+03   0.1417393E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1430
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5467004E-05   0.4018947E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5196239E+00   0.5379649E+00
 HARTREE   ENERGY[hartree]    =                    0.3800591E+03   0.3800444E+03
 KINETIC ENERGY[hartree]      =                    0.4620170E-01   0.4244586E-01
 TEMPERATURE[K]               =                    0.1543837E+03   0.1418335E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1440
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5191660E-05   0.4028001E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5237571E+00   0.5378544E+00
 HARTREE   ENERGY[hartree]    =                    0.3800562E+03   0.3800445E+03
 KINETIC ENERGY[hartree]      =                    0.4482470E-01   0.4246664E-01
 TEMPERATURE[K]               =                    0.1497824E+03   0.1419029E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1450
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5247831E-05   0.4035846E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853795E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5246107E+00   0.5377627E+00
 HARTREE   ENERGY[hartree]    =                    0.3800554E+03   0.3800446E+03
 KINETIC ENERGY[hartree]      =                    0.4425521E-01   0.4247965E-01
 TEMPERATURE[K]               =                    0.1478795E+03   0.1419464E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1460
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5006994E-05   0.4043596E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853787E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5224015E+00   0.5376653E+00
 HARTREE   ENERGY[hartree]    =                    0.3800568E+03   0.3800447E+03
 KINETIC ENERGY[hartree]      =                    0.4492827E-01   0.4249420E-01
 TEMPERATURE[K]               =                    0.1501285E+03   0.1419950E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1470
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4788818E-05   0.4049062E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853779E+03   0.2853809E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5201503E+00   0.5375522E+00
 HARTREE   ENERGY[hartree]    =                    0.3800582E+03   0.3800448E+03
 KINETIC ENERGY[hartree]      =                    0.4569442E-01   0.4251331E-01
 TEMPERATURE[K]               =                    0.1526886E+03   0.1420589E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1480
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5048407E-05   0.4055809E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853764E+03   0.2853808E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5201248E+00   0.5374329E+00
 HARTREE   ENERGY[hartree]    =                    0.3800579E+03   0.3800448E+03
 KINETIC ENERGY[hartree]      =                    0.4725234E-01   0.4254101E-01
 TEMPERATURE[K]               =                    0.1578944E+03   0.1421514E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1490
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4769138E-05   0.4061429E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853766E+03   0.2853808E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5229229E+00   0.5373257E+00
 HARTREE   ENERGY[hartree]    =                    0.3800557E+03   0.3800449E+03
 KINETIC ENERGY[hartree]      =                    0.4698163E-01   0.4257314E-01
 TEMPERATURE[K]               =                    0.1569898E+03   0.1422588E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1500
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5310433E-05   0.4067699E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853788E+03   0.2853808E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5269564E+00   0.5372445E+00
 HARTREE   ENERGY[hartree]    =                    0.3800534E+03   0.3800450E+03
 KINETIC ENERGY[hartree]      =                    0.4495497E-01   0.4259518E-01
 TEMPERATURE[K]               =                    0.1502177E+03   0.1423324E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1510
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5137773E-05   0.4074871E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853796E+03   0.2853808E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5299266E+00   0.5371881E+00
 HARTREE   ENERGY[hartree]    =                    0.3800514E+03   0.3800450E+03
 KINETIC ENERGY[hartree]      =                    0.4414598E-01   0.4260673E-01
 TEMPERATURE[K]               =                    0.1475145E+03   0.1423710E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1520
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5308268E-05   0.4082526E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853794E+03   0.2853808E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5315887E+00   0.5371468E+00
 HARTREE   ENERGY[hartree]    =                    0.3800498E+03   0.3800451E+03
 KINETIC ENERGY[hartree]      =                    0.4434602E-01   0.4261761E-01
 TEMPERATURE[K]               =                    0.1481829E+03   0.1424074E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1530
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4617212E-05   0.4088012E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853793E+03   0.2853808E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5325738E+00   0.5371144E+00
 HARTREE   ENERGY[hartree]    =                    0.3800487E+03   0.3800451E+03
 KINETIC ENERGY[hartree]      =                    0.4422815E-01   0.4262827E-01
 TEMPERATURE[K]               =                    0.1477890E+03   0.1424430E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1540
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4266134E-05   0.4090438E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853787E+03   0.2853808E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5324537E+00   0.5370852E+00
 HARTREE   ENERGY[hartree]    =                    0.3800488E+03   0.3800451E+03
 KINETIC ENERGY[hartree]      =                    0.4473327E-01   0.4264049E-01
 TEMPERATURE[K]               =                    0.1494769E+03   0.1424839E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1550
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4266887E-05   0.4091659E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853782E+03   0.2853807E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365182E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5308791E+00   0.5370506E+00
 HARTREE   ENERGY[hartree]    =                    0.3800500E+03   0.3800452E+03
 KINETIC ENERGY[hartree]      =                    0.4520272E-01   0.4265580E-01
 TEMPERATURE[K]               =                    0.1510456E+03   0.1425350E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1560
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4109695E-05   0.4092166E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853780E+03   0.2853807E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5273479E+00   0.5369996E+00
 HARTREE   ENERGY[hartree]    =                    0.3800526E+03   0.3800452E+03
 KINETIC ENERGY[hartree]      =                    0.4544061E-01   0.4267320E-01
 TEMPERATURE[K]               =                    0.1518405E+03   0.1425932E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1570
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4194270E-05   0.4092911E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853782E+03   0.2853807E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5229222E+00   0.5369225E+00
 HARTREE   ENERGY[hartree]    =                    0.3800562E+03   0.3800453E+03
 KINETIC ENERGY[hartree]      =                    0.4521050E-01   0.4269020E-01
 TEMPERATURE[K]               =                    0.1510716E+03   0.1426500E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1580
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4275602E-05   0.4093530E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853787E+03   0.2853807E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5200047E+00   0.5368225E+00
 HARTREE   ENERGY[hartree]    =                    0.3800589E+03   0.3800453E+03
 KINETIC ENERGY[hartree]      =                    0.4471968E-01   0.4270481E-01
 TEMPERATURE[K]               =                    0.1494315E+03   0.1426988E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1590
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4137198E-05   0.4094573E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853790E+03   0.2853807E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5192179E+00   0.5367131E+00
 HARTREE   ENERGY[hartree]    =                    0.3800599E+03   0.3800454E+03
 KINETIC ENERGY[hartree]      =                    0.4445041E-01   0.4271591E-01
 TEMPERATURE[K]               =                    0.1485317E+03   0.1427359E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1600
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4038461E-05   0.4094496E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853784E+03   0.2853807E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5194002E+00   0.5366043E+00
 HARTREE   ENERGY[hartree]    =                    0.3800601E+03   0.3800455E+03
 KINETIC ENERGY[hartree]      =                    0.4495401E-01   0.4272867E-01
 TEMPERATURE[K]               =                    0.1502145E+03   0.1427785E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1610
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4081313E-05   0.4094359E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853783E+03   0.2853807E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5189394E+00   0.5364966E+00
 HARTREE   ENERGY[hartree]    =                    0.3800608E+03   0.3800456E+03
 KINETIC ENERGY[hartree]      =                    0.4505460E-01   0.4274278E-01
 TEMPERATURE[K]               =                    0.1505506E+03   0.1428257E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1620
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4163581E-05   0.4094721E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853782E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5167069E+00   0.5363814E+00
 HARTREE   ENERGY[hartree]    =                    0.3800626E+03   0.3800457E+03
 KINETIC ENERGY[hartree]      =                    0.4525190E-01   0.4275769E-01
 TEMPERATURE[K]               =                    0.1512099E+03   0.1428755E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1630
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3908503E-05   0.4094169E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853782E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5149068E+00   0.5362534E+00
 HARTREE   ENERGY[hartree]    =                    0.3800639E+03   0.3800458E+03
 KINETIC ENERGY[hartree]      =                    0.4515456E-01   0.4277322E-01
 TEMPERATURE[K]               =                    0.1508847E+03   0.1429274E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1640
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3710900E-05   0.4092392E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853793E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5165545E+00   0.5361268E+00
 HARTREE   ENERGY[hartree]    =                    0.3800629E+03   0.3800459E+03
 KINETIC ENERGY[hartree]      =                    0.4397716E-01   0.4278428E-01
 TEMPERATURE[K]               =                    0.1469504E+03   0.1429643E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1650
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3794747E-05   0.4090738E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853805E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5204473E+00   0.5360210E+00
 HARTREE   ENERGY[hartree]    =                    0.3800602E+03   0.3800460E+03
 KINETIC ENERGY[hartree]      =                    0.4283325E-01   0.4278711E-01
 TEMPERATURE[K]               =                    0.1431280E+03   0.1429738E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1660
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3740227E-05   0.4088600E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853802E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5229651E+00   0.5359371E+00
 HARTREE   ENERGY[hartree]    =                    0.3800582E+03   0.3800461E+03
 KINETIC ENERGY[hartree]      =                    0.4309853E-01   0.4278770E-01
 TEMPERATURE[K]               =                    0.1440144E+03   0.1429758E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1670
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3868674E-05   0.4087088E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853791E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5214936E+00   0.5358568E+00
 HARTREE   ENERGY[hartree]    =                    0.3800592E+03   0.3800462E+03
 KINETIC ENERGY[hartree]      =                    0.4420870E-01   0.4279297E-01
 TEMPERATURE[K]               =                    0.1477240E+03   0.1429934E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1680
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3862958E-05   0.4085858E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853777E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5158104E+00   0.5357543E+00
 HARTREE   ENERGY[hartree]    =                    0.3800634E+03   0.3800463E+03
 KINETIC ENERGY[hartree]      =                    0.4559937E-01   0.4280587E-01
 TEMPERATURE[K]               =                    0.1523710E+03   0.1430365E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1690
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3744744E-05   0.4084283E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5091206E+00   0.5356138E+00
 HARTREE   ENERGY[hartree]    =                    0.3800685E+03   0.3800464E+03
 KINETIC ENERGY[hartree]      =                    0.4616631E-01   0.4282507E-01
 TEMPERATURE[K]               =                    0.1542655E+03   0.1431006E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1700
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3798151E-05   0.4082434E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853778E+03   0.2853806E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365217E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5060148E+00   0.5354454E+00
 HARTREE   ENERGY[hartree]    =                    0.3800709E+03   0.3800465E+03
 KINETIC ENERGY[hartree]      =                    0.4555396E-01   0.4284320E-01
 TEMPERATURE[K]               =                    0.1522193E+03   0.1431612E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1710
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3876060E-05   0.4080782E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853783E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365219E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5083751E+00   0.5352783E+00
 HARTREE   ENERGY[hartree]    =                    0.3800689E+03   0.3800467E+03
 KINETIC ENERGY[hartree]      =                    0.4506419E-01   0.4285719E-01
 TEMPERATURE[K]               =                    0.1505827E+03   0.1432080E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1720
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4098429E-05   0.4080646E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853788E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5153124E+00   0.5351424E+00
 HARTREE   ENERGY[hartree]    =                    0.3800633E+03   0.3800468E+03
 KINETIC ENERGY[hartree]      =                    0.4456669E-01   0.4286890E-01
 TEMPERATURE[K]               =                    0.1489203E+03   0.1432471E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1730
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4214416E-05   0.4080768E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5239825E+00   0.5350554E+00
 HARTREE   ENERGY[hartree]    =                    0.3800565E+03   0.3800468E+03
 KINETIC ENERGY[hartree]      =                    0.4374718E-01   0.4287563E-01
 TEMPERATURE[K]               =                    0.1461819E+03   0.1432696E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1740
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4261218E-05   0.4081752E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5310057E+00   0.5350155E+00
 HARTREE   ENERGY[hartree]    =                    0.3800507E+03   0.3800469E+03
 KINETIC ENERGY[hartree]      =                    0.4370312E-01   0.4288016E-01
 TEMPERATURE[K]               =                    0.1460346E+03   0.1432847E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1750
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4704442E-05   0.4084073E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853793E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365180E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5344933E+00   0.5350051E+00
 HARTREE   ENERGY[hartree]    =                    0.3800477E+03   0.3800469E+03
 KINETIC ENERGY[hartree]      =                    0.4426271E-01   0.4288661E-01
 TEMPERATURE[K]               =                    0.1479045E+03   0.1433063E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1760
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4639962E-05   0.4087557E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853794E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365179E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5353604E+00   0.5350058E+00
 HARTREE   ENERGY[hartree]    =                    0.3800470E+03   0.3800469E+03
 KINETIC ENERGY[hartree]      =                    0.4412558E-01   0.4289454E-01
 TEMPERATURE[K]               =                    0.1474463E+03   0.1433328E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1770
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4609286E-05   0.4090492E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365181E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5348720E+00   0.5350067E+00
 HARTREE   ENERGY[hartree]    =                    0.3800475E+03   0.3800469E+03
 KINETIC ENERGY[hartree]      =                    0.4387235E-01   0.4290062E-01
 TEMPERATURE[K]               =                    0.1466001E+03   0.1433531E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1780
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4625911E-05   0.4093552E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853801E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5335664E+00   0.5350024E+00
 HARTREE   ENERGY[hartree]    =                    0.3800489E+03   0.3800469E+03
 KINETIC ENERGY[hartree]      =                    0.4349107E-01   0.4290493E-01
 TEMPERATURE[K]               =                    0.1453261E+03   0.1433675E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1790
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4596466E-05   0.4096230E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853801E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5299485E+00   0.5349849E+00
 HARTREE   ENERGY[hartree]    =                    0.3800521E+03   0.3800469E+03
 KINETIC ENERGY[hartree]      =                    0.4343417E-01   0.4290765E-01
 TEMPERATURE[K]               =                    0.1451359E+03   0.1433766E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1800
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5128271E-05   0.4100350E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853791E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5219217E+00   0.5349345E+00
 HARTREE   ENERGY[hartree]    =                    0.3800586E+03   0.3800470E+03
 KINETIC ENERGY[hartree]      =                    0.4461832E-01   0.4291360E-01
 TEMPERATURE[K]               =                    0.1490928E+03   0.1433965E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1810
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4838001E-05   0.4105726E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853769E+03   0.2853805E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.5103964E+00   0.5348286E+00
 HARTREE   ENERGY[hartree]    =                    0.3800679E+03   0.3800471E+03
 KINETIC ENERGY[hartree]      =                    0.4673754E-01   0.4292927E-01
 TEMPERATURE[K]               =                    0.1561742E+03   0.1434488E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1820
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4976126E-05   0.4110166E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853746E+03   0.2853804E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4982069E+00   0.5346572E+00
 HARTREE   ENERGY[hartree]    =                    0.3800777E+03   0.3800472E+03
 KINETIC ENERGY[hartree]      =                    0.4905526E-01   0.4295714E-01
 TEMPERATURE[K]               =                    0.1639189E+03   0.1435420E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1830
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4825379E-05   0.4114333E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853719E+03   0.2853804E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4874238E+00   0.5344247E+00
 HARTREE   ENERGY[hartree]    =                    0.3800862E+03   0.3800474E+03
 KINETIC ENERGY[hartree]      =                    0.5174354E-01   0.4299839E-01
 TEMPERATURE[K]               =                    0.1729019E+03   0.1436798E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1840
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4827338E-05   0.4118315E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853703E+03   0.2853804E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4793222E+00   0.5341435E+00
 HARTREE   ENERGY[hartree]    =                    0.3800928E+03   0.3800476E+03
 KINETIC ENERGY[hartree]      =                    0.5331390E-01   0.4305160E-01
 TEMPERATURE[K]               =                    0.1781492E+03   0.1438576E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1850
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4955155E-05   0.4122617E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853711E+03   0.2853803E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4750180E+00   0.5338326E+00
 HARTREE   ENERGY[hartree]    =                    0.3800969E+03   0.3800479E+03
 KINETIC ENERGY[hartree]      =                    0.5253030E-01   0.4310551E-01
 TEMPERATURE[K]               =                    0.1755308E+03   0.1440377E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1860
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5011348E-05   0.4126688E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853726E+03   0.2853803E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365214E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4741999E+00   0.5335127E+00
 HARTREE   ENERGY[hartree]    =                    0.3800979E+03   0.3800482E+03
 KINETIC ENERGY[hartree]      =                    0.5103835E-01   0.4315160E-01
 TEMPERATURE[K]               =                    0.1705454E+03   0.1441918E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1870
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5097150E-05   0.4132159E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853732E+03   0.2853802E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365219E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4754366E+00   0.5331986E+00
 HARTREE   ENERGY[hartree]    =                    0.3800967E+03   0.3800484E+03
 KINETIC ENERGY[hartree]      =                    0.5050059E-01   0.4319150E-01
 TEMPERATURE[K]               =                    0.1687485E+03   0.1443251E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1880
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4821369E-05   0.4136453E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853725E+03   0.2853802E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365213E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4775397E+00   0.5328972E+00
 HARTREE   ENERGY[hartree]    =                    0.3800944E+03   0.3800487E+03
 KINETIC ENERGY[hartree]      =                    0.5112717E-01   0.4323225E-01
 TEMPERATURE[K]               =                    0.1708422E+03   0.1444612E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1890
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4885888E-05   0.4140232E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853726E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365209E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4807408E+00   0.5326130E+00
 HARTREE   ENERGY[hartree]    =                    0.3800918E+03   0.3800489E+03
 KINETIC ENERGY[hartree]      =                    0.5098297E-01   0.4327410E-01
 TEMPERATURE[K]               =                    0.1703604E+03   0.1446011E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1900
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5000461E-05   0.4144151E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853736E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4858451E+00   0.5323538E+00
 HARTREE   ENERGY[hartree]    =                    0.3800880E+03   0.3800491E+03
 KINETIC ENERGY[hartree]      =                    0.5007775E-01   0.4331245E-01
 TEMPERATURE[K]               =                    0.1673356E+03   0.1447292E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1910
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4729765E-05   0.4149645E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853754E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4925919E+00   0.5321295E+00
 HARTREE   ENERGY[hartree]    =                    0.3800831E+03   0.3800493E+03
 KINETIC ENERGY[hartree]      =                    0.4817888E-01   0.4334317E-01
 TEMPERATURE[K]               =                    0.1609905E+03   0.1448319E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1920
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5157237E-05   0.4153866E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853770E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4977144E+00   0.5319398E+00
 HARTREE   ENERGY[hartree]    =                    0.3800796E+03   0.3800495E+03
 KINETIC ENERGY[hartree]      =                    0.4666188E-01   0.4336326E-01
 TEMPERATURE[K]               =                    0.1559214E+03   0.1448990E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1930
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5234637E-05   0.4159645E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853765E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4978071E+00   0.5317651E+00
 HARTREE   ENERGY[hartree]    =                    0.3800800E+03   0.3800496E+03
 KINETIC ENERGY[hartree]      =                    0.4719195E-01   0.4338110E-01
 TEMPERATURE[K]               =                    0.1576926E+03   0.1449586E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1940
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5100868E-05   0.4165246E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853750E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4938614E+00   0.5315797E+00
 HARTREE   ENERGY[hartree]    =                    0.3800829E+03   0.3800498E+03
 KINETIC ENERGY[hartree]      =                    0.4871223E-01   0.4340499E-01
 TEMPERATURE[K]               =                    0.1627727E+03   0.1450385E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1950
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5012776E-05   0.4169630E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853742E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4914192E+00   0.5313773E+00
 HARTREE   ENERGY[hartree]    =                    0.3800841E+03   0.3800500E+03
 KINETIC ENERGY[hartree]      =                    0.4943196E-01   0.4343500E-01
 TEMPERATURE[K]               =                    0.1651776E+03   0.1451387E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1960
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5061264E-05   0.4174394E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853755E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4956472E+00   0.5311822E+00
 HARTREE   ENERGY[hartree]    =                    0.3800805E+03   0.3800501E+03
 KINETIC ENERGY[hartree]      =                    0.4819826E-01   0.4346311E-01
 TEMPERATURE[K]               =                    0.1610552E+03   0.1452327E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1970
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4973976E-05   0.4178315E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853782E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5052235E+00   0.5310276E+00
 HARTREE   ENERGY[hartree]    =                    0.3800733E+03   0.3800503E+03
 KINETIC ENERGY[hartree]      =                    0.4540293E-01   0.4347926E-01
 TEMPERATURE[K]               =                    0.1517146E+03   0.1452866E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1980
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4475232E-05   0.4180533E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853794E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5133425E+00   0.5309217E+00
 HARTREE   ENERGY[hartree]    =                    0.3800667E+03   0.3800504E+03
 KINETIC ENERGY[hartree]      =                    0.4411990E-01   0.4348435E-01
 TEMPERATURE[K]               =                    0.1474273E+03   0.1453036E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             1990
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4483114E-05   0.4182306E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5170012E+00   0.5308448E+00
 HARTREE   ENERGY[hartree]    =                    0.3800632E+03   0.3800504E+03
 KINETIC ENERGY[hartree]      =                    0.4459480E-01   0.4348852E-01
 TEMPERATURE[K]               =                    0.1490142E+03   0.1453176E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2000
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4392156E-05   0.4183279E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5198656E+00   0.5307830E+00
 HARTREE   ENERGY[hartree]    =                    0.3800607E+03   0.3800505E+03
 KINETIC ENERGY[hartree]      =                    0.4460968E-01   0.4349458E-01
 TEMPERATURE[K]               =                    0.1490639E+03   0.1453378E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2010
 CONSERVED QNTY               =                                    0.2854234E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3995570E-05   0.4183982E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853799E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5236019E+00   0.5307390E+00
 HARTREE   ENERGY[hartree]    =                    0.3800579E+03   0.3800505E+03
 KINETIC ENERGY[hartree]      =                    0.4348343E-01   0.4349733E-01
 TEMPERATURE[K]               =                    0.1453005E+03   0.1453470E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2020
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3857983E-05   0.4182841E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853804E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5253388E+00   0.5307098E+00
 HARTREE   ENERGY[hartree]    =                    0.3800565E+03   0.3800506E+03
 KINETIC ENERGY[hartree]      =                    0.4292998E-01   0.4349538E-01
 TEMPERATURE[K]               =                    0.1434512E+03   0.1453405E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2030
 CONSERVED QNTY               =                                    0.2854233E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.3830222E-05   0.4181090E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5235967E+00   0.5306798E+00
 HARTREE   ENERGY[hartree]    =                    0.3800577E+03   0.3800506E+03
 KINETIC ENERGY[hartree]      =                    0.4334200E-01   0.4349327E-01
 TEMPERATURE[K]               =                    0.1448280E+03   0.1453334E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2040
 CONSERVED QNTY               =                                    0.2854235E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4524029E-05   0.4181842E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853792E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5205660E+00   0.5306365E+00
 HARTREE   ENERGY[hartree]    =                    0.3800599E+03   0.3800506E+03
 KINETIC ENERGY[hartree]      =                    0.4436450E-01   0.4349559E-01
 TEMPERATURE[K]               =                    0.1482447E+03   0.1453412E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2050
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5079646E-05   0.4183614E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853793E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5199140E+00   0.5305843E+00
 HARTREE   ENERGY[hartree]    =                    0.3800604E+03   0.3800507E+03
 KINETIC ENERGY[hartree]      =                    0.4433493E-01   0.4349983E-01
 TEMPERATURE[K]               =                    0.1481459E+03   0.1453553E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2060
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5060757E-05   0.4188013E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853805E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5225910E+00   0.5305384E+00
 HARTREE   ENERGY[hartree]    =                    0.3800582E+03   0.3800507E+03
 KINETIC ENERGY[hartree]      =                    0.4318770E-01   0.4350115E-01
 TEMPERATURE[K]               =                    0.1443124E+03   0.1453598E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2070
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5121741E-05   0.4192090E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853815E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5275179E+00   0.5305125E+00
 HARTREE   ENERGY[hartree]    =                    0.3800541E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4220610E-01   0.4349698E-01
 TEMPERATURE[K]               =                    0.1410323E+03   0.1453458E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2080
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5430537E-05   0.4197776E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853827E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365209E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5329586E+00   0.5305129E+00
 HARTREE   ENERGY[hartree]    =                    0.3800497E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4105044E-01   0.4348761E-01
 TEMPERATURE[K]               =                    0.1371707E+03   0.1453145E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2090
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5197354E-05   0.4202965E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853833E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5356739E+00   0.5305335E+00
 HARTREE   ENERGY[hartree]    =                    0.3800478E+03   0.3800507E+03
 KINETIC ENERGY[hartree]      =                    0.4045788E-01   0.4347387E-01
 TEMPERATURE[K]               =                    0.1351906E+03   0.1452686E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2100
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5257078E-05   0.4207692E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5333954E+00   0.5305540E+00
 HARTREE   ENERGY[hartree]    =                    0.3800496E+03   0.3800507E+03
 KINETIC ENERGY[hartree]      =                    0.4146825E-01   0.4346164E-01
 TEMPERATURE[K]               =                    0.1385668E+03   0.1452277E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2110
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5200516E-05   0.4213193E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5273120E+00   0.5305524E+00
 HARTREE   ENERGY[hartree]    =                    0.3800543E+03   0.3800507E+03
 KINETIC ENERGY[hartree]      =                    0.4267170E-01   0.4345592E-01
 TEMPERATURE[K]               =                    0.1425881E+03   0.1452086E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2120
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5099554E-05   0.4217639E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365214E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5209933E+00   0.5305202E+00
 HARTREE   ENERGY[hartree]    =                    0.3800595E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4264492E-01   0.4345238E-01
 TEMPERATURE[K]               =                    0.1424987E+03   0.1451968E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2130
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4897726E-05   0.4221363E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853807E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365219E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5167200E+00   0.5304635E+00
 HARTREE   ENERGY[hartree]    =                    0.3800629E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4290655E-01   0.4344883E-01
 TEMPERATURE[K]               =                    0.1433729E+03   0.1451849E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2140
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5001777E-05   0.4224746E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853796E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365213E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5147542E+00   0.5303934E+00
 HARTREE   ENERGY[hartree]    =                    0.3800644E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.4402792E-01   0.4344914E-01
 TEMPERATURE[K]               =                    0.1471200E+03   0.1451860E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2150
 CONSERVED QNTY               =                                    0.2854236E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.4950378E-05   0.4228479E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853785E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5141970E+00   0.5303190E+00
 HARTREE   ENERGY[hartree]    =                    0.3800647E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.4514680E-01   0.4345454E-01
 TEMPERATURE[K]               =                    0.1508587E+03   0.1452040E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2160
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5072880E-05   0.4232312E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853773E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5136422E+00   0.5302430E+00
 HARTREE   ENERGY[hartree]    =                    0.3800649E+03   0.3800510E+03
 KINETIC ENERGY[hartree]      =                    0.4641916E-01   0.4346584E-01
 TEMPERATURE[K]               =                    0.1551103E+03   0.1452418E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2170
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5009424E-05   0.4235788E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853770E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5130408E+00   0.5301649E+00
 HARTREE   ENERGY[hartree]    =                    0.3800654E+03   0.3800511E+03
 KINETIC ENERGY[hartree]      =                    0.4661869E-01   0.4348037E-01
 TEMPERATURE[K]               =                    0.1557771E+03   0.1452903E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2180
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5446445E-05   0.4240518E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853769E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5134182E+00   0.5300867E+00
 HARTREE   ENERGY[hartree]    =                    0.3800651E+03   0.3800511E+03
 KINETIC ENERGY[hartree]      =                    0.4687623E-01   0.4349511E-01
 TEMPERATURE[K]               =                    0.1566377E+03   0.1453396E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2190
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5635722E-05   0.4246718E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853763E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5153270E+00   0.5300149E+00
 HARTREE   ENERGY[hartree]    =                    0.3800634E+03   0.3800512E+03
 KINETIC ENERGY[hartree]      =                    0.4757249E-01   0.4351256E-01
 TEMPERATURE[K]               =                    0.1589642E+03   0.1453979E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2200
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6039848E-05   0.4253799E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853765E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5169511E+00   0.5299529E+00
 HARTREE   ENERGY[hartree]    =                    0.3800619E+03   0.3800513E+03
 KINETIC ENERGY[hartree]      =                    0.4744422E-01   0.4353088E-01
 TEMPERATURE[K]               =                    0.1585356E+03   0.1454591E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2210
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5954676E-05   0.4261303E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853769E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5160050E+00   0.5298928E+00
 HARTREE   ENERGY[hartree]    =                    0.3800629E+03   0.3800513E+03
 KINETIC ENERGY[hartree]      =                    0.4702995E-01   0.4354750E-01
 TEMPERATURE[K]               =                    0.1571513E+03   0.1455147E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2220
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6162942E-05   0.4269326E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5129513E+00   0.5298230E+00
 HARTREE   ENERGY[hartree]    =                    0.3800654E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4686180E-01   0.4356243E-01
 TEMPERATURE[K]               =                    0.1565894E+03   0.1455645E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2230
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6072797E-05   0.4277609E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5109244E+00   0.5297412E+00
 HARTREE   ENERGY[hartree]    =                    0.3800668E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4687359E-01   0.4357735E-01
 TEMPERATURE[K]               =                    0.1566288E+03   0.1456144E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2240
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5982190E-05   0.4285297E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853777E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5129066E+00   0.5296604E+00
 HARTREE   ENERGY[hartree]    =                    0.3800652E+03   0.3800515E+03
 KINETIC ENERGY[hartree]      =                    0.4626701E-01   0.4359072E-01
 TEMPERATURE[K]               =                    0.1546019E+03   0.1456591E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2250
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5828618E-05   0.4292747E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853785E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5187614E+00   0.5295992E+00
 HARTREE   ENERGY[hartree]    =                    0.3800607E+03   0.3800515E+03
 KINETIC ENERGY[hartree]      =                    0.4535818E-01   0.4360039E-01
 TEMPERATURE[K]               =                    0.1515651E+03   0.1456914E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2260
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6040334E-05   0.4300155E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853792E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5257351E+00   0.5295684E+00
 HARTREE   ENERGY[hartree]    =                    0.3800553E+03   0.3800516E+03
 KINETIC ENERGY[hartree]      =                    0.4475888E-01   0.4360669E-01
 TEMPERATURE[K]               =                    0.1495625E+03   0.1457124E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2270
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5987780E-05   0.4307938E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5317361E+00   0.5295665E+00
 HARTREE   ENERGY[hartree]    =                    0.3800504E+03   0.3800516E+03
 KINETIC ENERGY[hartree]      =                    0.4395298E-01   0.4361017E-01
 TEMPERATURE[K]               =                    0.1468696E+03   0.1457241E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2280
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5875602E-05   0.4314989E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5367047E+00   0.5295883E+00
 HARTREE   ENERGY[hartree]    =                    0.3800466E+03   0.3800516E+03
 KINETIC ENERGY[hartree]      =                    0.4218500E-01   0.4360766E-01
 TEMPERATURE[K]               =                    0.1409618E+03   0.1457157E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2290
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5923098E-05   0.4322024E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853832E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5409043E+00   0.5296298E+00
 HARTREE   ENERGY[hartree]    =                    0.3800434E+03   0.3800515E+03
 KINETIC ENERGY[hartree]      =                    0.4077259E-01   0.4359778E-01
 TEMPERATURE[K]               =                    0.1362423E+03   0.1456827E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2300
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5957124E-05   0.4329115E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853836E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5439936E+00   0.5296867E+00
 HARTREE   ENERGY[hartree]    =                    0.3800410E+03   0.3800515E+03
 KINETIC ENERGY[hartree]      =                    0.4029754E-01   0.4358406E-01
 TEMPERATURE[K]               =                    0.1346549E+03   0.1456368E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2310
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6156741E-05   0.4336888E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853834E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5455228E+00   0.5297529E+00
 HARTREE   ENERGY[hartree]    =                    0.3800396E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4058554E-01   0.4357040E-01
 TEMPERATURE[K]               =                    0.1356172E+03   0.1455912E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2320
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7059655E-05   0.4346582E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853831E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5447751E+00   0.5298201E+00
 HARTREE   ENERGY[hartree]    =                    0.3800402E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4112406E-01   0.4355868E-01
 TEMPERATURE[K]               =                    0.1374167E+03   0.1455520E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2330
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7141938E-05   0.4358316E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5409872E+00   0.5298766E+00
 HARTREE   ENERGY[hartree]    =                    0.3800434E+03   0.3800513E+03
 KINETIC ENERGY[hartree]      =                    0.4166275E-01   0.4354942E-01
 TEMPERATURE[K]               =                    0.1392167E+03   0.1455211E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2340
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6932182E-05   0.4369578E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853815E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5340550E+00   0.5299086E+00
 HARTREE   ENERGY[hartree]    =                    0.3800490E+03   0.3800513E+03
 KINETIC ENERGY[hartree]      =                    0.4270117E-01   0.4354353E-01
 TEMPERATURE[K]               =                    0.1426866E+03   0.1455014E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2350
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7171339E-05   0.4381360E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5260328E+00   0.5299073E+00
 HARTREE   ENERGY[hartree]    =                    0.3800556E+03   0.3800513E+03
 KINETIC ENERGY[hartree]      =                    0.4432138E-01   0.4354361E-01
 TEMPERATURE[K]               =                    0.1481006E+03   0.1455017E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2360
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6892869E-05   0.4392342E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853781E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5208644E+00   0.5298771E+00
 HARTREE   ENERGY[hartree]    =                    0.3800594E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4608930E-01   0.4355122E-01
 TEMPERATURE[K]               =                    0.1540081E+03   0.1455271E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2370
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6905094E-05   0.4402817E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5220027E+00   0.5298393E+00
 HARTREE   ENERGY[hartree]    =                    0.3800578E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4680836E-01   0.4356408E-01
 TEMPERATURE[K]               =                    0.1564109E+03   0.1455700E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2380
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6828186E-05   0.4413157E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853787E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5291718E+00   0.5298214E+00
 HARTREE   ENERGY[hartree]    =                    0.3800518E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4544125E-01   0.4357540E-01
 TEMPERATURE[K]               =                    0.1518427E+03   0.1456079E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2390
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6834332E-05   0.4422882E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853811E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5380673E+00   0.5298394E+00
 HARTREE   ENERGY[hartree]    =                    0.3800449E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4304464E-01   0.4357757E-01
 TEMPERATURE[K]               =                    0.1438343E+03   0.1456151E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2400
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6684603E-05   0.4432351E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853828E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5444804E+00   0.5298896E+00
 HARTREE   ENERGY[hartree]    =                    0.3800398E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4138323E-01   0.4357103E-01
 TEMPERATURE[K]               =                    0.1382827E+03   0.1455933E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2410
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6543499E-05   0.4441340E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853836E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5481761E+00   0.5299592E+00
 HARTREE   ENERGY[hartree]    =                    0.3800368E+03   0.3800513E+03
 KINETIC ENERGY[hartree]      =                    0.4053505E-01   0.4355989E-01
 TEMPERATURE[K]               =                    0.1354485E+03   0.1455561E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2420
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6462760E-05   0.4450053E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853842E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5511672E+00   0.5300412E+00
 HARTREE   ENERGY[hartree]    =                    0.3800344E+03   0.3800512E+03
 KINETIC ENERGY[hartree]      =                    0.3983250E-01   0.4354580E-01
 TEMPERATURE[K]               =                    0.1331009E+03   0.1455090E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2430
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6375579E-05   0.4458124E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853853E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5547188E+00   0.5301360E+00
 HARTREE   ENERGY[hartree]    =                    0.3800317E+03   0.3800512E+03
 KINETIC ENERGY[hartree]      =                    0.3874206E-01   0.4352830E-01
 TEMPERATURE[K]               =                    0.1294572E+03   0.1454505E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2440
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6478501E-05   0.4466026E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853866E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5576444E+00   0.5302440E+00
 HARTREE   ENERGY[hartree]    =                    0.3800295E+03   0.3800511E+03
 KINETIC ENERGY[hartree]      =                    0.3745017E-01   0.4350560E-01
 TEMPERATURE[K]               =                    0.1251403E+03   0.1453746E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2450
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6547699E-05   0.4474498E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853871E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5576584E+00   0.5303571E+00
 HARTREE   ENERGY[hartree]    =                    0.3800297E+03   0.3800510E+03
 KINETIC ENERGY[hartree]      =                    0.3701817E-01   0.4347939E-01
 TEMPERATURE[K]               =                    0.1236968E+03   0.1452871E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2460
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6526190E-05   0.4482921E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853864E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365208E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5537921E+00   0.5304606E+00
 HARTREE   ENERGY[hartree]    =                    0.3800327E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.3766417E-01   0.4345441E-01
 TEMPERATURE[K]               =                    0.1258554E+03   0.1452036E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2470
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6839054E-05   0.4492005E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853852E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365208E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5471465E+00   0.5305410E+00
 HARTREE   ENERGY[hartree]    =                    0.3800380E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.3902588E-01   0.4343382E-01
 TEMPERATURE[K]               =                    0.1304056E+03   0.1451348E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2480
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6781049E-05   0.4500908E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853830E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5391584E+00   0.5305905E+00
 HARTREE   ENERGY[hartree]    =                    0.3800444E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4117977E-01   0.4342035E-01
 TEMPERATURE[K]               =                    0.1376028E+03   0.1450898E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2490
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6801184E-05   0.4510158E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853803E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5309316E+00   0.5306066E+00
 HARTREE   ENERGY[hartree]    =                    0.3800509E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4392105E-01   0.4341737E-01
 TEMPERATURE[K]               =                    0.1467629E+03   0.1450798E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2500
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6649087E-05   0.4518774E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853778E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5243313E+00   0.5305924E+00
 HARTREE   ENERGY[hartree]    =                    0.3800560E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4630817E-01   0.4342480E-01
 TEMPERATURE[K]               =                    0.1547395E+03   0.1451046E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2510
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6765276E-05   0.4527642E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853759E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365174E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5213036E+00   0.5305595E+00
 HARTREE   ENERGY[hartree]    =                    0.3800581E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4822784E-01   0.4344068E-01
 TEMPERATURE[K]               =                    0.1611541E+03   0.1451577E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2520
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7044446E-05   0.4537215E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853757E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365169E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5223409E+00   0.5305238E+00
 HARTREE   ENERGY[hartree]    =                    0.3800573E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.4851016E-01   0.4346117E-01
 TEMPERATURE[K]               =                    0.1620975E+03   0.1452262E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2530
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7038394E-05   0.4547244E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365175E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5263783E+00   0.5304995E+00
 HARTREE   ENERGY[hartree]    =                    0.3800543E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.4688627E-01   0.4347790E-01
 TEMPERATURE[K]               =                    0.1566712E+03   0.1452821E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2540
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7321500E-05   0.4557864E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853793E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365182E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5315722E+00   0.5304945E+00
 HARTREE   ENERGY[hartree]    =                    0.3800503E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.4504845E-01   0.4348715E-01
 TEMPERATURE[K]               =                    0.1505301E+03   0.1453130E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2550
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7344909E-05   0.4568654E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853804E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5361105E+00   0.5305090E+00
 HARTREE   ENERGY[hartree]    =                    0.3800466E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.4391555E-01   0.4349051E-01
 TEMPERATURE[K]               =                    0.1467445E+03   0.1453242E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2560
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7376012E-05   0.4579663E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5383416E+00   0.5305366E+00
 HARTREE   ENERGY[hartree]    =                    0.3800445E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.4335577E-01   0.4349088E-01
 TEMPERATURE[K]               =                    0.1448740E+03   0.1453254E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2570
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7356675E-05   0.4590747E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5378122E+00   0.5305666E+00
 HARTREE   ENERGY[hartree]    =                    0.3800447E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4336897E-01   0.4349023E-01
 TEMPERATURE[K]               =                    0.1449181E+03   0.1453233E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2580
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7113350E-05   0.4600657E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853806E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5356378E+00   0.5305904E+00
 HARTREE   ENERGY[hartree]    =                    0.3800465E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4364572E-01   0.4349022E-01
 TEMPERATURE[K]               =                    0.1458428E+03   0.1453232E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2590
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7498987E-05   0.4610698E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5319324E+00   0.5306027E+00
 HARTREE   ENERGY[hartree]    =                    0.3800498E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4438344E-01   0.4349217E-01
 TEMPERATURE[K]               =                    0.1483079E+03   0.1453298E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2600
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7604184E-05   0.4621853E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853792E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5257700E+00   0.5305957E+00
 HARTREE   ENERGY[hartree]    =                    0.3800553E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4524283E-01   0.4349731E-01
 TEMPERATURE[K]               =                    0.1511796E+03   0.1453469E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2610
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7398320E-05   0.4633141E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5168932E+00   0.5305591E+00
 HARTREE   ENERGY[hartree]    =                    0.3800629E+03   0.3800508E+03
 KINETIC ENERGY[hartree]      =                    0.4671570E-01   0.4350693E-01
 TEMPERATURE[K]               =                    0.1561012E+03   0.1453791E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2620
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7229892E-05   0.4643175E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853757E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5075821E+00   0.5304870E+00
 HARTREE   ENERGY[hartree]    =                    0.3800705E+03   0.3800509E+03
 KINETIC ENERGY[hartree]      =                    0.4855253E-01   0.4352295E-01
 TEMPERATURE[K]               =                    0.1622390E+03   0.1454326E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2630
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7021921E-05   0.4653059E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853745E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5012591E+00   0.5303853E+00
 HARTREE   ENERGY[hartree]    =                    0.3800756E+03   0.3800510E+03
 KINETIC ENERGY[hartree]      =                    0.4976792E-01   0.4354515E-01
 TEMPERATURE[K]               =                    0.1663003E+03   0.1455068E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2640
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7252109E-05   0.4662567E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853748E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4996616E+00   0.5302701E+00
 HARTREE   ENERGY[hartree]    =                    0.3800771E+03   0.3800511E+03
 KINETIC ENERGY[hartree]      =                    0.4952703E-01   0.4356879E-01
 TEMPERATURE[K]               =                    0.1654953E+03   0.1455858E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2650
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7617189E-05   0.4673271E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853761E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5020302E+00   0.5301587E+00
 HARTREE   ENERGY[hartree]    =                    0.3800756E+03   0.3800512E+03
 KINETIC ENERGY[hartree]      =                    0.4831233E-01   0.4358862E-01
 TEMPERATURE[K]               =                    0.1614364E+03   0.1456521E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2660
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7795316E-05   0.4684733E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853767E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5057993E+00   0.5300608E+00
 HARTREE   ENERGY[hartree]    =                    0.3800724E+03   0.3800513E+03
 KINETIC ENERGY[hartree]      =                    0.4776546E-01   0.4360498E-01
 TEMPERATURE[K]               =                    0.1596090E+03   0.1457067E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2670
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7848367E-05   0.4696584E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853761E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5079935E+00   0.5299753E+00
 HARTREE   ENERGY[hartree]    =                    0.3800700E+03   0.3800513E+03
 KINETIC ENERGY[hartree]      =                    0.4838089E-01   0.4362155E-01
 TEMPERATURE[K]               =                    0.1616655E+03   0.1457621E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2680
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8001672E-05   0.4708698E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853750E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5068348E+00   0.5298919E+00
 HARTREE   ENERGY[hartree]    =                    0.3800705E+03   0.3800514E+03
 KINETIC ENERGY[hartree]      =                    0.4947492E-01   0.4364161E-01
 TEMPERATURE[K]               =                    0.1653212E+03   0.1458291E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2690
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7954586E-05   0.4720943E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853749E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5037790E+00   0.5298000E+00
 HARTREE   ENERGY[hartree]    =                    0.3800731E+03   0.3800515E+03
 KINETIC ENERGY[hartree]      =                    0.4959858E-01   0.4366411E-01
 TEMPERATURE[K]               =                    0.1657344E+03   0.1459043E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2700
 CONSERVED QNTY               =                                    0.2854246E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8175641E-05   0.4733305E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853762E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5019815E+00   0.5296993E+00
 HARTREE   ENERGY[hartree]    =                    0.3800750E+03   0.3800516E+03
 KINETIC ENERGY[hartree]      =                    0.4840262E-01   0.4368376E-01
 TEMPERATURE[K]               =                    0.1617381E+03   0.1459699E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2710
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7797448E-05   0.4744920E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853772E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5020720E+00   0.5295968E+00
 HARTREE   ENERGY[hartree]    =                    0.3800752E+03   0.3800517E+03
 KINETIC ENERGY[hartree]      =                    0.4730517E-01   0.4369860E-01
 TEMPERATURE[K]               =                    0.1580710E+03   0.1460196E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2720
 CONSERVED QNTY               =                                    0.2854246E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8135761E-05   0.4756878E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365209E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5031169E+00   0.5294975E+00
 HARTREE   ENERGY[hartree]    =                    0.3800744E+03   0.3800517E+03
 KINETIC ENERGY[hartree]      =                    0.4691115E-01   0.4371113E-01
 TEMPERATURE[K]               =                    0.1567543E+03   0.1460614E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2730
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8055986E-05   0.4769131E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853785E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5049755E+00   0.5294044E+00
 HARTREE   ENERGY[hartree]    =                    0.3800734E+03   0.3800518E+03
 KINETIC ENERGY[hartree]      =                    0.4604247E-01   0.4372119E-01
 TEMPERATURE[K]               =                    0.1538516E+03   0.1460950E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2740
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7845310E-05   0.4780658E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5069809E+00   0.5293194E+00
 HARTREE   ENERGY[hartree]    =                    0.3800723E+03   0.3800519E+03
 KINETIC ENERGY[hartree]      =                    0.4558058E-01   0.4372848E-01
 TEMPERATURE[K]               =                    0.1523082E+03   0.1461194E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2750
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8008156E-05   0.4791875E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853782E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5076691E+00   0.5292402E+00
 HARTREE   ENERGY[hartree]    =                    0.3800719E+03   0.3800520E+03
 KINETIC ENERGY[hartree]      =                    0.4628834E-01   0.4373629E-01
 TEMPERATURE[K]               =                    0.1546732E+03   0.1461455E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2760
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7931087E-05   0.4803278E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853769E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5064462E+00   0.5291600E+00
 HARTREE   ENERGY[hartree]    =                    0.3800725E+03   0.3800520E+03
 KINETIC ENERGY[hartree]      =                    0.4764440E-01   0.4374780E-01
 TEMPERATURE[K]               =                    0.1592045E+03   0.1461839E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2770
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7665978E-05   0.4813921E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853746E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365176E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5050633E+00   0.5290748E+00
 HARTREE   ENERGY[hartree]    =                    0.3800727E+03   0.3800521E+03
 KINETIC ENERGY[hartree]      =                    0.4985375E-01   0.4376623E-01
 TEMPERATURE[K]               =                    0.1665871E+03   0.1462455E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2780
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7471952E-05   0.4823721E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853749E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365179E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5071036E+00   0.5289911E+00
 HARTREE   ENERGY[hartree]    =                    0.3800707E+03   0.3800522E+03
 KINETIC ENERGY[hartree]      =                    0.4947330E-01   0.4378865E-01
 TEMPERATURE[K]               =                    0.1653158E+03   0.1463205E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2790
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7539269E-05   0.4833257E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853784E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5129185E+00   0.5289235E+00
 HARTREE   ENERGY[hartree]    =                    0.3800667E+03   0.3800522E+03
 KINETIC ENERGY[hartree]      =                    0.4600745E-01   0.4380251E-01
 TEMPERATURE[K]               =                    0.1537346E+03   0.1463667E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2800
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7340747E-05   0.4842566E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853805E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5182618E+00   0.5288777E+00
 HARTREE   ENERGY[hartree]    =                    0.3800627E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4384127E-01   0.4380544E-01
 TEMPERATURE[K]               =                    0.1464963E+03   0.1463765E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2810
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7458171E-05   0.4851695E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5195418E+00   0.5288437E+00
 HARTREE   ENERGY[hartree]    =                    0.3800609E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4463655E-01   0.4380630E-01
 TEMPERATURE[K]               =                    0.1491537E+03   0.1463794E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2820
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7407180E-05   0.4860950E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853772E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5176282E+00   0.5288075E+00
 HARTREE   ENERGY[hartree]    =                    0.3800614E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4717987E-01   0.4381414E-01
 TEMPERATURE[K]               =                    0.1576523E+03   0.1464056E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2830
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7511126E-05   0.4870108E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853760E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5164005E+00   0.5287648E+00
 HARTREE   ENERGY[hartree]    =                    0.3800618E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4841004E-01   0.4382928E-01
 TEMPERATURE[K]               =                    0.1617629E+03   0.1464562E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2840
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7773157E-05   0.4879900E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5186432E+00   0.5287246E+00
 HARTREE   ENERGY[hartree]    =                    0.3800602E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4705710E-01   0.4384331E-01
 TEMPERATURE[K]               =                    0.1572420E+03   0.1465031E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2850
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7439072E-05   0.4889297E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853791E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5225157E+00   0.5286967E+00
 HARTREE   ENERGY[hartree]    =                    0.3800575E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4526554E-01   0.4385089E-01
 TEMPERATURE[K]               =                    0.1512555E+03   0.1465284E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2860
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7501077E-05   0.4898630E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853798E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5254632E+00   0.5286810E+00
 HARTREE   ENERGY[hartree]    =                    0.3800550E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4459844E-01   0.4385438E-01
 TEMPERATURE[K]               =                    0.1490264E+03   0.1465401E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2870
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7178324E-05   0.4906769E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853802E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5285836E+00   0.5286756E+00
 HARTREE   ENERGY[hartree]    =                    0.3800525E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4406499E-01   0.4385617E-01
 TEMPERATURE[K]               =                    0.1472439E+03   0.1465461E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2880
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6442900E-05   0.4912610E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853811E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5318016E+00   0.5286817E+00
 HARTREE   ENERGY[hartree]    =                    0.3800499E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4301404E-01   0.4385466E-01
 TEMPERATURE[K]               =                    0.1437321E+03   0.1465410E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2890
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6289845E-05   0.4917497E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853820E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5330885E+00   0.5286956E+00
 HARTREE   ENERGY[hartree]    =                    0.3800488E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4199631E-01   0.4384974E-01
 TEMPERATURE[K]               =                    0.1403313E+03   0.1465246E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2900
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6380357E-05   0.4922312E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853831E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365220E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5329137E+00   0.5287105E+00
 HARTREE   ENERGY[hartree]    =                    0.3800490E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4092326E-01   0.4384122E-01
 TEMPERATURE[K]               =                    0.1367457E+03   0.1464961E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2910
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6755584E-05   0.4927984E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853836E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365222E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5332225E+00   0.5287253E+00
 HARTREE   ENERGY[hartree]    =                    0.3800490E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4060609E-01   0.4383036E-01
 TEMPERATURE[K]               =                    0.1356859E+03   0.1464598E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2920
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6762470E-05   0.4934358E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853832E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365217E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5338123E+00   0.5287419E+00
 HARTREE   ENERGY[hartree]    =                    0.3800485E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4094549E-01   0.4381976E-01
 TEMPERATURE[K]               =                    0.1368200E+03   0.1464244E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2930
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6676738E-05   0.4940457E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853818E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5336615E+00   0.5287591E+00
 HARTREE   ENERGY[hartree]    =                    0.3800484E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4235986E-01   0.4381244E-01
 TEMPERATURE[K]               =                    0.1415461E+03   0.1463999E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2940
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6437573E-05   0.4945983E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853806E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5335881E+00   0.5287754E+00
 HARTREE   ENERGY[hartree]    =                    0.3800482E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4350485E-01   0.4380997E-01
 TEMPERATURE[K]               =                    0.1453721E+03   0.1463917E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2950
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6532373E-05   0.4951518E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853808E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5344260E+00   0.5287932E+00
 HARTREE   ENERGY[hartree]    =                    0.3800477E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4333561E-01   0.4380898E-01
 TEMPERATURE[K]               =                    0.1448066E+03   0.1463884E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2960
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6558613E-05   0.4956979E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853811E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5347961E+00   0.5288133E+00
 HARTREE   ENERGY[hartree]    =                    0.3800477E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4300581E-01   0.4380663E-01
 TEMPERATURE[K]               =                    0.1437046E+03   0.1463805E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2970
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6351546E-05   0.4962173E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853806E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5338706E+00   0.5288319E+00
 HARTREE   ENERGY[hartree]    =                    0.3800485E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4340532E-01   0.4380451E-01
 TEMPERATURE[K]               =                    0.1450395E+03   0.1463735E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2980
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6259614E-05   0.4966664E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853803E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5333731E+00   0.5288475E+00
 HARTREE   ENERGY[hartree]    =                    0.3800490E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4369544E-01   0.4380394E-01
 TEMPERATURE[K]               =                    0.1460090E+03   0.1463716E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             2990
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6004840E-05   0.4970510E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853805E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5343886E+00   0.5288641E+00
 HARTREE   ENERGY[hartree]    =                    0.3800483E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4345792E-01   0.4380337E-01
 TEMPERATURE[K]               =                    0.1452153E+03   0.1463697E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3000
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5908206E-05   0.4973714E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853812E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5356743E+00   0.5288853E+00
 HARTREE   ENERGY[hartree]    =                    0.3800476E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4269835E-01   0.4380089E-01
 TEMPERATURE[K]               =                    0.1426772E+03   0.1463613E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3010
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5647028E-05   0.4976134E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853813E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5337419E+00   0.5289056E+00
 HARTREE   ENERGY[hartree]    =                    0.3800494E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4253669E-01   0.4379659E-01
 TEMPERATURE[K]               =                    0.1421370E+03   0.1463470E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3020
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5203789E-05   0.4977329E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5271615E+00   0.5289106E+00
 HARTREE   ENERGY[hartree]    =                    0.3800545E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4399837E-01   0.4379446E-01
 TEMPERATURE[K]               =                    0.1470212E+03   0.1463399E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3030
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5285416E-05   0.4978423E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5198693E+00   0.5288911E+00
 HARTREE   ENERGY[hartree]    =                    0.3800601E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4610447E-01   0.4379929E-01
 TEMPERATURE[K]               =                    0.1540588E+03   0.1463560E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3040
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5423932E-05   0.4979427E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853768E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5161989E+00   0.5288535E+00
 HARTREE   ENERGY[hartree]    =                    0.3800628E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4695968E-01   0.4380866E-01
 TEMPERATURE[K]               =                    0.1569165E+03   0.1463873E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3050
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5590648E-05   0.4981196E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5164652E+00   0.5288118E+00
 HARTREE   ENERGY[hartree]    =                    0.3800625E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4668605E-01   0.4381887E-01
 TEMPERATURE[K]               =                    0.1560022E+03   0.1464214E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3060
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5534225E-05   0.4982841E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853780E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5174667E+00   0.5287735E+00
 HARTREE   ENERGY[hartree]    =                    0.3800623E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4583650E-01   0.4382654E-01
 TEMPERATURE[K]               =                    0.1531634E+03   0.1464471E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3070
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5593671E-05   0.4984628E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853780E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5161887E+00   0.5287352E+00
 HARTREE   ENERGY[hartree]    =                    0.3800636E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4586988E-01   0.4383301E-01
 TEMPERATURE[K]               =                    0.1532749E+03   0.1464687E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3080
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5451092E-05   0.4986347E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5120288E+00   0.5286877E+00
 HARTREE   ENERGY[hartree]    =                    0.3800668E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4673810E-01   0.4384067E-01
 TEMPERATURE[K]               =                    0.1561761E+03   0.1464943E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3090
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5388761E-05   0.4987729E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853749E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5070309E+00   0.5286247E+00
 HARTREE   ENERGY[hartree]    =                    0.3800703E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4882615E-01   0.4385368E-01
 TEMPERATURE[K]               =                    0.1631533E+03   0.1465378E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3100
 CONSERVED QNTY               =                                    0.2854238E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5451348E-05   0.4989079E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853743E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5034326E+00   0.5285483E+00
 HARTREE   ENERGY[hartree]    =                    0.3800733E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4950953E-01   0.4387156E-01
 TEMPERATURE[K]               =                    0.1654369E+03   0.1465975E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3110
 CONSERVED QNTY               =                                    0.2854237E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5289548E-05   0.4990245E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853743E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5001383E+00   0.5284619E+00
 HARTREE   ENERGY[hartree]    =                    0.3800767E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4946052E-01   0.4388958E-01
 TEMPERATURE[K]               =                    0.1652731E+03   0.1466577E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3120
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5883464E-05   0.4992498E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853743E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4959060E+00   0.5283638E+00
 HARTREE   ENERGY[hartree]    =                    0.3800807E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4964654E-01   0.4390781E-01
 TEMPERATURE[K]               =                    0.1658947E+03   0.1467186E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3130
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5797003E-05   0.4995195E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853735E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4917581E+00   0.5282526E+00
 HARTREE   ENERGY[hartree]    =                    0.3800841E+03   0.3800528E+03
 KINETIC ENERGY[hartree]      =                    0.5043212E-01   0.4392721E-01
 TEMPERATURE[K]               =                    0.1685197E+03   0.1467835E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3140
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5877450E-05   0.4997722E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853724E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4886943E+00   0.5281307E+00
 HARTREE   ENERGY[hartree]    =                    0.3800862E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.5152595E-01   0.4394978E-01
 TEMPERATURE[K]               =                    0.1721748E+03   0.1468589E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3150
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5833447E-05   0.5000405E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853714E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365181E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4869226E+00   0.5280020E+00
 HARTREE   ENERGY[hartree]    =                    0.3800872E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.5245369E-01   0.4397568E-01
 TEMPERATURE[K]               =                    0.1752748E+03   0.1469454E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3160
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6060984E-05   0.5003549E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853718E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4868936E+00   0.5278715E+00
 HARTREE   ENERGY[hartree]    =                    0.3800871E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.5221074E-01   0.4400248E-01
 TEMPERATURE[K]               =                    0.1744630E+03   0.1470350E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3170
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6120135E-05   0.5006730E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853731E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4884969E+00   0.5277446E+00
 HARTREE   ENERGY[hartree]    =                    0.3800859E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.5092278E-01   0.4402622E-01
 TEMPERATURE[K]               =                    0.1701593E+03   0.1471143E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3180
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5804563E-05   0.5009377E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853751E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365194E+03
 CORE OVLP ENERGY[hartree]    =                    0.4913882E+00   0.5276259E+00
 HARTREE   ENERGY[hartree]    =                    0.3800835E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4881503E-01   0.4404431E-01
 TEMPERATURE[K]               =                    0.1631162E+03   0.1471747E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3190
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5978025E-05   0.5012084E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853764E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365217E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.4953930E+00   0.5275189E+00
 HARTREE   ENERGY[hartree]    =                    0.3800801E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4752052E-01   0.4405660E-01
 TEMPERATURE[K]               =                    0.1587905E+03   0.1472158E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3200
 CONSERVED QNTY               =                                    0.2854239E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.5999761E-05   0.5015028E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365214E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5008836E+00   0.5274275E+00
 HARTREE   ENERGY[hartree]    =                    0.3800756E+03   0.3800535E+03
 KINETIC ENERGY[hartree]      =                    0.4685477E-01   0.4406631E-01
 TEMPERATURE[K]               =                    0.1565660E+03   0.1472482E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3210
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6089936E-05   0.5018382E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853786E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365212E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5081637E+00   0.5273569E+00
 HARTREE   ENERGY[hartree]    =                    0.3800700E+03   0.3800536E+03
 KINETIC ENERGY[hartree]      =                    0.4536026E-01   0.4407259E-01
 TEMPERATURE[K]               =                    0.1515720E+03   0.1472692E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3220
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6190382E-05   0.5022029E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853798E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365208E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5157786E+00   0.5273106E+00
 HARTREE   ENERGY[hartree]    =                    0.3800640E+03   0.3800536E+03
 KINETIC ENERGY[hartree]      =                    0.4420130E-01   0.4407438E-01
 TEMPERATURE[K]               =                    0.1476993E+03   0.1472752E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3230
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6163793E-05   0.5025439E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853794E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5204734E+00   0.5272840E+00
 HARTREE   ENERGY[hartree]    =                    0.3800599E+03   0.3800537E+03
 KINETIC ENERGY[hartree]      =                    0.4456205E-01   0.4407497E-01
 TEMPERATURE[K]               =                    0.1489048E+03   0.1472772E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3240
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6133744E-05   0.5029020E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853782E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5207093E+00   0.5272643E+00
 HARTREE   ENERGY[hartree]    =                    0.3800589E+03   0.3800537E+03
 KINETIC ENERGY[hartree]      =                    0.4577209E-01   0.4407850E-01
 TEMPERATURE[K]               =                    0.1529481E+03   0.1472890E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3250
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6019426E-05   0.5032187E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5194412E+00   0.5272418E+00
 HARTREE   ENERGY[hartree]    =                    0.3800594E+03   0.3800537E+03
 KINETIC ENERGY[hartree]      =                    0.4652381E-01   0.4408532E-01
 TEMPERATURE[K]               =                    0.1554600E+03   0.1473118E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3260
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6104081E-05   0.5035238E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853783E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5207506E+00   0.5272192E+00
 HARTREE   ENERGY[hartree]    =                    0.3800582E+03   0.3800537E+03
 KINETIC ENERGY[hartree]      =                    0.4564604E-01   0.4409159E-01
 TEMPERATURE[K]               =                    0.1525269E+03   0.1473327E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3270
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6051327E-05   0.5038376E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853801E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365212E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5253634E+00   0.5272064E+00
 HARTREE   ENERGY[hartree]    =                    0.3800544E+03   0.3800537E+03
 KINETIC ENERGY[hartree]      =                    0.4382974E-01   0.4409343E-01
 TEMPERATURE[K]               =                    0.1464578E+03   0.1473389E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3280
 CONSERVED QNTY               =                                    0.2854240E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6175438E-05   0.5041648E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365220E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5321833E+00   0.5272118E+00
 HARTREE   ENERGY[hartree]    =                    0.3800489E+03   0.3800537E+03
 KINETIC ENERGY[hartree]      =                    0.4173338E-01   0.4408911E-01
 TEMPERATURE[K]               =                    0.1394527E+03   0.1473244E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3290
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6577699E-05   0.5045479E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853841E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365221E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5395675E+00   0.5272395E+00
 HARTREE   ENERGY[hartree]    =                    0.3800432E+03   0.3800537E+03
 KINETIC ENERGY[hartree]      =                    0.3998927E-01   0.4407875E-01
 TEMPERATURE[K]               =                    0.1336247E+03   0.1472898E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3300
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6690259E-05   0.5050180E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853847E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365215E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5448224E+00   0.5272864E+00
 HARTREE   ENERGY[hartree]    =                    0.3800391E+03   0.3800536E+03
 KINETIC ENERGY[hartree]      =                    0.3945433E-01   0.4406491E-01
 TEMPERATURE[K]               =                    0.1318373E+03   0.1472436E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3310
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6811693E-05   0.5055181E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853834E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5459973E+00   0.5273425E+00
 HARTREE   ENERGY[hartree]    =                    0.3800379E+03   0.3800536E+03
 KINETIC ENERGY[hartree]      =                    0.4081612E-01   0.4405281E-01
 TEMPERATURE[K]               =                    0.1363877E+03   0.1472031E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3320
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7008319E-05   0.5060696E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853816E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5435009E+00   0.5273951E+00
 HARTREE   ENERGY[hartree]    =                    0.3800399E+03   0.3800535E+03
 KINETIC ENERGY[hartree]      =                    0.4263138E-01   0.4404614E-01
 TEMPERATURE[K]               =                    0.1424534E+03   0.1471809E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3330
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7368649E-05   0.5067121E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853805E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365183E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5399345E+00   0.5274376E+00
 HARTREE   ENERGY[hartree]    =                    0.3800431E+03   0.3800535E+03
 KINETIC ENERGY[hartree]      =                    0.4381836E-01   0.4404408E-01
 TEMPERATURE[K]               =                    0.1464197E+03   0.1471740E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3340
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7010997E-05   0.5073572E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853804E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5372916E+00   0.5274703E+00
 HARTREE   ENERGY[hartree]    =                    0.3800456E+03   0.3800535E+03
 KINETIC ENERGY[hartree]      =                    0.4380561E-01   0.4404358E-01
 TEMPERATURE[K]               =                    0.1463771E+03   0.1471723E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3350
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6933592E-05   0.5079158E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853807E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5363322E+00   0.5274976E+00
 HARTREE   ENERGY[hartree]    =                    0.3800465E+03   0.3800535E+03
 KINETIC ENERGY[hartree]      =                    0.4355749E-01   0.4404258E-01
 TEMPERATURE[K]               =                    0.1455480E+03   0.1471690E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3360
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6835422E-05   0.5084494E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853812E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5373034E+00   0.5275249E+00
 HARTREE   ENERGY[hartree]    =                    0.3800457E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4301261E-01   0.4404031E-01
 TEMPERATURE[K]               =                    0.1437273E+03   0.1471614E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3370
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6630277E-05   0.5089401E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853819E+03   0.2853796E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5404296E+00   0.5275585E+00
 HARTREE   ENERGY[hartree]    =                    0.3800426E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4222433E-01   0.4403605E-01
 TEMPERATURE[K]               =                    0.1410932E+03   0.1471472E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3380
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6448456E-05   0.5093537E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853831E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5456682E+00   0.5276047E+00
 HARTREE   ENERGY[hartree]    =                    0.3800377E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4099565E-01   0.4402885E-01
 TEMPERATURE[K]               =                    0.1369876E+03   0.1471231E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3390
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6433413E-05   0.5097656E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853845E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5524296E+00   0.5276687E+00
 HARTREE   ENERGY[hartree]    =                    0.3800319E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.3960650E-01   0.4401761E-01
 TEMPERATURE[K]               =                    0.1323457E+03   0.1470855E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3400
 CONSERVED QNTY               =                                    0.2854241E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6391894E-05   0.5101392E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853852E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5587346E+00   0.5277522E+00
 HARTREE   ENERGY[hartree]    =                    0.3800266E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.3883906E-01   0.4400325E-01
 TEMPERATURE[K]               =                    0.1297813E+03   0.1470375E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3410
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6738019E-05   0.5105530E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853855E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5614850E+00   0.5278487E+00
 HARTREE   ENERGY[hartree]    =                    0.3800243E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.3861930E-01   0.4398746E-01
 TEMPERATURE[K]               =                    0.1290470E+03   0.1469848E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3420
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6850248E-05   0.5110540E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853850E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5590495E+00   0.5279443E+00
 HARTREE   ENERGY[hartree]    =                    0.3800262E+03   0.3800531E+03
 KINETIC ENERGY[hartree]      =                    0.3919012E-01   0.4397250E-01
 TEMPERATURE[K]               =                    0.1309544E+03   0.1469348E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3430
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6982599E-05   0.5115735E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853840E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5530271E+00   0.5280259E+00
 HARTREE   ENERGY[hartree]    =                    0.3800311E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.4020458E-01   0.4396016E-01
 TEMPERATURE[K]               =                    0.1343442E+03   0.1468936E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3440
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7135659E-05   0.5121438E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853832E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5457968E+00   0.5280871E+00
 HARTREE   ENERGY[hartree]    =                    0.3800373E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.4104549E-01   0.4395064E-01
 TEMPERATURE[K]               =                    0.1371541E+03   0.1468617E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3450
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6816410E-05   0.5126564E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853824E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365211E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5389758E+00   0.5281273E+00
 HARTREE   ENERGY[hartree]    =                    0.3800431E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4174653E-01   0.4394322E-01
 TEMPERATURE[K]               =                    0.1394967E+03   0.1468369E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3460
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.6860439E-05   0.5131225E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853811E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5336816E+00   0.5281497E+00
 HARTREE   ENERGY[hartree]    =                    0.3800475E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4313596E-01   0.4393885E-01
 TEMPERATURE[K]               =                    0.1441395E+03   0.1468223E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3470
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7015783E-05   0.5136395E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853801E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5321253E+00   0.5281620E+00
 HARTREE   ENERGY[hartree]    =                    0.3800488E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4409428E-01   0.4393833E-01
 TEMPERATURE[K]               =                    0.1473417E+03   0.1468206E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3480
 CONSERVED QNTY               =                                    0.2854242E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7026690E-05   0.5141787E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853806E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5351369E+00   0.5281773E+00
 HARTREE   ENERGY[hartree]    =                    0.3800466E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4364437E-01   0.4393832E-01
 TEMPERATURE[K]               =                    0.1458383E+03   0.1468206E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3490
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7097933E-05   0.5147233E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853822E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5393745E+00   0.5282043E+00
 HARTREE   ENERGY[hartree]    =                    0.3800439E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4201022E-01   0.4393495E-01
 TEMPERATURE[K]               =                    0.1403778E+03   0.1468093E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3500
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7301270E-05   0.5153195E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853828E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5388254E+00   0.5282370E+00
 HARTREE   ENERGY[hartree]    =                    0.3800450E+03   0.3800528E+03
 KINETIC ENERGY[hartree]      =                    0.4149937E-01   0.4392818E-01
 TEMPERATURE[K]               =                    0.1386708E+03   0.1467867E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3510
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7457114E-05   0.5159557E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853818E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5318467E+00   0.5282574E+00
 HARTREE   ENERGY[hartree]    =                    0.3800506E+03   0.3800528E+03
 KINETIC ENERGY[hartree]      =                    0.4257786E-01   0.4392274E-01
 TEMPERATURE[K]               =                    0.1422746E+03   0.1467685E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3520
 CONSERVED QNTY               =                                    0.2854243E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7351620E-05   0.5166063E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853802E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5226396E+00   0.5282531E+00
 HARTREE   ENERGY[hartree]    =                    0.3800579E+03   0.3800528E+03
 KINETIC ENERGY[hartree]      =                    0.4414016E-01   0.4392134E-01
 TEMPERATURE[K]               =                    0.1474950E+03   0.1467638E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3530
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7565041E-05   0.5172494E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853792E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5163059E+00   0.5282262E+00
 HARTREE   ENERGY[hartree]    =                    0.3800631E+03   0.3800528E+03
 KINETIC ENERGY[hartree]      =                    0.4517361E-01   0.4392387E-01
 TEMPERATURE[K]               =                    0.1509483E+03   0.1467723E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3540
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7517980E-05   0.5179249E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853793E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5150937E+00   0.5281895E+00
 HARTREE   ENERGY[hartree]    =                    0.3800643E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4507101E-01   0.4392757E-01
 TEMPERATURE[K]               =                    0.1506055E+03   0.1467847E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3550
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7610871E-05   0.5185987E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853805E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365208E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5176501E+00   0.5281561E+00
 HARTREE   ENERGY[hartree]    =                    0.3800628E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4390072E-01   0.4392912E-01
 TEMPERATURE[K]               =                    0.1466949E+03   0.1467898E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3560
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7825220E-05   0.5192950E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365211E+03   0.9365195E+03
 CORE OVLP ENERGY[hartree]    =                    0.5201584E+00   0.5281309E+00
 HARTREE   ENERGY[hartree]    =                    0.3800613E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4279753E-01   0.4392712E-01
 TEMPERATURE[K]               =                    0.1430086E+03   0.1467831E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3570
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7821955E-05   0.5200335E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853814E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365212E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5189729E+00   0.5281079E+00
 HARTREE   ENERGY[hartree]    =                    0.3800621E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.4301974E-01   0.4392383E-01
 TEMPERATURE[K]               =                    0.1437511E+03   0.1467722E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3580
 CONSERVED QNTY               =                                    0.2854244E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7621403E-05   0.5207366E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853795E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5134180E+00   0.5280746E+00
 HARTREE   ENERGY[hartree]    =                    0.3800660E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.4486757E-01   0.4392390E-01
 TEMPERATURE[K]               =                    0.1499257E+03   0.1467724E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3590
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7967414E-05   0.5214414E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5059421E+00   0.5280224E+00
 HARTREE   ENERGY[hartree]    =                    0.3800717E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.4690230E-01   0.4392980E-01
 TEMPERATURE[K]               =                    0.1567248E+03   0.1467921E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3600
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8005755E-05   0.5222117E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853768E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.4998952E+00   0.5279512E+00
 HARTREE   ENERGY[hartree]    =                    0.3800767E+03   0.3800531E+03
 KINETIC ENERGY[hartree]      =                    0.4775454E-01   0.4393961E-01
 TEMPERATURE[K]               =                    0.1595725E+03   0.1468249E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3610
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7962648E-05   0.5229663E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853764E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365211E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.4975682E+00   0.5278689E+00
 HARTREE   ENERGY[hartree]    =                    0.3800786E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4806785E-01   0.4395067E-01
 TEMPERATURE[K]               =                    0.1606195E+03   0.1468618E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3620
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7876168E-05   0.5237292E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853766E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365211E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.4991133E+00   0.5277869E+00
 HARTREE   ENERGY[hartree]    =                    0.3800772E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4787615E-01   0.4396191E-01
 TEMPERATURE[K]               =                    0.1599789E+03   0.1468994E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3630
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8065549E-05   0.5244922E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853767E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5032552E+00   0.5277136E+00
 HARTREE   ENERGY[hartree]    =                    0.3800736E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4783203E-01   0.4397250E-01
 TEMPERATURE[K]               =                    0.1598315E+03   0.1469348E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3640
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7984826E-05   0.5252541E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853763E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5097957E+00   0.5276557E+00
 HARTREE   ENERGY[hartree]    =                    0.3800678E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4820760E-01   0.4398367E-01
 TEMPERATURE[K]               =                    0.1610865E+03   0.1469721E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3650
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7982528E-05   0.5260009E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5197269E+00   0.5276209E+00
 HARTREE   ENERGY[hartree]    =                    0.3800595E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4738906E-01   0.4399454E-01
 TEMPERATURE[K]               =                    0.1583513E+03   0.1470084E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3660
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7964738E-05   0.5267412E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853802E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5326073E+00   0.5276183E+00
 HARTREE   ENERGY[hartree]    =                    0.3800496E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4429606E-01   0.4399955E-01
 TEMPERATURE[K]               =                    0.1480160E+03   0.1470252E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3670
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.7798689E-05   0.5274054E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853840E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5443713E+00   0.5276504E+00
 HARTREE   ENERGY[hartree]    =                    0.3800407E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4050894E-01   0.4399437E-01
 TEMPERATURE[K]               =                    0.1353612E+03   0.1470079E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3680
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8067488E-05   0.5281455E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853859E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5502333E+00   0.5277063E+00
 HARTREE   ENERGY[hartree]    =                    0.3800359E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.3861812E-01   0.4398167E-01
 TEMPERATURE[K]               =                    0.1290430E+03   0.1469654E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3690
 CONSERVED QNTY               =                                    0.2854245E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8071208E-05   0.5288974E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853858E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365213E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5486065E+00   0.5277665E+00
 HARTREE   ENERGY[hartree]    =                    0.3800366E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.3876432E-01   0.4396683E-01
 TEMPERATURE[K]               =                    0.1295316E+03   0.1469159E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3700
 CONSERVED QNTY               =                                    0.2854246E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8404948E-05   0.5296614E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853840E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365214E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5415654E+00   0.5278131E+00
 HARTREE   ENERGY[hartree]    =                    0.3800419E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4063608E-01   0.4395522E-01
 TEMPERATURE[K]               =                    0.1357861E+03   0.1468770E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3710
 CONSERVED QNTY               =                                    0.2854246E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8215462E-05   0.5304737E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853815E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5323994E+00   0.5278368E+00
 HARTREE   ENERGY[hartree]    =                    0.3800492E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4312442E-01   0.4394981E-01
 TEMPERATURE[K]               =                    0.1441009E+03   0.1468590E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3720
 CONSERVED QNTY               =                                    0.2854246E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8195658E-05   0.5312743E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853787E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5235774E+00   0.5278357E+00
 HARTREE   ENERGY[hartree]    =                    0.3800562E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4582935E-01   0.4395170E-01
 TEMPERATURE[K]               =                    0.1531395E+03   0.1468653E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3730
 CONSERVED QNTY               =                                    0.2854247E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8723160E-05   0.5320814E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853772E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5174082E+00   0.5278143E+00
 HARTREE   ENERGY[hartree]    =                    0.3800613E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4747837E-01   0.4395942E-01
 TEMPERATURE[K]               =                    0.1586497E+03   0.1468911E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3740
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8868272E-05   0.5329891E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853774E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5157828E+00   0.5277830E+00
 HARTREE   ENERGY[hartree]    =                    0.3800627E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4737540E-01   0.4396891E-01
 TEMPERATURE[K]               =                    0.1583056E+03   0.1469228E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3750
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8999567E-05   0.5339598E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853784E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5193557E+00   0.5277551E+00
 HARTREE   ENERGY[hartree]    =                    0.3800597E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4636361E-01   0.4397667E-01
 TEMPERATURE[K]               =                    0.1549247E+03   0.1469487E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3760
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9068994E-05   0.5349531E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853805E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5272952E+00   0.5277437E+00
 HARTREE   ENERGY[hartree]    =                    0.3800533E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4436557E-01   0.4398033E-01
 TEMPERATURE[K]               =                    0.1482482E+03   0.1469610E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3770
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9026990E-05   0.5359347E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853821E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5366920E+00   0.5277563E+00
 HARTREE   ENERGY[hartree]    =                    0.3800459E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4266764E-01   0.4397860E-01
 TEMPERATURE[K]               =                    0.1425746E+03   0.1469552E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3780
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8871619E-05   0.5368970E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5431640E+00   0.5277905E+00
 HARTREE   ENERGY[hartree]    =                    0.3800404E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4217294E-01   0.4397420E-01
 TEMPERATURE[K]               =                    0.1409215E+03   0.1469405E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3790
 CONSERVED QNTY               =                                    0.2854247E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8723907E-05   0.5378127E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853819E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5434200E+00   0.5278329E+00
 HARTREE   ENERGY[hartree]    =                    0.3800398E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4277918E-01   0.4397016E-01
 TEMPERATURE[K]               =                    0.1429473E+03   0.1469270E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3800
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8855618E-05   0.5387302E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853807E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5380775E+00   0.5278671E+00
 HARTREE   ENERGY[hartree]    =                    0.3800442E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4406976E-01   0.4396883E-01
 TEMPERATURE[K]               =                    0.1472598E+03   0.1469225E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3810
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8950720E-05   0.5396680E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853795E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5303500E+00   0.5278829E+00
 HARTREE   ENERGY[hartree]    =                    0.3800509E+03   0.3800531E+03
 KINETIC ENERGY[hartree]      =                    0.4532558E-01   0.4397105E-01
 TEMPERATURE[K]               =                    0.1514561E+03   0.1469299E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3820
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9035651E-05   0.5406234E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853786E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5229203E+00   0.5278784E+00
 HARTREE   ENERGY[hartree]    =                    0.3800571E+03   0.3800531E+03
 KINETIC ENERGY[hartree]      =                    0.4623797E-01   0.4397590E-01
 TEMPERATURE[K]               =                    0.1545049E+03   0.1469462E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3830
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9129744E-05   0.5415744E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5164037E+00   0.5278559E+00
 HARTREE   ENERGY[hartree]    =                    0.3800625E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4719961E-01   0.4398327E-01
 TEMPERATURE[K]               =                    0.1577182E+03   0.1469708E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3840
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.8909035E-05   0.5424952E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853769E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5106678E+00   0.5278177E+00
 HARTREE   ENERGY[hartree]    =                    0.3800672E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4785442E-01   0.4399254E-01
 TEMPERATURE[K]               =                    0.1599063E+03   0.1470018E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3850
 CONSERVED QNTY               =                                    0.2854248E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9113074E-05   0.5434279E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853755E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5059336E+00   0.5277661E+00
 HARTREE   ENERGY[hartree]    =                    0.3800709E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4937299E-01   0.4400451E-01
 TEMPERATURE[K]               =                    0.1649806E+03   0.1470418E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3860
 CONSERVED QNTY               =                                    0.2854249E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9316109E-05   0.5444069E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853738E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5034557E+00   0.5277053E+00
 HARTREE   ENERGY[hartree]    =                    0.3800725E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.5104555E-01   0.4402101E-01
 TEMPERATURE[K]               =                    0.1705695E+03   0.1470969E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3870
 CONSERVED QNTY               =                                    0.2854250E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9564467E-05   0.5454541E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853739E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5050644E+00   0.5276440E+00
 HARTREE   ENERGY[hartree]    =                    0.3800712E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.5105985E-01   0.4403967E-01
 TEMPERATURE[K]               =                    0.1706173E+03   0.1471593E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3880
 CONSERVED QNTY               =                                    0.2854249E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9298624E-05   0.5464587E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853751E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5111959E+00   0.5275936E+00
 HARTREE   ENERGY[hartree]    =                    0.3800663E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4983129E-01   0.4405611E-01
 TEMPERATURE[K]               =                    0.1665120E+03   0.1472142E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3890
 CONSERVED QNTY               =                                    0.2854249E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9398707E-05   0.5474346E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853776E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5209906E+00   0.5275646E+00
 HARTREE   ENERGY[hartree]    =                    0.3800587E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4732702E-01   0.4406780E-01
 TEMPERATURE[K]               =                    0.1581440E+03   0.1472532E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3900
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1010464E-04   0.5485350E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5323641E+00   0.5275638E+00
 HARTREE   ENERGY[hartree]    =                    0.3800504E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4345620E-01   0.4407080E-01
 TEMPERATURE[K]               =                    0.1452096E+03   0.1472633E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3910
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1033264E-04   0.5497331E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853850E+03   0.2853797E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5416281E+00   0.5275900E+00
 HARTREE   ENERGY[hartree]    =                    0.3800434E+03   0.3800534E+03
 KINETIC ENERGY[hartree]      =                    0.4022561E-01   0.4406415E-01
 TEMPERATURE[K]               =                    0.1344145E+03   0.1472410E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3920
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1037625E-04   0.5509964E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853858E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365208E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5458110E+00   0.5276328E+00
 HARTREE   ENERGY[hartree]    =                    0.3800400E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.3942207E-01   0.4405283E-01
 TEMPERATURE[K]               =                    0.1317294E+03   0.1472032E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3930
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9935189E-05   0.5521572E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853846E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5456356E+00   0.5276795E+00
 HARTREE   ENERGY[hartree]    =                    0.3800396E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4043398E-01   0.4404205E-01
 TEMPERATURE[K]               =                    0.1351108E+03   0.1471672E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3940
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9996618E-05   0.5533054E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853831E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5437425E+00   0.5277225E+00
 HARTREE   ENERGY[hartree]    =                    0.3800406E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4195960E-01   0.4403518E-01
 TEMPERATURE[K]               =                    0.1402087E+03   0.1471442E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3950
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1016272E-04   0.5544786E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5417382E+00   0.5277603E+00
 HARTREE   ENERGY[hartree]    =                    0.3800421E+03   0.3800533E+03
 KINETIC ENERGY[hartree]      =                    0.4286791E-01   0.4403145E-01
 TEMPERATURE[K]               =                    0.1432438E+03   0.1471318E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3960
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1026443E-04   0.5556643E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853820E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5396947E+00   0.5277927E+00
 HARTREE   ENERGY[hartree]    =                    0.3800437E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4315274E-01   0.4402881E-01
 TEMPERATURE[K]               =                    0.1441955E+03   0.1471230E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3970
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1025296E-04   0.5568311E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853813E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5382941E+00   0.5278204E+00
 HARTREE   ENERGY[hartree]    =                    0.3800446E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4384412E-01   0.4402750E-01
 TEMPERATURE[K]               =                    0.1465058E+03   0.1471186E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3980
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1010629E-04   0.5579792E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853813E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5389844E+00   0.5278472E+00
 HARTREE   ENERGY[hartree]    =                    0.3800438E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4382742E-01   0.4402731E-01
 TEMPERATURE[K]               =                    0.1464500E+03   0.1471179E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             3990
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1027206E-04   0.5591633E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853824E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5410194E+00   0.5278779E+00
 HARTREE   ENERGY[hartree]    =                    0.3800422E+03   0.3800532E+03
 KINETIC ENERGY[hartree]      =                    0.4277530E-01   0.4402545E-01
 TEMPERATURE[K]               =                    0.1429343E+03   0.1471117E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4000
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1022001E-04   0.5603333E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853825E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5420088E+00   0.5279125E+00
 HARTREE   ENERGY[hartree]    =                    0.3800413E+03   0.3800531E+03
 KINETIC ENERGY[hartree]      =                    0.4267323E-01   0.4402190E-01
 TEMPERATURE[K]               =                    0.1425933E+03   0.1470998E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4010
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1035503E-04   0.5615048E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5415286E+00   0.5279471E+00
 HARTREE   ENERGY[hartree]    =                    0.3800415E+03   0.3800531E+03
 KINETIC ENERGY[hartree]      =                    0.4346827E-01   0.4401976E-01
 TEMPERATURE[K]               =                    0.1452499E+03   0.1470927E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4020
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1032143E-04   0.5626777E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853824E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5415699E+00   0.5279807E+00
 HARTREE   ENERGY[hartree]    =                    0.3800416E+03   0.3800531E+03
 KINETIC ENERGY[hartree]      =                    0.4274995E-01   0.4401773E-01
 TEMPERATURE[K]               =                    0.1428496E+03   0.1470859E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4030
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1032422E-04   0.5638273E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853837E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5429713E+00   0.5280161E+00
 HARTREE   ENERGY[hartree]    =                    0.3800408E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.4152434E-01   0.4401283E-01
 TEMPERATURE[K]               =                    0.1387542E+03   0.1470696E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4040
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1021048E-04   0.5649870E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853844E+03   0.2853798E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365209E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5449362E+00   0.5280558E+00
 HARTREE   ENERGY[hartree]    =                    0.3800394E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.4072967E-01   0.4400559E-01
 TEMPERATURE[K]               =                    0.1360988E+03   0.1470453E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4050
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1023804E-04   0.5661330E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853851E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365211E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5460613E+00   0.5280993E+00
 HARTREE   ENERGY[hartree]    =                    0.3800387E+03   0.3800530E+03
 KINETIC ENERGY[hartree]      =                    0.4010039E-01   0.4399662E-01
 TEMPERATURE[K]               =                    0.1339961E+03   0.1470154E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4060
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1004752E-04   0.5672311E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853849E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365210E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5457841E+00   0.5281434E+00
 HARTREE   ENERGY[hartree]    =                    0.3800390E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4016113E-01   0.4398681E-01
 TEMPERATURE[K]               =                    0.1341991E+03   0.1469826E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4070
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9920113E-05   0.5682914E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853839E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5456425E+00   0.5281863E+00
 HARTREE   ENERGY[hartree]    =                    0.3800390E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4120930E-01   0.4397889E-01
 TEMPERATURE[K]               =                    0.1377015E+03   0.1469561E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4080
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1010356E-04   0.5693438E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853836E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5479510E+00   0.5282316E+00
 HARTREE   ENERGY[hartree]    =                    0.3800372E+03   0.3800529E+03
 KINETIC ENERGY[hartree]      =                    0.4152769E-01   0.4397267E-01
 TEMPERATURE[K]               =                    0.1387654E+03   0.1469354E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4090
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1015348E-04   0.5704501E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853844E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5523405E+00   0.5282855E+00
 HARTREE   ENERGY[hartree]    =                    0.3800338E+03   0.3800528E+03
 KINETIC ENERGY[hartree]      =                    0.4077600E-01   0.4396588E-01
 TEMPERATURE[K]               =                    0.1362536E+03   0.1469127E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4100
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1006932E-04   0.5715282E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853849E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5554178E+00   0.5283490E+00
 HARTREE   ENERGY[hartree]    =                    0.3800313E+03   0.3800528E+03
 KINETIC ENERGY[hartree]      =                    0.4017989E-01   0.4395714E-01
 TEMPERATURE[K]               =                    0.1342617E+03   0.1468835E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4110
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1013512E-04   0.5725837E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853847E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5542111E+00   0.5284142E+00
 HARTREE   ENERGY[hartree]    =                    0.3800319E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4047277E-01   0.4394809E-01
 TEMPERATURE[K]               =                    0.1352404E+03   0.1468532E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4120
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1008370E-04   0.5736273E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853828E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5480321E+00   0.5284695E+00
 HARTREE   ENERGY[hartree]    =                    0.3800364E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4228114E-01   0.4394171E-01
 TEMPERATURE[K]               =                    0.1412831E+03   0.1468319E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4130
 CONSERVED QNTY               =                                    0.2854253E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1060617E-04   0.5747271E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853801E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5385420E+00   0.5285046E+00
 HARTREE   ENERGY[hartree]    =                    0.3800435E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4520365E-01   0.4394146E-01
 TEMPERATURE[K]               =                    0.1510487E+03   0.1468311E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4140
 CONSERVED QNTY               =                                    0.2854253E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1062423E-04   0.5758970E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853777E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5283481E+00   0.5285152E+00
 HARTREE   ENERGY[hartree]    =                    0.3800518E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4752129E-01   0.4394785E-01
 TEMPERATURE[K]               =                    0.1587931E+03   0.1468524E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4150
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1093149E-04   0.5771167E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5205693E+00   0.5285037E+00
 HARTREE   ENERGY[hartree]    =                    0.3800588E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4824356E-01   0.4395768E-01
 TEMPERATURE[K]               =                    0.1612066E+03   0.1468853E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4160
 CONSERVED QNTY               =                                    0.2854253E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1089846E-04   0.5783507E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853773E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5175642E+00   0.5284796E+00
 HARTREE   ENERGY[hartree]    =                    0.3800617E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4801257E-01   0.4396783E-01
 TEMPERATURE[K]               =                    0.1604347E+03   0.1469192E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4170
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1093555E-04   0.5795658E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853780E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5198276E+00   0.5284555E+00
 HARTREE   ENERGY[hartree]    =                    0.3800598E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4731742E-01   0.4397660E-01
 TEMPERATURE[K]               =                    0.1581119E+03   0.1469485E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4180
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1103523E-04   0.5808314E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853788E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5253109E+00   0.5284417E+00
 HARTREE   ENERGY[hartree]    =                    0.3800553E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4661778E-01   0.4398379E-01
 TEMPERATURE[K]               =                    0.1557740E+03   0.1469725E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4190
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1122210E-04   0.5821024E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365188E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5315439E+00   0.5284424E+00
 HARTREE   ENERGY[hartree]    =                    0.3800505E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4541422E-01   0.4398861E-01
 TEMPERATURE[K]               =                    0.1517523E+03   0.1469886E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4200
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1110093E-04   0.5833618E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853815E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5374508E+00   0.5284577E+00
 HARTREE   ENERGY[hartree]    =                    0.3800459E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4394481E-01   0.4398994E-01
 TEMPERATURE[K]               =                    0.1468423E+03   0.1469931E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4210
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1126372E-04   0.5846340E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5422376E+00   0.5284855E+00
 HARTREE   ENERGY[hartree]    =                    0.3800422E+03   0.3800527E+03
 KINETIC ENERGY[hartree]      =                    0.4280770E-01   0.4398848E-01
 TEMPERATURE[K]               =                    0.1430426E+03   0.1469882E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4220
 CONSERVED QNTY               =                                    0.2854255E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1133875E-04   0.5859291E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853845E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5453761E+00   0.5285226E+00
 HARTREE   ENERGY[hartree]    =                    0.3800400E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4095739E-01   0.4398319E-01
 TEMPERATURE[K]               =                    0.1368597E+03   0.1469705E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4230
 CONSERVED QNTY               =                                    0.2854255E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1135914E-04   0.5872179E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853853E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5465052E+00   0.5285642E+00
 HARTREE   ENERGY[hartree]    =                    0.3800389E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4017480E-01   0.4397476E-01
 TEMPERATURE[K]               =                    0.1342447E+03   0.1469423E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4240
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1111910E-04   0.5884767E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853854E+03   0.2853799E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365209E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5469957E+00   0.5286071E+00
 HARTREE   ENERGY[hartree]    =                    0.3800384E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.3998516E-01   0.4396556E-01
 TEMPERATURE[K]               =                    0.1336110E+03   0.1469116E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4250
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1104182E-04   0.5897085E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853853E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5481984E+00   0.5286518E+00
 HARTREE   ENERGY[hartree]    =                    0.3800374E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4005773E-01   0.4395623E-01
 TEMPERATURE[K]               =                    0.1338535E+03   0.1468804E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4260
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1097468E-04   0.5909189E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853848E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5498809E+00   0.5286998E+00
 HARTREE   ENERGY[hartree]    =                    0.3800360E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4057060E-01   0.4394770E-01
 TEMPERATURE[K]               =                    0.1355673E+03   0.1468519E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4270
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1033404E-04   0.5920754E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853845E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5512686E+00   0.5287513E+00
 HARTREE   ENERGY[hartree]    =                    0.3800349E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4072508E-01   0.4394028E-01
 TEMPERATURE[K]               =                    0.1360835E+03   0.1468271E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4280
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1056454E-04   0.5931207E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853847E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5518747E+00   0.5288049E+00
 HARTREE   ENERGY[hartree]    =                    0.3800345E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4058404E-01   0.4393260E-01
 TEMPERATURE[K]               =                    0.1356122E+03   0.1468015E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4290
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1049188E-04   0.5941885E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853853E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5514143E+00   0.5288583E+00
 HARTREE   ENERGY[hartree]    =                    0.3800349E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.3989472E-01   0.4392394E-01
 TEMPERATURE[K]               =                    0.1333088E+03   0.1467725E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4300
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1046029E-04   0.5952559E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853857E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365207E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5489931E+00   0.5289082E+00
 HARTREE   ENERGY[hartree]    =                    0.3800368E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.3953008E-01   0.4391395E-01
 TEMPERATURE[K]               =                    0.1320904E+03   0.1467391E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4310
 CONSERVED QNTY               =                                    0.2854253E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1057075E-04   0.5963034E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853844E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365209E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5433124E+00   0.5289482E+00
 HARTREE   ENERGY[hartree]    =                    0.3800410E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4085402E-01   0.4390507E-01
 TEMPERATURE[K]               =                    0.1365144E+03   0.1467095E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4320
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1053948E-04   0.5973665E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853820E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5364285E+00   0.5289724E+00
 HARTREE   ENERGY[hartree]    =                    0.3800462E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4322009E-01   0.4390099E-01
 TEMPERATURE[K]               =                    0.1444206E+03   0.1466958E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4330
 CONSERVED QNTY               =                                    0.2854253E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1064444E-04   0.5984433E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853807E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5329723E+00   0.5289843E+00
 HARTREE   ENERGY[hartree]    =                    0.3800492E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4461035E-01   0.4390149E-01
 TEMPERATURE[K]               =                    0.1490662E+03   0.1466975E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4340
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1041169E-04   0.5994997E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853812E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5344868E+00   0.5289946E+00
 HARTREE   ENERGY[hartree]    =                    0.3800486E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4402429E-01   0.4390280E-01
 TEMPERATURE[K]               =                    0.1471078E+03   0.1467019E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4350
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1030995E-04   0.6004795E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853825E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365193E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5378946E+00   0.5290116E+00
 HARTREE   ENERGY[hartree]    =                    0.3800461E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4265095E-01   0.4390124E-01
 TEMPERATURE[K]               =                    0.1425188E+03   0.1466967E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4360
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1022682E-04   0.6014445E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365194E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5392624E+00   0.5290344E+00
 HARTREE   ENERGY[hartree]    =                    0.3800447E+03   0.3800522E+03
 KINETIC ENERGY[hartree]      =                    0.4253853E-01   0.4389791E-01
 TEMPERATURE[K]               =                    0.1421431E+03   0.1466855E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4370
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9937171E-05   0.6023871E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853813E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5363395E+00   0.5290550E+00
 HARTREE   ENERGY[hartree]    =                    0.3800465E+03   0.3800522E+03
 KINETIC ENERGY[hartree]      =                    0.4381499E-01   0.4389619E-01
 TEMPERATURE[K]               =                    0.1464085E+03   0.1466798E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4380
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.9910573E-05   0.6032568E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853785E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5292634E+00   0.5290634E+00
 HARTREE   ENERGY[hartree]    =                    0.3800515E+03   0.3800522E+03
 KINETIC ENERGY[hartree]      =                    0.4652392E-01   0.4389926E-01
 TEMPERATURE[K]               =                    0.1554604E+03   0.1466901E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4390
 CONSERVED QNTY               =                                    0.2854251E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1014580E-04   0.6041568E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853765E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365186E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5207396E+00   0.5290531E+00
 HARTREE   ENERGY[hartree]    =                    0.3800580E+03   0.3800522E+03
 KINETIC ENERGY[hartree]      =                    0.4859617E-01   0.4390803E-01
 TEMPERATURE[K]               =                    0.1623848E+03   0.1467194E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4400
 CONSERVED QNTY               =                                    0.2854252E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1031326E-04   0.6051247E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853763E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365192E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5135767E+00   0.5290249E+00
 HARTREE   ENERGY[hartree]    =                    0.3800643E+03   0.3800522E+03
 KINETIC ENERGY[hartree]      =                    0.4888118E-01   0.4391940E-01
 TEMPERATURE[K]               =                    0.1633372E+03   0.1467574E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4410
 CONSERVED QNTY               =                                    0.2854253E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1060761E-04   0.6061309E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853764E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5081790E+00   0.5289828E+00
 HARTREE   ENERGY[hartree]    =                    0.3800696E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4885336E-01   0.4393050E-01
 TEMPERATURE[K]               =                    0.1632443E+03   0.1467944E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4420
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1107302E-04   0.6072185E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853762E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5041082E+00   0.5289304E+00
 HARTREE   ENERGY[hartree]    =                    0.3800733E+03   0.3800523E+03
 KINETIC ENERGY[hartree]      =                    0.4914483E-01   0.4394191E-01
 TEMPERATURE[K]               =                    0.1642182E+03   0.1468326E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4430
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1106803E-04   0.6083529E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853759E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5020090E+00   0.5288713E+00
 HARTREE   ENERGY[hartree]    =                    0.3800752E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4946857E-01   0.4395408E-01
 TEMPERATURE[K]               =                    0.1653000E+03   0.1468733E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4440
 CONSERVED QNTY               =                                    0.2854253E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1060227E-04   0.6094184E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853772E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5039211E+00   0.5288123E+00
 HARTREE   ENERGY[hartree]    =                    0.3800742E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4806355E-01   0.4396528E-01
 TEMPERATURE[K]               =                    0.1606051E+03   0.1469106E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4450
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1120413E-04   0.6104700E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853789E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5086189E+00   0.5287621E+00
 HARTREE   ENERGY[hartree]    =                    0.3800711E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4656258E-01   0.4397216E-01
 TEMPERATURE[K]               =                    0.1555896E+03   0.1469336E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4460
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1109269E-04   0.6115876E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853784E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5106350E+00   0.5287203E+00
 HARTREE   ENERGY[hartree]    =                    0.3800690E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4699314E-01   0.4397810E-01
 TEMPERATURE[K]               =                    0.1570283E+03   0.1469535E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4470
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1117547E-04   0.6127086E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853767E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5098095E+00   0.5286788E+00
 HARTREE   ENERGY[hartree]    =                    0.3800686E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4869865E-01   0.4398704E-01
 TEMPERATURE[K]               =                    0.1627273E+03   0.1469834E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4480
 CONSERVED QNTY               =                                    0.2854256E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1175538E-04   0.6138706E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853765E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5117960E+00   0.5286383E+00
 HARTREE   ENERGY[hartree]    =                    0.3800665E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4904187E-01   0.4399806E-01
 TEMPERATURE[K]               =                    0.1638742E+03   0.1470202E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4490
 CONSERVED QNTY               =                                    0.2854255E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1153176E-04   0.6151133E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853771E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365185E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5182877E+00   0.5286080E+00
 HARTREE   ENERGY[hartree]    =                    0.3800611E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4841864E-01   0.4400867E-01
 TEMPERATURE[K]               =                    0.1617917E+03   0.1470556E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4500
 CONSERVED QNTY               =                                    0.2854256E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1162765E-04   0.6163084E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853786E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5269116E+00   0.5285955E+00
 HARTREE   ENERGY[hartree]    =                    0.3800541E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4693126E-01   0.4401684E-01
 TEMPERATURE[K]               =                    0.1568215E+03   0.1470830E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4510
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1119633E-04   0.6174920E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5349133E+00   0.5286019E+00
 HARTREE   ENERGY[hartree]    =                    0.3800478E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4437938E-01   0.4402027E-01
 TEMPERATURE[K]               =                    0.1482944E+03   0.1470944E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4520
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1114705E-04   0.6185905E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853826E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5398291E+00   0.5286226E+00
 HARTREE   ENERGY[hartree]    =                    0.3800438E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4284695E-01   0.4401890E-01
 TEMPERATURE[K]               =                    0.1431737E+03   0.1470898E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4530
 CONSERVED QNTY               =                                    0.2854255E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1133649E-04   0.6197062E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853824E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5400408E+00   0.5286485E+00
 HARTREE   ENERGY[hartree]    =                    0.3800433E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4309594E-01   0.4401631E-01
 TEMPERATURE[K]               =                    0.1440057E+03   0.1470812E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4540
 CONSERVED QNTY               =                                    0.2854254E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1119034E-04   0.6208233E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853812E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5356295E+00   0.5286689E+00
 HARTREE   ENERGY[hartree]    =                    0.3800466E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4425535E-01   0.4401564E-01
 TEMPERATURE[K]               =                    0.1478799E+03   0.1470789E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4550
 CONSERVED QNTY               =                                    0.2854255E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1145334E-04   0.6219551E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853804E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5292921E+00   0.5286766E+00
 HARTREE   ENERGY[hartree]    =                    0.3800517E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4514863E-01   0.4401738E-01
 TEMPERATURE[K]               =                    0.1508649E+03   0.1470848E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4560
 CONSERVED QNTY               =                                    0.2854255E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1151120E-04   0.6231036E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853797E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5236732E+00   0.5286709E+00
 HARTREE   ENERGY[hartree]    =                    0.3800565E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4580108E-01   0.4402056E-01
 TEMPERATURE[K]               =                    0.1530450E+03   0.1470954E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4570
 CONSERVED QNTY               =                                    0.2854255E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1142793E-04   0.6242541E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853790E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5201748E+00   0.5286553E+00
 HARTREE   ENERGY[hartree]    =                    0.3800595E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4648402E-01   0.4402542E-01
 TEMPERATURE[K]               =                    0.1553271E+03   0.1471116E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4580
 CONSERVED QNTY               =                                    0.2854256E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1172191E-04   0.6254126E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853790E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5200048E+00   0.5286359E+00
 HARTREE   ENERGY[hartree]    =                    0.3800596E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4659605E-01   0.4403108E-01
 TEMPERATURE[K]               =                    0.1557014E+03   0.1471305E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4590
 CONSERVED QNTY               =                                    0.2854256E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1176425E-04   0.6266095E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853803E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365208E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5238818E+00   0.5286210E+00
 HARTREE   ENERGY[hartree]    =                    0.3800565E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4526658E-01   0.4403536E-01
 TEMPERATURE[K]               =                    0.1512590E+03   0.1471448E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4600
 CONSERVED QNTY               =                                    0.2854257E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1199728E-04   0.6278287E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853827E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365216E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5297461E+00   0.5286178E+00
 HARTREE   ENERGY[hartree]    =                    0.3800522E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4292110E-01   0.4403521E-01
 TEMPERATURE[K]               =                    0.1434215E+03   0.1471443E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4610
 CONSERVED QNTY               =                                    0.2854257E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1211839E-04   0.6291016E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853843E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365220E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5334977E+00   0.5286253E+00
 HARTREE   ENERGY[hartree]    =                    0.3800497E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4137721E-01   0.4403072E-01
 TEMPERATURE[K]               =                    0.1382626E+03   0.1471293E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4620
 CONSERVED QNTY               =                                    0.2854257E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1224460E-04   0.6303846E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853834E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365208E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5333211E+00   0.5286364E+00
 HARTREE   ENERGY[hartree]    =                    0.3800501E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4228576E-01   0.4402564E-01
 TEMPERATURE[K]               =                    0.1412985E+03   0.1471123E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4630
 CONSERVED QNTY               =                                    0.2854257E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1220790E-04   0.6316652E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853809E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365191E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5296503E+00   0.5286426E+00
 HARTREE   ENERGY[hartree]    =                    0.3800530E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4478181E-01   0.4402467E-01
 TEMPERATURE[K]               =                    0.1496391E+03   0.1471091E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4640
 CONSERVED QNTY               =                                    0.2854257E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1205971E-04   0.6329230E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853792E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365184E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5245338E+00   0.5286387E+00
 HARTREE   ENERGY[hartree]    =                    0.3800570E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4647851E-01   0.4402859E-01
 TEMPERATURE[K]               =                    0.1553087E+03   0.1471222E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4650
 CONSERVED QNTY               =                                    0.2854257E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1220737E-04   0.6341769E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853791E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365189E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5210394E+00   0.5286252E+00
 HARTREE   ENERGY[hartree]    =                    0.3800600E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4665048E-01   0.4403441E-01
 TEMPERATURE[K]               =                    0.1558833E+03   0.1471417E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4660
 CONSERVED QNTY               =                                    0.2854257E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1211989E-04   0.6354265E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853799E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5210127E+00   0.5286083E+00
 HARTREE   ENERGY[hartree]    =                    0.3800601E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4577522E-01   0.4403902E-01
 TEMPERATURE[K]               =                    0.1529586E+03   0.1471571E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4670
 CONSERVED QNTY               =                                    0.2854258E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1238462E-04   0.6366926E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853806E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5238005E+00   0.5285950E+00
 HARTREE   ENERGY[hartree]    =                    0.3800577E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4512402E-01   0.4404188E-01
 TEMPERATURE[K]               =                    0.1507826E+03   0.1471666E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4680
 CONSERVED QNTY               =                                    0.2854258E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1254128E-04   0.6380046E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853807E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5279522E+00   0.5285895E+00
 HARTREE   ENERGY[hartree]    =                    0.3800541E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4507898E-01   0.4404421E-01
 TEMPERATURE[K]               =                    0.1506321E+03   0.1471744E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4690
 CONSERVED QNTY               =                                    0.2854260E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1309548E-04   0.6393510E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853812E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5316725E+00   0.5285927E+00
 HARTREE   ENERGY[hartree]    =                    0.3800508E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4475702E-01   0.4404599E-01
 TEMPERATURE[K]               =                    0.1495563E+03   0.1471804E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4700
 CONSERVED QNTY               =                                    0.2854260E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1302410E-04   0.6407635E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853820E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5338157E+00   0.5286021E+00
 HARTREE   ENERGY[hartree]    =                    0.3800490E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4394362E-01   0.4404645E-01
 TEMPERATURE[K]               =                    0.1468383E+03   0.1471819E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4710
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1299736E-04   0.6421695E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5344308E+00   0.5286142E+00
 HARTREE   ENERGY[hartree]    =                    0.3800486E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4362246E-01   0.4404574E-01
 TEMPERATURE[K]               =                    0.1457651E+03   0.1471795E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4720
 CONSERVED QNTY               =                                    0.2854258E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1252008E-04   0.6435029E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5325149E+00   0.5286248E+00
 HARTREE   ENERGY[hartree]    =                    0.3800502E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4408796E-01   0.4404522E-01
 TEMPERATURE[K]               =                    0.1473206E+03   0.1471778E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4730
 CONSERVED QNTY               =                                    0.2854257E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1221267E-04   0.6447626E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853803E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5279987E+00   0.5286281E+00
 HARTREE   ENERGY[hartree]    =                    0.3800536E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4540966E-01   0.4404678E-01
 TEMPERATURE[K]               =                    0.1517371E+03   0.1471830E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4740
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1280182E-04   0.6460395E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853793E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5236979E+00   0.5286214E+00
 HARTREE   ENERGY[hartree]    =                    0.3800568E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4656160E-01   0.4405121E-01
 TEMPERATURE[K]               =                    0.1555863E+03   0.1471978E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4750
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1281472E-04   0.6473757E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853798E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5229860E+00   0.5286094E+00
 HARTREE   ENERGY[hartree]    =                    0.3800573E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4609458E-01   0.4405618E-01
 TEMPERATURE[K]               =                    0.1540258E+03   0.1472144E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4760
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1272188E-04   0.6486988E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853811E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365209E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5267375E+00   0.5286012E+00
 HARTREE   ENERGY[hartree]    =                    0.3800542E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4478104E-01   0.4405902E-01
 TEMPERATURE[K]               =                    0.1496365E+03   0.1472239E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4770
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1295771E-04   0.6500186E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853829E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365214E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5320895E+00   0.5286037E+00
 HARTREE   ENERGY[hartree]    =                    0.3800502E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4307991E-01   0.4405848E-01
 TEMPERATURE[K]               =                    0.1439522E+03   0.1472221E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4780
 CONSERVED QNTY               =                                    0.2854258E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1265947E-04   0.6513292E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853833E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365212E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5341171E+00   0.5286142E+00
 HARTREE   ENERGY[hartree]    =                    0.3800488E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4256782E-01   0.4405545E-01
 TEMPERATURE[K]               =                    0.1422410E+03   0.1472120E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4790
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1284763E-04   0.6526314E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5316691E+00   0.5286234E+00
 HARTREE   ENERGY[hartree]    =                    0.3800504E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4419556E-01   0.4405400E-01
 TEMPERATURE[K]               =                    0.1476802E+03   0.1472071E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4800
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1292583E-04   0.6539393E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853803E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5280370E+00   0.5286255E+00
 HARTREE   ENERGY[hartree]    =                    0.3800530E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4557855E-01   0.4405602E-01
 TEMPERATURE[K]               =                    0.1523014E+03   0.1472139E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4810
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1294847E-04   0.6552853E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853801E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5261475E+00   0.5286216E+00
 HARTREE   ENERGY[hartree]    =                    0.3800545E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4582009E-01   0.4405976E-01
 TEMPERATURE[K]               =                    0.1531085E+03   0.1472264E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4820
 CONSERVED QNTY               =                                    0.2854260E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1328856E-04   0.6566397E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853810E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365206E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5275878E+00   0.5286175E+00
 HARTREE   ENERGY[hartree]    =                    0.3800536E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4504948E-01   0.4406254E-01
 TEMPERATURE[K]               =                    0.1505335E+03   0.1472357E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4830
 CONSERVED QNTY               =                                    0.2854260E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1331380E-04   0.6580329E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853817E+03   0.2853800E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5327234E+00   0.5286206E+00
 HARTREE   ENERGY[hartree]    =                    0.3800496E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4432219E-01   0.4406371E-01
 TEMPERATURE[K]               =                    0.1481033E+03   0.1472396E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4840
 CONSERVED QNTY               =                                    0.2854260E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1332862E-04   0.6594161E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853827E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365200E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5409944E+00   0.5286381E+00
 HARTREE   ENERGY[hartree]    =                    0.3800425E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4334041E-01   0.4406316E-01
 TEMPERATURE[K]               =                    0.1448227E+03   0.1472377E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4850
 CONSERVED QNTY               =                                    0.2854260E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1332577E-04   0.6608015E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853840E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365197E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5503659E+00   0.5286743E+00
 HARTREE   ENERGY[hartree]    =                    0.3800347E+03   0.3800526E+03
 KINETIC ENERGY[hartree]      =                    0.4207474E-01   0.4406032E-01
 TEMPERATURE[K]               =                    0.1405934E+03   0.1472283E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4860
 CONSERVED QNTY               =                                    0.2854260E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1303016E-04   0.6621475E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853850E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5571189E+00   0.5287273E+00
 HARTREE   ENERGY[hartree]    =                    0.3800291E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4093664E-01   0.4405477E-01
 TEMPERATURE[K]               =                    0.1367904E+03   0.1472097E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4870
 CONSERVED QNTY               =                                    0.2854259E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1277350E-04   0.6634204E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853843E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365190E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5579978E+00   0.5287877E+00
 HARTREE   ENERGY[hartree]    =                    0.3800281E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4158916E-01   0.4404877E-01
 TEMPERATURE[K]               =                    0.1389708E+03   0.1471896E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4880
 CONSERVED QNTY               =                                    0.2854261E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1367168E-04   0.6648090E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853831E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365187E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5534678E+00   0.5288432E+00
 HARTREE   ENERGY[hartree]    =                    0.3800317E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4302673E-01   0.4404561E-01
 TEMPERATURE[K]               =                    0.1437745E+03   0.1471791E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4890
 CONSERVED QNTY               =                                    0.2854261E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1363969E-04   0.6662165E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853830E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365196E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5458261E+00   0.5288853E+00
 HARTREE   ENERGY[hartree]    =                    0.3800385E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4311044E-01   0.4404364E-01
 TEMPERATURE[K]               =                    0.1440542E+03   0.1471725E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4900
 CONSERVED QNTY               =                                    0.2854261E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1361485E-04   0.6676453E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853822E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365202E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5369070E+00   0.5289099E+00
 HARTREE   ENERGY[hartree]    =                    0.3800460E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4388331E-01   0.4404234E-01
 TEMPERATURE[K]               =                    0.1466368E+03   0.1471682E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4910
 CONSERVED QNTY               =                                    0.2854262E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1393035E-04   0.6690902E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853800E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365199E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5282551E+00   0.5289163E+00
 HARTREE   ENERGY[hartree]    =                    0.3800527E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4619804E-01   0.4404442E-01
 TEMPERATURE[K]               =                    0.1543715E+03   0.1471751E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4920
 CONSERVED QNTY               =                                    0.2854262E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1397084E-04   0.6705786E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853781E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365195E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5211702E+00   0.5289067E+00
 HARTREE   ENERGY[hartree]    =                    0.3800583E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4813356E-01   0.4405126E-01
 TEMPERATURE[K]               =                    0.1608390E+03   0.1471980E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4930
 CONSERVED QNTY               =                                    0.2854262E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1398475E-04   0.6720716E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853777E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365198E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5160977E+00   0.5288850E+00
 HARTREE   ENERGY[hartree]    =                    0.3800626E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4853259E-01   0.4406018E-01
 TEMPERATURE[K]               =                    0.1621724E+03   0.1472278E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4940
 CONSERVED QNTY               =                                    0.2854263E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1409526E-04   0.6735576E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853778E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365205E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5132635E+00   0.5288555E+00
 HARTREE   ENERGY[hartree]    =                    0.3800649E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4848035E-01   0.4406930E-01
 TEMPERATURE[K]               =                    0.1619979E+03   0.1472583E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4950
 CONSERVED QNTY               =                                    0.2854263E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1420293E-04   0.6750559E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853788E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365213E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5138510E+00   0.5288240E+00
 HARTREE   ENERGY[hartree]    =                    0.3800645E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4748997E-01   0.4407718E-01
 TEMPERATURE[K]               =                    0.1586885E+03   0.1472846E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4960
 CONSERVED QNTY               =                                    0.2854263E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1408600E-04   0.6765430E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853796E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365211E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5188008E+00   0.5287986E+00
 HARTREE   ENERGY[hartree]    =                    0.3800605E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4665949E-01   0.4408299E-01
 TEMPERATURE[K]               =                    0.1559134E+03   0.1473040E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4970
 CONSERVED QNTY               =                                    0.2854262E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1402839E-04   0.6780059E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853803E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5279902E+00   0.5287880E+00
 HARTREE   ENERGY[hartree]    =                    0.3800528E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4596725E-01   0.4408755E-01
 TEMPERATURE[K]               =                    0.1536003E+03   0.1473192E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4980
 CONSERVED QNTY               =                                    0.2854262E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1396847E-04   0.6794597E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853823E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365201E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5399530E+00   0.5287994E+00
 HARTREE   ENERGY[hartree]    =                    0.3800431E+03   0.3800525E+03
 KINETIC ENERGY[hartree]      =                    0.4394148E-01   0.4408933E-01
 TEMPERATURE[K]               =                    0.1468311E+03   0.1473252E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             4990
 CONSERVED QNTY               =                                    0.2854261E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1371620E-04   0.6808541E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853851E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365203E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5504727E+00   0.5288340E+00
 HARTREE   ENERGY[hartree]    =                    0.3800351E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4108387E-01   0.4408578E-01
 TEMPERATURE[K]               =                    0.1372824E+03   0.1473133E+03
 *******************************************************************************


 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVE
 STEP NUMBER                  =                                             5000
 CONSERVED QNTY               =                                    0.2854262E+03

                                                   INSTANTANEOUS        AVERAGES
 {E-E0}/E0                    =                    0.1396278E-04   0.6822602E-05
 TOTAL POTENTIAL ENERGY[hartre=                    0.2853861E+03   0.2853801E+03
 BOND CORRECT ENERGY[hartree] =                    0.0000000E+00   0.0000000E+00
 K+XC ENERGY[hartree]         =                    0.9365204E+03   0.9365196E+03
 CORE OVLP ENERGY[hartree]    =                    0.5544168E+00   0.5288830E+00
 HARTREE   ENERGY[hartree]    =                    0.3800321E+03   0.3800524E+03
 KINETIC ENERGY[hartree]      =                    0.4009629E-01   0.4407818E-01
 TEMPERATURE[K]               =                    0.1339824E+03   0.1472879E+03
 *******************************************************************************


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                        CALLS  CPU TIME T  PERFORMANCE   ELAPSED TIME
 CP2K                                  1   6955.05 I       ---           6962.43
 CNTL_WORK                             1   6954.96 I       ---           6962.34
 FORCE                              5001   6951.73 I       ---           6958.57
 VELOCITY VERLET                    5000   6950.65 I       ---           6957.36
 fft_wrap_pw1pw2                   70014   3745.04 I       ---           3748.91
 fft3d_s                           70015   2503.63 I 179.6 Mflops        2505.46
 calculate_density                  5001    653.40 I       ---            654.23
 calculate_v_rspace_forces          5001    586.15 I       ---            586.83
 perdew_zunger lda                  5001    542.44 I       ---            542.48
 calculate_epc_density              5001    377.37 I       ---            377.95
 pw_scatter                        35007    344.23 I   2.9 Mcopy          344.65
 pw_zero                           55011    152.27 I  31.2 Mzero          152.60
 -------------------------------------------------------------------------------


  **** **** ******  **  PROGRAM ENDED AT                Wed Oct 23 17:01:53 2002
 ***** ** ***  *** **   PROGRAM RAN ON                                        ka
 **    ****   ******    PROGRAM RAN BY                                    gloria
 ***** **    ** ** **   PROGRAM PROCESS ID                                 26328
  **** **  *******  **  PROGRAM RAN IN     
                                       /home/chem/gloria/CP2K/CP2K/tests/KG/Neon
 
