                MDALGO =   2
               SCALING =       0
                 CNEXP =     9.000   14.000
           EQUI_REGIME =      0
          SHAKEMAXITER =      1000
              SHAKETOL =   0.100000E-07
          SHAKETOLSOFT =   0.100000E-07
              SHAKESCA =    2.00000000
           RANDOM_SEED =            789202                0                0

   original number of atomic DOF:          3
   number of independent constraints:      1
   number of active DOF:                   2

========================================
         MD step No.       1
========================================

  Atomic velocities initialized by STEP_tb

  SHAKE converged in   24 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.268739E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.467298E+01  0.707107E+00  0.000000E+00  0.330430E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.68280895E+01   -0.67334887E+01    0.10744344E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    124.682

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00389  -0.00778   0.00000   0.00000   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       2
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.339892E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.147756E+01  0.707107E+00 -0.143507E-13  0.104479E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426323E+01   -0.67334879E+01    0.13985168E-02    0.19039544E-03   -0.20120369E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.229

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01556  -0.01556  -0.00389  -0.00778   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       3
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.341198E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148324E+01  0.707107E+00  0.130252E-15  0.104881E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67427135E+01   -0.67334871E+01    0.14305381E-02    0.76097068E-03   -0.80465329E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.601

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03500  -0.02332  -0.01556  -0.01556   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       4
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.342508E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148893E+01  0.707107E+00 -0.737135E-14  0.105283E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67427956E+01   -0.67334867E+01    0.14861906E-02    0.17096473E-02   -0.18098209E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.246

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06220  -0.03106  -0.03500  -0.02332   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       5
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.343807E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.149458E+01  0.707107E+00  0.138701E-13  0.105683E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428782E+01   -0.67334861E+01    0.15669490E-02    0.30329578E-02   -0.32157894E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.184

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09711  -0.03877  -0.06220  -0.03106   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       6
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.345094E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150017E+01  0.707107E+00 -0.700618E-14  0.106078E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429602E+01   -0.67334855E+01    0.16778895E-02    0.47256255E-02   -0.50212276E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.471

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13972  -0.04644  -0.09711  -0.03877   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       7
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.346362E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150569E+01  0.707107E+00 -0.673396E-14  0.106468E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67430414E+01   -0.67334849E+01    0.18245959E-02    0.67802331E-02   -0.72243065E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.173

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18998  -0.05406  -0.13972  -0.04644   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       8
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.347606E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151110E+01  0.707107E+00  0.837924E-14  0.106851E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431212E+01   -0.67334845E+01    0.20147877E-02    0.91866800E-02   -0.98226071E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.380

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24781  -0.06161  -0.18998  -0.05406   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.       9
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.348813E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151635E+01  0.707107E+00  0.112679E-14  0.107222E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431992E+01   -0.67334859E+01    0.22606394E-02    0.11931425E-01   -0.12812993E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.233

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.31315  -0.06907  -0.24781  -0.06161   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      10
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.349978E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152142E+01  0.707107E+00 -0.146601E-13  0.107580E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432727E+01   -0.67334856E+01    0.25748115E-02    0.14995940E-01   -0.16191408E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     29.879

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.38590  -0.07642  -0.31315  -0.06907   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      11
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.351071E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152617E+01  0.707107E+00 -0.152422E-13  0.107917E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433410E+01   -0.67334851E+01    0.29766128E-02    0.18356568E-01   -0.19952671E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     34.542

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.46592  -0.08362  -0.38590  -0.07642   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      12
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.352080E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153057E+01  0.707107E+00 -0.143257E-13  0.108227E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434016E+01   -0.67334852E+01    0.34943179E-02    0.21980577E-01   -0.24090149E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     40.550

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.55305  -0.09064  -0.46592  -0.08362   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      13
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.352972E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153445E+01  0.707107E+00 -0.708665E-14  0.108502E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434538E+01   -0.67334859E+01    0.41611892E-02    0.25824799E-01   -0.28595298E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     48.288

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.64709  -0.09742  -0.55305  -0.09064   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      14
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.353708E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153766E+01  0.707107E+00  0.531308E-15  0.108729E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434929E+01   -0.67334858E+01    0.50245132E-02    0.29831496E-01   -0.33457107E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     58.307

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.74774  -0.10389  -0.64709  -0.09742   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      15
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354231E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153995E+01  0.707107E+00  0.178750E-14  0.108891E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435154E+01   -0.67334857E+01    0.61483001E-02    0.33923268E-01   -0.38661320E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     71.348

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.85466  -0.10995  -0.74774  -0.10389   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      16
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354470E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154101E+01  0.707107E+00  0.205495E-15  0.108966E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435155E+01   -0.67334858E+01    0.76187643E-02    0.37996402E-01   -0.44189373E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     88.412

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.96737  -0.11547  -0.85466  -0.10995   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      17
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354327E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154042E+01  0.707107E+00 -0.218086E-13  0.108924E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434858E+01   -0.67334861E+01    0.95513309E-02    0.41912421E-01   -0.50016970E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    110.838

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.08525  -0.12030  -0.96737  -0.11547   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      18
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.353674E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153761E+01  0.707107E+00  0.965394E-15  0.108726E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434205E+01   -0.67334906E+01    0.12098926E-01    0.45487930E-01   -0.56112175E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    140.401

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.20750  -0.12420  -1.08525  -0.12030   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      19
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.352345E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153188E+01  0.707107E+00 -0.187475E-14  0.108320E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433005E+01   -0.67334918E+01    0.15460041E-01    0.48483620E-01   -0.62432883E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    179.405

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.33303  -0.12687  -1.20750  -0.12420   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      20
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.350130E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152231E+01  0.707107E+00 -0.161757E-15  0.107644E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431133E+01   -0.67334911E+01    0.19884049E-01    0.50595229E-01   -0.68923537E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    230.743

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.46044  -0.12794  -1.33303  -0.12687   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      21
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.346773E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150779E+01  0.707107E+00 -0.998050E-14  0.106617E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428519E+01   -0.67334949E+01    0.25667108E-01    0.51452058E-01   -0.75511021E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    297.853

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.58787  -0.12692  -1.46044  -0.12794   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      22
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.342000E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148713E+01  0.707107E+00 -0.154240E-13  0.105156E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67424989E+01   -0.67334959E+01    0.33128318E-01    0.50634553E-01   -0.82099779E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    384.436

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.71294  -0.12322  -1.58787  -0.12692   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      23
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.335545E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.145918E+01  0.707107E+00 -0.701493E-14  0.103180E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67420526E+01   -0.67334950E+01    0.42549138E-01    0.47727879E-01   -0.88566586E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    493.759

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.83265  -0.11619  -1.71294  -0.12322   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      24
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.327249E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.142324E+01  0.707107E+00 -0.147175E-13  0.100638E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415322E+01   -0.67334969E+01    0.54054083E-01    0.42434203E-01   -0.94755968E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    627.268

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.94332  -0.10516  -1.83265  -0.11619   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      25
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.317188E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.137963E+01  0.707107E+00 -0.176043E-13  0.975548E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67409722E+01   -0.67334996E+01    0.67425048E-01    0.34757860E-01   -0.10047826E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    782.430

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.04071  -0.08961  -1.94332  -0.10516   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      26
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.305811E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.133030E+01  0.707107E+00 -0.487616E-14  0.940663E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67404318E+01   -0.67335057E+01    0.81879776E-01    0.25239077E-01   -0.10551336E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    950.170

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.12020  -0.06939  -2.04071  -0.08961   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      27
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.294185E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.127986E+01  0.707107E+00  0.162559E-13  0.904995E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67399695E+01   -0.67335091E+01    0.95926303E-01    0.15133091E-01   -0.10962371E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1113.172

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17736  -0.04493  -2.12020  -0.06939   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      28
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.283637E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.123405E+01  0.707107E+00  0.367522E-13  0.872609E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67396148E+01   -0.67335141E+01    0.10747481E+00    0.63439830E-02   -0.11257892E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1247.186

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.20852  -0.01739  -2.17736  -0.04493   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      29
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.275650E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.119934E+01  0.707107E+00  0.244635E-14  0.848063E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67393496E+01   -0.67335171E+01    0.11434010E+00    0.95043596E-03   -0.11418988E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1326.854

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21150   0.01142  -2.20852  -0.01739   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      30
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.271310E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.118043E+01  0.707107E+00  0.211090E-13  0.834693E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67391467E+01   -0.67335213E+01    0.11502580E+00    0.40957622E-03   -0.11434431E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1334.811

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18610   0.03939  -2.21150   0.01142   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      31
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.270835E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.117829E+01  0.707107E+00  0.628628E-14  0.833176E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67390008E+01   -0.67335250E+01    0.10937190E+00    0.48757540E-02   -0.11303102E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1269.200

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.13411   0.06461  -2.18610   0.03939   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      32
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.273590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.119016E+01  0.707107E+00  0.732831E-14  0.841572E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67389417E+01   -0.67335267E+01    0.98633536E-01    0.13122595E-01   -0.11034244E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1144.588

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.05891   0.08578  -2.13411   0.06461   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      33
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.278434E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.121110E+01  0.707107E+00 -0.600097E-14  0.856375E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67390004E+01   -0.67335302E+01    0.84925415E-01    0.23130632E-01   -0.10645436E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    985.513

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.96486   0.10232  -2.05891   0.08578   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      34
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.284219E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.123612E+01  0.707107E+00  0.430792E-15  0.874072E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67391748E+01   -0.67335350E+01    0.70413541E-01    0.32906083E-01   -0.10159155E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    817.110

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.85656   0.11427  -1.96486   0.10232   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      35
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.290071E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.126145E+01  0.707107E+00 -0.171961E-13  0.891981E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67394344E+01   -0.67335401E+01    0.56731045E-01    0.41040841E-01   -0.95992387E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    658.332

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.73839   0.12209  -1.85656   0.11427   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      36
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.295478E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.128486E+01  0.707107E+00  0.181907E-13  0.908532E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67397331E+01   -0.67335428E+01    0.44799992E-01    0.46853557E-01   -0.89882046E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    519.879

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.61412   0.12643  -1.73839   0.12209   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      37
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.300212E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.130535E+01  0.707107E+00  0.167088E-13  0.923025E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67400322E+01   -0.67335440E+01    0.34940986E-01    0.50246353E-01   -0.83457155E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    405.471

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.48692   0.12797  -1.61412   0.12643   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      38
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.304241E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.132280E+01  0.707107E+00 -0.218682E-14  0.935362E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67403069E+01   -0.67335434E+01    0.27085789E-01    0.51471138E-01   -0.76880385E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.316

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.35930   0.12729  -1.48692   0.12797   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      39
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.307641E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.133753E+01  0.707107E+00 -0.496513E-14  0.945776E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67405484E+01   -0.67335423E+01    0.20974645E-01    0.50930053E-01   -0.70281453E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    243.399

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.23319   0.12492  -1.35930   0.12729   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      40
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.310516E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.134999E+01  0.707107E+00 -0.104612E-13  0.954587E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67407558E+01   -0.67335414E+01    0.16289902E-01    0.49048104E-01   -0.63761327E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    189.035

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.11011   0.12125  -1.23319   0.12492   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      41
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.312986E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.136069E+01  0.707107E+00  0.154663E-13  0.962156E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67409323E+01   -0.67335401E+01    0.12727587E-01    0.46208977E-01   -0.57397431E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    147.697

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.99119   0.11660  -1.11011   0.12125   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      42
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.315141E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.137004E+01  0.707107E+00 -0.402118E-14  0.968765E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67410833E+01   -0.67335390E+01    0.10027452E-01    0.42731486E-01   -0.51248646E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    116.363

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.87729   0.11120  -0.99119   0.11660   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      43
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.317057E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.137835E+01  0.707107E+00 -0.135658E-13  0.974641E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67412152E+01   -0.67335392E+01    0.79802660E-02    0.38868140E-01   -0.45359600E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     92.607

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.76907   0.10524  -0.87729   0.11120   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      44
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.318807E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.138595E+01  0.707107E+00  0.156899E-14  0.980012E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413334E+01   -0.67335402E+01    0.64239434E-02    0.34813247E-01   -0.39764125E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     74.546

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.66702   0.09885  -0.76907   0.10524   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      45
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.320428E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.139298E+01  0.707107E+00  0.906750E-14  0.984985E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414375E+01   -0.67335385E+01    0.52357473E-02    0.30713840E-01   -0.34487936E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     60.758

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.57153   0.09213  -0.66702   0.09885   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      46
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.321960E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.139963E+01  0.707107E+00  0.103892E-13  0.989688E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415346E+01   -0.67335378E+01    0.43239791E-02    0.26680153E-01   -0.29550662E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     50.177

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.48289   0.08516  -0.57153   0.09213   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      47
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323424E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140599E+01  0.707107E+00 -0.104338E-13  0.994184E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67416272E+01   -0.67335384E+01    0.36205073E-02    0.22794507E-01   -0.24967360E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     42.014

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.40131   0.07799  -0.48289   0.08516   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      48
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324841E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141214E+01  0.707107E+00 -0.561575E-14  0.998537E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67417160E+01   -0.67335393E+01    0.30748329E-02    0.19118293E-01   -0.20749646E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     35.682

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.32698   0.07067  -0.40131   0.07799   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      49
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.326227E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141817E+01  0.707107E+00  0.896594E-14  0.100279E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418027E+01   -0.67335388E+01    0.26476115E-02    0.15697359E-01   -0.16906526E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     30.724

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.26004   0.06323  -0.32698   0.07067   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      50
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.327595E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.142411E+01  0.707107E+00 -0.117000E-13  0.100700E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418895E+01   -0.67335380E+01    0.23118736E-02    0.12565537E-01   -0.13445050E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.828

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.20058   0.05569  -0.26004   0.06323   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      51
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.328942E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.142996E+01  0.707107E+00  0.178335E-13  0.101114E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419745E+01   -0.67335373E+01    0.20492236E-02    0.97488774E-02   -0.10370757E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.780

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14869   0.04808  -0.20058   0.05569   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      52
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.330279E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.143577E+01  0.707107E+00  0.223328E-13  0.101524E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67420589E+01   -0.67335372E+01    0.18441259E-02    0.72669298E-02   -0.76879800E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.400

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.10444   0.04042  -0.14869   0.04808   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      53
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.331608E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.144155E+01  0.707107E+00  0.697916E-14  0.101933E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67421430E+01   -0.67335374E+01    0.16851041E-02    0.51343841E-02   -0.54001007E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.555

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06788   0.03271  -0.10444   0.04042   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      54
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.332934E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.144731E+01  0.707107E+00  0.705492E-14  0.102340E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67422268E+01   -0.67335376E+01    0.15636736E-02    0.33622226E-02   -0.35097415E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.146

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03905   0.02496  -0.06788   0.03271   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      55
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.334261E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.145308E+01  0.707107E+00  0.117151E-13  0.102748E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67423106E+01   -0.67335379E+01    0.14736314E-02    0.19585675E-02   -0.20189046E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.101

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01797   0.01719  -0.03905   0.02496   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      56
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.335583E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.145883E+01  0.707107E+00  0.167881E-14  0.103155E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67423941E+01   -0.67335380E+01    0.14104934E-02    0.92927247E-03   -0.92907429E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.368

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00467   0.00941  -0.01797   0.01719   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      57
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.336906E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.146457E+01  0.707107E+00 -0.181876E-13  0.103561E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67424777E+01   -0.67335382E+01    0.13712156E-02    0.27834348E-03   -0.24129127E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.912

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00085   0.00162  -0.00467   0.00941   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      58
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.338227E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.147032E+01  0.707107E+00  0.904350E-14  0.103967E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67425614E+01   -0.67335382E+01    0.13539662E-02    0.82225344E-05    0.43797051E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.712

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00143  -0.00618   0.00085   0.00162   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      59
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.339547E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.147606E+01  0.707107E+00  0.165808E-13  0.104373E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426451E+01   -0.67335381E+01    0.13579510E-02    0.11995381E-03   -0.74093619E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.758

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01151  -0.01397  -0.00143  -0.00618   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      60
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.340862E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148177E+01  0.707107E+00  0.124343E-14  0.104777E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67427292E+01   -0.67335397E+01    0.13844162E-02    0.61325428E-03   -0.59489761E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.065

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02936  -0.02175  -0.01151  -0.01397   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      61
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.342177E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148749E+01  0.707107E+00 -0.164348E-13  0.105181E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428125E+01   -0.67335400E+01    0.14334944E-02    0.14864025E-02   -0.15181786E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.635

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05499  -0.02951  -0.02936  -0.02175   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      62
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.343479E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.149315E+01  0.707107E+00  0.324965E-14  0.105582E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428952E+01   -0.67335392E+01    0.15064355E-02    0.27363417E-02   -0.28431279E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.481

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08836  -0.03724  -0.05499  -0.02951   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      63
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.344777E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.149880E+01  0.707107E+00  0.000000E+00  0.105981E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429775E+01   -0.67335381E+01    0.16078865E-02    0.43583123E-02   -0.45685431E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.659

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.12944  -0.04493  -0.08836  -0.03724   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      64
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.346053E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150434E+01  0.707107E+00 -0.263385E-14  0.106373E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67430588E+01   -0.67335371E+01    0.17428908E-02    0.63455532E-02   -0.66927517E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     20.225

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.17820  -0.05258  -0.12944  -0.04493   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      65
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.347308E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150980E+01  0.707107E+00  0.783458E-14  0.106759E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431391E+01   -0.67335361E+01    0.19184877E-02    0.86888107E-02   -0.92135277E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.263

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.23456  -0.06016  -0.17820  -0.05258   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      66
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.348532E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151513E+01  0.707107E+00  0.393369E-14  0.107136E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432176E+01   -0.67335351E+01    0.21442435E-02    0.11375646E-01   -0.12127976E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.883

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.29847  -0.06766  -0.23456  -0.06016   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      67
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.349711E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152026E+01  0.707107E+00  0.549354E-14  0.107498E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432935E+01   -0.67335360E+01    0.24349441E-02    0.14389473E-01   -0.15432372E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.256

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.36983  -0.07506  -0.29847  -0.06766   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      68
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.350837E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152515E+01  0.707107E+00  0.986204E-14  0.107845E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433649E+01   -0.67335356E+01    0.28064748E-02    0.17707642E-01   -0.19121920E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.568

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.44852  -0.08232  -0.36983  -0.07506   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      69
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.351881E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152970E+01  0.707107E+00  0.643606E-14  0.108166E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434294E+01   -0.67335344E+01    0.32826424E-02    0.21301161E-01   -0.23190490E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.093

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.53439  -0.08941  -0.44852  -0.08232   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      70
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.352818E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153378E+01  0.707107E+00  0.979605E-14  0.108455E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434842E+01   -0.67335334E+01    0.38981382E-02    0.25129873E-01   -0.27630222E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     45.236

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.62724  -0.09629  -0.53439  -0.08941   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      71
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.353613E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153725E+01  0.707107E+00  0.181263E-13  0.108700E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435291E+01   -0.67335333E+01    0.46945021E-02    0.29140637E-01   -0.32430955E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     54.477

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.72682  -0.10287  -0.62724  -0.09629   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      72
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354215E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153988E+01  0.707107E+00 -0.117017E-13  0.108886E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435577E+01   -0.67335320E+01    0.57304335E-02    0.33262206E-01   -0.37579537E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     66.499

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.83279  -0.10908  -0.72682  -0.10287   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      73
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354558E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154139E+01  0.707107E+00  0.176796E-13  0.108993E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435657E+01   -0.67335300E+01    0.70854486E-02    0.37398939E-01   -0.43058857E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     82.223

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.94473  -0.11480  -0.83279  -0.10908   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      74
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354551E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154138E+01  0.707107E+00  0.163445E-14  0.108992E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435461E+01   -0.67335279E+01    0.88665413E-02    0.41422728E-01   -0.48846529E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    102.891

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.06206  -0.11987  -0.94473  -0.11480   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      75
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354072E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153933E+01  0.707107E+00 -0.587105E-14  0.108847E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434953E+01   -0.67335314E+01    0.11216354E-01    0.45163045E-01   -0.54913118E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    130.160

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.18404  -0.12408  -1.06206  -0.11987   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      76
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.352966E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153457E+01  0.707107E+00  0.644844E-14  0.108510E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433878E+01   -0.67335262E+01    0.14321743E-01    0.48395686E-01   -0.61219786E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    166.196

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.30966  -0.12717  -1.18404  -0.12408   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      77
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.351027E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152619E+01  0.707107E+00 -0.789720E-14  0.107918E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432259E+01   -0.67335287E+01    0.18420859E-01    0.50832314E-01   -0.67715203E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    213.764

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.43763  -0.12876  -1.30966  -0.12717   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      78
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.348007E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151313E+01  0.707107E+00 -0.151437E-13  0.106994E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429840E+01   -0.67335276E+01    0.23803088E-01    0.52115356E-01   -0.74331614E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    276.222

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.56622  -0.12841  -1.43763  -0.12876   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      79
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.343654E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.149429E+01  0.707107E+00 -0.336150E-14  0.105663E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426513E+01   -0.67335226E+01    0.30792449E-01    0.51828192E-01   -0.80980074E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    357.329

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.69319  -0.12554  -1.56622  -0.12841   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      80
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.337576E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.146798E+01  0.707107E+00 -0.250965E-13  0.103802E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67422233E+01   -0.67335206E+01    0.39698603E-01    0.49536347E-01   -0.87545122E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    460.680

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.81570  -0.11949  -1.69319  -0.12554   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      81
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.329826E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.143441E+01  0.707107E+00  0.937686E-14  0.101428E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67417200E+01   -0.67335160E+01    0.50714961E-01    0.44882550E-01   -0.93879736E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    588.519

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.93025  -0.10960  -1.81570  -0.11949   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      82
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.320102E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.139227E+01  0.707107E+00 -0.155320E-14  0.984483E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67411600E+01   -0.67335142E+01    0.63748392E-01    0.37754506E-01   -0.99802236E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    739.765

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.03267  -0.09525  -1.93025  -0.10960   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      83
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.308924E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.134380E+01  0.707107E+00  0.201150E-14  0.950213E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67406055E+01   -0.67335139E+01    0.78194733E-01    0.28517648E-01   -0.10509797E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    907.407

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.11838  -0.07616  -2.03267  -0.09525   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      84
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.297128E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.129263E+01  0.707107E+00  0.168105E-13  0.914029E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67401150E+01   -0.67335118E+01    0.92747248E-01    0.18233719E-01   -0.10952940E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1076.281

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18275  -0.05258  -2.11838  -0.07616   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      85
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.285997E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.124431E+01  0.707107E+00  0.146746E-13  0.879860E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67397275E+01   -0.67335088E+01    0.10541212E+00    0.86899925E-02   -0.11285770E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1223.249

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22178  -0.02547  -2.18275  -0.05258   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      86
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.277085E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.120559E+01  0.707107E+00 -0.136603E-13  0.852483E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67394400E+01   -0.67335042E+01    0.11390647E+00    0.20387580E-02   -0.11487541E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1321.822

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23276   0.00349  -2.22178  -0.02547   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      87
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.271653E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.118195E+01  0.707107E+00 -0.585780E-15  0.835764E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67392217E+01   -0.67334998E+01    0.11641700E+00    0.38296866E-04   -0.11544357E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1350.955

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21492   0.03219  -2.23276   0.00349   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      88
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.270145E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.117532E+01  0.707107E+00  0.696631E-14  0.831079E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67390561E+01   -0.67334977E+01    0.11236442E+00    0.32569951E-02   -0.11452116E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1303.927

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.16954   0.05859  -2.21492   0.03219   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      89
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.272153E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.118395E+01  0.707107E+00  0.129772E-13  0.837179E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67389674E+01   -0.67334965E+01    0.10267236E+00    0.10788564E-01   -0.11217441E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1191.456

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.09967   0.08115  -2.16954   0.05859   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      90
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.276640E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.120334E+01  0.707107E+00  0.107847E-14  0.850888E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67389915E+01   -0.67334940E+01    0.89345993E-01    0.20699718E-01   -0.10856191E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1036.811

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.00954   0.09910  -2.09967   0.08115   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      91
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.282379E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.122816E+01  0.707107E+00 -0.130607E-13  0.868440E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67391387E+01   -0.67334919E+01    0.74659874E-01    0.30868504E-01   -0.10390207E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    866.387

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.90383   0.11234  -2.00954   0.09910   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      92
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.288372E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.125410E+01  0.707107E+00  0.170543E-14  0.886779E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67393844E+01   -0.67334926E+01    0.60462295E-01    0.39666182E-01   -0.98436008E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    701.632

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.78703   0.12125  -1.90383   0.11234   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      93
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.294002E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.127846E+01  0.707107E+00 -0.977970E-15  0.904011E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67396818E+01   -0.67334937E+01    0.47880464E-01    0.46211340E-01   -0.92397267E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    555.626

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.66317   0.12647  -1.78703   0.12125   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      94
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.298968E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.129997E+01  0.707107E+00 -0.143345E-13  0.919214E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67399868E+01   -0.67334935E+01    0.37374924E-01    0.50275401E-01   -0.85993137E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    433.715

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.53560   0.12868  -1.66317   0.12647   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      95
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.303213E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.131835E+01  0.707107E+00 -0.120110E-13  0.932213E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67402723E+01   -0.67334926E+01    0.28951823E-01    0.52048521E-01   -0.79396920E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    335.970

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.40699   0.12852  -1.53560   0.12868   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      96
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.306786E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.133383E+01  0.707107E+00 -0.138728E-13  0.943157E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67405260E+01   -0.67334931E+01    0.22377386E-01    0.51918930E-01   -0.72747691E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    259.677

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.27947   0.12653  -1.40699   0.12852   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      97
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.309802E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.134689E+01  0.707107E+00 -0.999922E-14  0.952399E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67407434E+01   -0.67334930E+01    0.17331453E-01    0.50323061E-01   -0.66154068E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    201.122

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.15463   0.12314  -1.27947   0.12653   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      98
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.312371E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.135803E+01  0.707107E+00 -0.195172E-13  0.960271E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67409277E+01   -0.67334928E+01    0.13495237E-01    0.47665690E-01   -0.59699446E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    156.605

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.03371   0.11870  -1.15463   0.12314   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.      99
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.314599E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.136769E+01  0.707107E+00  0.000000E+00  0.967101E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67410859E+01   -0.67334939E+01    0.10590773E-01    0.44287885E-01   -0.53447234E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    122.900

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.91763   0.11346  -1.03371   0.11870   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     100
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.316573E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.137625E+01  0.707107E+00 -0.233060E-13  0.973154E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67412230E+01   -0.67334949E+01    0.83925373E-02    0.40461795E-01   -0.47445441E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     97.391

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.80710   0.10761  -0.91763   0.11346   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     101
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.318360E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.138400E+01  0.707107E+00 -0.140834E-13  0.978637E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413433E+01   -0.67334953E+01    0.67250036E-02    0.36397665E-01   -0.41730400E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     78.040

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.70264   0.10130  -0.80710   0.10761   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     102
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.320009E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.139116E+01  0.707107E+00 -0.903776E-14  0.983698E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414506E+01   -0.67334945E+01    0.54548809E-02    0.32254830E-01   -0.36329665E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     63.301

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.60467   0.09464  -0.70264   0.10130   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     103
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.321558E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.139789E+01  0.707107E+00  0.743045E-15  0.988455E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415502E+01   -0.67334945E+01    0.44825487E-02    0.28152748E-01   -0.31264220E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     52.018

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.51350   0.08771  -0.60467   0.09464   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     104
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323037E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140431E+01  0.707107E+00  0.701723E-14  0.992994E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67416443E+01   -0.67334953E+01    0.37341038E-02    0.24180564E-01   -0.26550125E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     43.332

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.42936   0.08057  -0.51350   0.08771   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     105
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324464E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141051E+01  0.707107E+00 -0.214226E-14  0.997379E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67417340E+01   -0.67334960E+01    0.31548290E-02    0.20404685E-01   -0.22199738E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     36.610

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.35244   0.07327  -0.42936   0.08057   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     106
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325857E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141655E+01  0.707107E+00 -0.272229E-14  0.100166E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418202E+01   -0.67334961E+01    0.27042066E-02    0.16874624E-01   -0.18222623E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     31.381

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.28288   0.06584  -0.35244   0.07327   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     107
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.327227E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.142251E+01  0.707107E+00 -0.163662E-13  0.100587E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419049E+01   -0.67334947E+01    0.23506020E-02    0.13627362E-01   -0.14626216E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.277

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.22080   0.05832  -0.28288   0.06584   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     108
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.328575E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.142837E+01  0.707107E+00  0.420968E-14  0.101001E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419905E+01   -0.67334960E+01    0.20740673E-02    0.10690243E-01   -0.11416351E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.068

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.16628   0.05072  -0.22080   0.05832   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     109
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.329916E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.143419E+01  0.707107E+00  0.000000E+00  0.101413E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67420742E+01   -0.67334964E+01    0.18581374E-02    0.80846439E-02   -0.85975908E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.563

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.11940   0.04305  -0.16628   0.05072   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     110
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.331250E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.143999E+01  0.707107E+00  0.150160E-13  0.101823E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67421579E+01   -0.67334960E+01    0.16889806E-02    0.58259328E-02   -0.61734960E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.600

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08020   0.03534  -0.11940   0.04305   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     111
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.332578E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.144576E+01  0.707107E+00 -0.120525E-13  0.102231E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67422411E+01   -0.67334956E+01    0.15590869E-02    0.39259643E-02   -0.41468561E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.092

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04874   0.02760  -0.08020   0.03534   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     112
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.333903E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.145152E+01  0.707107E+00  0.833398E-14  0.102638E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67423244E+01   -0.67334956E+01    0.14616643E-02    0.23935375E-02   -0.25198128E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.962

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02503   0.01982  -0.04874   0.02760   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     113
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.335228E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.145728E+01  0.707107E+00 -0.448868E-14  0.103045E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67424078E+01   -0.67334957E+01    0.13918185E-02    0.12350562E-02   -0.12939721E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.151

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00910   0.01203  -0.02503   0.01982   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     114
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.336553E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.146304E+01  0.707107E+00 -0.356014E-14  0.103452E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67424914E+01   -0.67334959E+01    0.13461679E-02    0.45499813E-03   -0.47048531E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.622

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00097   0.00423  -0.00910   0.01203   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     115
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.337877E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.146879E+01  0.707107E+00  0.654397E-15  0.103859E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67425750E+01   -0.67334961E+01    0.13225433E-02    0.56229857E-04   -0.50104961E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.347

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00064  -0.00358  -0.00097   0.00423   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     116
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.339199E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.147454E+01  0.707107E+00  0.114965E-13  0.104266E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426587E+01   -0.67334963E+01    0.13198344E-02    0.40204824E-04   -0.33220399E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.316

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00812  -0.01138  -0.00064  -0.00358   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     117
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.340514E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148026E+01  0.707107E+00  0.153024E-14  0.104670E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67427426E+01   -0.67334980E+01    0.13389330E-02    0.40706362E-03   -0.41987627E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.538

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02340  -0.01917  -0.00812  -0.01138   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     118
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.341831E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148599E+01  0.707107E+00 -0.138460E-13  0.105075E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428256E+01   -0.67334984E+01    0.13796866E-02    0.11555656E-02   -0.12097577E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.011

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04646  -0.02695  -0.02340  -0.01917   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     119
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.343140E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.149168E+01  0.707107E+00  0.276436E-13  0.105478E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429086E+01   -0.67334981E+01    0.14429649E-02    0.22831810E-02   -0.24021932E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.745

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.07729  -0.03470  -0.04646  -0.02695   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     120
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.344441E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.149733E+01  0.707107E+00 -0.143879E-13  0.105877E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429910E+01   -0.67334977E+01    0.15328645E-02    0.37858061E-02   -0.39961396E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.788

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.11585  -0.04243  -0.07729  -0.03470   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     121
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.345726E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150292E+01  0.707107E+00  0.116914E-13  0.106272E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67430730E+01   -0.67334975E+01    0.16538591E-02    0.56574921E-02   -0.59901149E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.192

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.16212  -0.05010  -0.11585  -0.04243   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     122
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.346992E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150843E+01  0.707107E+00  0.285462E-14  0.106662E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431541E+01   -0.67334974E+01    0.18122028E-02    0.78900150E-02   -0.83821243E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.030

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.21603  -0.05772  -0.16212  -0.05010   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     123
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.348231E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151381E+01  0.707107E+00  0.861695E-14  0.107043E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432336E+01   -0.67334975E+01    0.20164312E-02    0.10472266E-01   -0.11169557E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.400

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.27752  -0.06527  -0.21603  -0.05772   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     124
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.349432E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151904E+01  0.707107E+00 -0.101986E-13  0.107412E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433107E+01   -0.67334975E+01    0.22780960E-02    0.13389395E-01   -0.14349044E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.436

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.34651  -0.07272  -0.27752  -0.06527   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     125
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.350575E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152401E+01  0.707107E+00 -0.819346E-14  0.107764E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433843E+01   -0.67334997E+01    0.26147421E-02    0.16621622E-01   -0.17916269E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     30.343

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.42290  -0.08005  -0.34651  -0.07272   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     126
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.351651E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152870E+01  0.707107E+00 -0.314170E-14  0.108095E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434509E+01   -0.67335017E+01    0.30481170E-02    0.20141948E-01   -0.21865678E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     35.372

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.50654  -0.08723  -0.42290  -0.08005   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     127
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.352632E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153297E+01  0.707107E+00  0.232225E-13  0.108397E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435087E+01   -0.67335020E+01    0.36052008E-02    0.23914812E-01   -0.26190116E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     41.836

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.59725  -0.09420  -0.50654  -0.08723   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     128
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.353485E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153669E+01  0.707107E+00  0.000000E+00  0.108660E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435564E+01   -0.67335020E+01    0.43249841E-02    0.27892652E-01   -0.30880389E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     50.189

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.69481  -0.10092  -0.59725  -0.09420   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     129
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354166E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153966E+01  0.707107E+00  0.129292E-13  0.108870E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435917E+01   -0.67335032E+01    0.52602653E-02    0.32011525E-01   -0.35924610E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     61.042

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.79891  -0.10729  -0.69481  -0.10092   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     130
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354613E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154162E+01  0.707107E+00  0.000000E+00  0.109009E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67436080E+01   -0.67335038E+01    0.64822137E-02    0.36185564E-01   -0.41307332E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     75.223

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.90918  -0.11323  -0.79891  -0.10729   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     131
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354747E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154222E+01  0.707107E+00  0.460815E-14  0.109052E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435995E+01   -0.67335042E+01    0.80870989E-02    0.40299475E-01   -0.47008367E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     93.846

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.02508  -0.11858  -0.90918  -0.11323   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     132
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354457E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154099E+01  0.707107E+00 -0.134491E-13  0.108965E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435618E+01   -0.67335087E+01    0.10203911E-01    0.44199148E-01   -0.53001194E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    118.411

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.14596  -0.12316  -1.02508  -0.11858   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     133
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.353604E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153732E+01  0.707107E+00  0.411101E-14  0.108705E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434763E+01   -0.67335089E+01    0.13003145E-01    0.47680590E-01   -0.59250828E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    150.894

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.27090  -0.12673  -1.14596  -0.12316   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     134
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.351999E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153039E+01  0.707107E+00  0.198614E-13  0.108215E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433359E+01   -0.67335112E+01    0.16705090E-01    0.50478536E-01   -0.65710997E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    193.853

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.39873  -0.12894  -1.27090  -0.12673   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     135
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.349412E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151921E+01  0.707107E+00  0.000000E+00  0.107424E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431216E+01   -0.67335107E+01    0.21583653E-01    0.52258236E-01   -0.72320508E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    250.466

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.52789  -0.12938  -1.39873  -0.12894   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     136
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.345565E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150257E+01  0.707107E+00  0.000000E+00  0.106247E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428255E+01   -0.67335136E+01    0.27957914E-01    0.52618061E-01   -0.78998727E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    324.436

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.65635  -0.12752  -1.52789  -0.12938   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     137
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.340172E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.147922E+01  0.707107E+00  0.111530E-13  0.104597E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67424337E+01   -0.67335152E+01    0.36157886E-01    0.51116573E-01   -0.85640335E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    419.592

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.78147  -0.12273  -1.65635  -0.12752   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     138
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.332979E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.144807E+01  0.707107E+00 -0.595308E-14  0.102394E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419514E+01   -0.67335180E+01    0.46443553E-01    0.47344993E-01   -0.92109918E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    538.952

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.89999  -0.11431  -1.78147  -0.12273   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     139
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323888E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140868E+01  0.707107E+00 -0.305834E-13  0.996089E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413999E+01   -0.67335200E+01    0.58857469E-01    0.41068771E-01   -0.98237774E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    683.008

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.00794  -0.10160  -1.89999  -0.11431   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     140
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.313132E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.136205E+01  0.707107E+00  0.192029E-14  0.963116E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67408306E+01   -0.67335223E+01    0.73010656E-01    0.32444832E-01   -0.10381933E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    847.248

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.10083  -0.08417  -2.00794  -0.10160   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     141
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.301324E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.131084E+01  0.707107E+00  0.859453E-14  0.926903E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67403074E+01   -0.67335277E+01    0.87858914E-01    0.22266667E-01   -0.10862173E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1019.554

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17392  -0.06203  -2.10083  -0.08417   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     142
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.289666E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.126025E+01  0.707107E+00  0.221920E-13  0.891128E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67398738E+01   -0.67335278E+01    0.10161805E+00    0.12092788E-01   -0.11240112E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1179.221

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22287  -0.03587  -2.17392  -0.06203   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     143
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.279650E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.121675E+01  0.707107E+00 -0.184508E-13  0.860370E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67395534E+01   -0.67335358E+01    0.11200584E+00    0.40444068E-02   -0.11493196E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1299.766

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.24438  -0.00715  -2.22287  -0.03587   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     144
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.272757E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.118677E+01  0.707107E+00  0.480718E-14  0.839172E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67393135E+01   -0.67335410E+01    0.11689937E+00    0.16089964E-03   -0.11604426E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1356.553

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23691   0.02210  -2.24438  -0.00715   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     145
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.269805E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.117388E+01  0.707107E+00  0.191562E-14  0.830057E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67391253E+01   -0.67335413E+01    0.11518162E+00    0.15345215E-02   -0.11565801E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1336.619

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.20100   0.04973  -2.23691   0.02210   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     146
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.270668E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.117754E+01  0.707107E+00 -0.367473E-14  0.832645E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67390051E+01   -0.67335430E+01    0.10725143E+00    0.77719564E-02   -0.11380130E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1244.594

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.13916   0.07396  -2.20100   0.04973   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     147
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.274460E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.119391E+01  0.707107E+00  0.243529E-13  0.844219E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67389821E+01   -0.67335380E+01    0.94838748E-01    0.17192952E-01   -0.11060382E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1100.551

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.05532   0.09372  -2.13916   0.07396   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     148
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.279927E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.121755E+01  0.707107E+00 -0.142632E-13  0.860935E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67390876E+01   -0.67335392E+01    0.80256938E-01    0.27611132E-01   -0.10626886E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    931.337

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.95411   0.10870  -2.05532   0.09372   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     149
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.285989E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.124378E+01  0.707107E+00  0.148417E-13  0.879483E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67393040E+01   -0.67335411E+01    0.65590986E-01    0.37141477E-01   -0.10103568E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    761.147

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.84018   0.11914  -1.95411   0.10870   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     150
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.291830E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.126906E+01  0.707107E+00  0.289126E-15  0.897360E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67395907E+01   -0.67335438E+01    0.52246482E-01    0.44618758E-01   -0.95145372E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    606.292

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.71780   0.12562  -1.84018   0.11914   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     151
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.297106E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.129190E+01  0.707107E+00  0.669754E-14  0.913514E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67399009E+01   -0.67335431E+01    0.40906625E-01    0.49602891E-01   -0.88817671E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    474.699

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.59057   0.12883  -1.71780   0.12562   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     152
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.301623E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.131146E+01  0.707107E+00 -0.156950E-13  0.927342E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67401971E+01   -0.67335411E+01    0.31711092E-01    0.52168142E-01   -0.82239574E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    367.990

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.46144   0.12944  -1.59057   0.12883   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     153
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.305449E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.132803E+01  0.707107E+00  0.221769E-13  0.939060E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67404647E+01   -0.67335391E+01    0.24483527E-01    0.52660717E-01   -0.75562873E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.118

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.33271   0.12802  -1.46144   0.12944   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     154
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.308668E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.134198E+01  0.707107E+00 -0.472967E-15  0.948920E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67406962E+01   -0.67335362E+01    0.18915010E-01    0.51518960E-01   -0.68906960E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    219.498

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.20616   0.12507  -1.33271   0.12802   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     155
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.311396E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.135380E+01  0.707107E+00 -0.904440E-14  0.957282E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67408930E+01   -0.67335333E+01    0.14675264E-01    0.49169797E-01   -0.62363859E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    170.298

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.08315   0.12095  -1.20616   0.12507   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     156
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.313742E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.136397E+01  0.707107E+00 -0.125432E-13  0.964472E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67410610E+01   -0.67335316E+01    0.11466250E-01    0.45982447E-01   -0.56003652E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    133.059

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.96470   0.11595  -1.08315   0.12095   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     157
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.315800E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.137290E+01  0.707107E+00 -0.957906E-15  0.970783E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67412042E+01   -0.67335293E+01    0.90411673E-02    0.42255767E-01   -0.49879385E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    104.918

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.85160   0.11027  -0.96470   0.11595   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     158
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.317655E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.138094E+01  0.707107E+00  0.121179E-13  0.976475E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413306E+01   -0.67335283E+01    0.72057917E-02    0.38222465E-01   -0.44031142E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     83.619

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.74441   0.10410  -0.85160   0.11027   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     159
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.319341E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.138826E+01  0.707107E+00 -0.196723E-13  0.981647E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414431E+01   -0.67335279E+01    0.58117515E-02    0.34059586E-01   -0.38489256E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     67.442

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.64360   0.09753  -0.74441   0.10410   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     160
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.320930E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.139516E+01  0.707107E+00  0.569870E-15  0.986525E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415457E+01   -0.67335268E+01    0.47477770E-02    0.29900065E-01   -0.33276760E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     55.095

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.54949   0.09067  -0.64360   0.09753   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     161
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.322431E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140167E+01  0.707107E+00 -0.363711E-14  0.991133E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67416398E+01   -0.67335248E+01    0.39311314E-02    0.25843055E-01   -0.28411230E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     45.619

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.46236   0.08359  -0.54949   0.09067   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     162
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323872E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140793E+01  0.707107E+00 -0.525911E-14  0.995558E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67417299E+01   -0.67335241E+01    0.33008478E-02    0.21962296E-01   -0.23906152E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.305

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.38240   0.07633  -0.46236   0.08359   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     163
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325272E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141401E+01  0.707107E+00  0.000000E+00  0.999858E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418181E+01   -0.67335251E+01    0.28118642E-02    0.18312739E-01   -0.19771933E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.630

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.30977   0.06893  -0.38240   0.07633   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     164
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.326642E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141997E+01  0.707107E+00 -0.702463E-14  0.100407E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419037E+01   -0.67335242E+01    0.24288779E-02    0.14935314E-01   -0.16016643E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.186

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24459   0.06143  -0.30977   0.06893   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     165
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.327999E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.142586E+01  0.707107E+00 -0.223980E-14  0.100824E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419896E+01   -0.67335231E+01    0.21278512E-02    0.11860197E-01   -0.12646603E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.693

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18696   0.05384  -0.24459   0.06143   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     166
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.329340E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.143169E+01  0.707107E+00  0.290951E-14  0.101236E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67420740E+01   -0.67335220E+01    0.18924906E-02    0.91106052E-02   -0.96667770E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.961

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13695   0.04618  -0.18696   0.05384   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     167
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.330672E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.143748E+01  0.707107E+00 -0.970032E-14  0.101645E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67421579E+01   -0.67335214E+01    0.17090082E-02    0.67039519E-02   -0.70810485E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.832

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09462   0.03848  -0.13695   0.04618   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     168
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.331997E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.144324E+01  0.707107E+00  0.105239E-13  0.102052E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67422416E+01   -0.67335211E+01    0.15671903E-02    0.46533006E-02   -0.48924432E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.186

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06002   0.03073  -0.09462   0.03848   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     169
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.333322E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.144900E+01  0.707107E+00  0.311937E-14  0.102460E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67423251E+01   -0.67335209E+01    0.14595055E-02    0.29683878E-02   -0.31032995E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.937

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03318   0.02296  -0.06002   0.03073   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     170
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.334646E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.145475E+01  0.707107E+00 -0.102837E-14  0.102866E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67424086E+01   -0.67335206E+01    0.13804904E-02    0.16563762E-02   -0.17153928E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.020

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01412   0.01516  -0.03318   0.02296   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     171
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.335969E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.146050E+01  0.707107E+00 -0.686501E-14  0.103273E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67424921E+01   -0.67335203E+01    0.13262434E-02    0.72237761E-03   -0.73002550E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.390

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00286   0.00735  -0.01412   0.01516   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     172
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.337292E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.146625E+01  0.707107E+00  0.795864E-14  0.103680E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67425757E+01   -0.67335200E+01    0.12941618E-02    0.16981874E-03   -0.14809186E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.018

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00058  -0.00047  -0.00286   0.00735   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     173
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.338615E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.147200E+01  0.707107E+00  0.423927E-14  0.104086E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426593E+01   -0.67335196E+01    0.12827503E-02    0.68282140E-06    0.29879367E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.886

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00380  -0.00828   0.00058  -0.00047   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     174
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.339937E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.147775E+01  0.707107E+00  0.641765E-14  0.104493E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67427431E+01   -0.67335190E+01    0.12914920E-02    0.21564511E-03   -0.19629990E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.987

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01598  -0.01609  -0.00380  -0.00828   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     175
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.341256E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148348E+01  0.707107E+00  0.138115E-13  0.104898E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428268E+01   -0.67335185E+01    0.13208088E-02    0.81411846E-03   -0.82648558E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.327

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03598  -0.02389  -0.01598  -0.01609   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     176
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.342570E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.148920E+01  0.707107E+00  0.126090E-13  0.105302E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429104E+01   -0.67335178E+01    0.13720952E-02    0.17942132E-02   -0.18601945E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.922

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06376  -0.03167  -0.03598  -0.02389   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     177
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.343878E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.149489E+01  0.707107E+00 -0.202938E-13  0.105704E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429938E+01   -0.67335170E+01    0.14478265E-02    0.31526070E-02   -0.32965812E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.801

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09930  -0.03942  -0.06376  -0.03167   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     178
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.345175E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150053E+01  0.707107E+00  0.000000E+00  0.106103E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67430767E+01   -0.67335162E+01    0.15517479E-02    0.48843128E-02   -0.51343974E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.007

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14258  -0.04713  -0.09930  -0.03942   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     179
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.346457E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.150610E+01  0.707107E+00 -0.988327E-14  0.106497E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431587E+01   -0.67335154E+01    0.16891646E-02    0.69823221E-02   -0.73719298E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.602

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.19354  -0.05479  -0.14258  -0.04713   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     180
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.347716E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151157E+01  0.707107E+00  0.947889E-14  0.106884E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432395E+01   -0.67335144E+01    0.18673756E-02    0.94370888E-02   -0.10006912E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.670

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.25213  -0.06239  -0.19354  -0.05479   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     181
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.348944E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151692E+01  0.707107E+00 -0.743248E-14  0.107262E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433183E+01   -0.67335134E+01    0.20962929E-02    0.12235802E-01   -0.13036407E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.326

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.31828  -0.06991  -0.25213  -0.06239   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     182
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.350130E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152207E+01  0.707107E+00  0.189563E-13  0.107627E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433946E+01   -0.67335143E+01    0.23911140E-02    0.15361372E-01   -0.16456636E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.748

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.39190  -0.07732  -0.31828  -0.06991   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     183
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.351253E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152696E+01  0.707107E+00  0.169009E-13  0.107973E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434646E+01   -0.67335147E+01    0.27705105E-02    0.18790446E-01   -0.20262736E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.150

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.47285  -0.08459  -0.39190  -0.07732   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     184
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.352300E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153152E+01  0.707107E+00 -0.834092E-14  0.108295E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435266E+01   -0.67335130E+01    0.32577469E-02    0.22492296E-01   -0.24448446E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     37.804

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.56099  -0.09169  -0.47285  -0.08459   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     185
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.353236E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153560E+01  0.707107E+00  0.244625E-13  0.108583E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435811E+01   -0.67335122E+01    0.38865923E-02    0.26425756E-01   -0.29005723E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     45.102

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.65612  -0.09856  -0.56099  -0.09169   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     186
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354025E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153904E+01  0.707107E+00 -0.212958E-13  0.108827E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67436251E+01   -0.67335124E+01    0.47025928E-02    0.30535474E-01   -0.33924183E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     54.571

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.75797  -0.10514  -0.65612  -0.09856   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     187
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354614E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154162E+01  0.707107E+00 -0.420747E-15  0.109009E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67436524E+01   -0.67335117E+01    0.57673576E-02    0.34747011E-01   -0.39190351E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     66.927

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.86621  -0.11133  -0.75797  -0.10514   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     188
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354933E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154302E+01  0.707107E+00 -0.133105E-13  0.109108E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67436581E+01   -0.67335107E+01    0.71645029E-02    0.38960140E-01   -0.44786637E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     83.140

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.98038  -0.11702  -0.86621  -0.11133   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     189
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354886E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154284E+01  0.707107E+00 -0.399521E-15  0.109095E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67436350E+01   -0.67335094E+01    0.90067538E-02    0.43040263E-01   -0.50689955E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    104.518

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.09991  -0.12203  -0.98038  -0.11702   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     190
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.354346E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.154052E+01  0.707107E+00  0.201481E-13  0.108931E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435777E+01   -0.67335125E+01    0.11444699E-01    0.46807813E-01   -0.56869856E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    132.809

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.22400  -0.12616  -1.09991  -0.12203   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     191
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.353148E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.153536E+01  0.707107E+00  0.712293E-14  0.108566E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434663E+01   -0.67335116E+01    0.14675943E-01    0.50026337E-01   -0.63286042E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    170.306

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.35163  -0.12910  -1.22400  -0.12616   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     192
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.351078E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.152642E+01  0.707107E+00 -0.229811E-14  0.107934E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432901E+01   -0.67335103E+01    0.18952214E-01    0.52391581E-01   -0.69885096E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    219.930

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.48143  -0.13050  -1.35163  -0.12910   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     193
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.347883E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.151260E+01  0.707107E+00 -0.281196E-14  0.106957E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67430331E+01   -0.67335071E+01    0.24578865E-01    0.53526903E-01   -0.76596329E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.224

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.61160  -0.12985  -1.48143  -0.13050   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     194
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.343261E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.149260E+01  0.707107E+00 -0.140608E-13  0.105543E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426832E+01   -0.67335028E+01    0.31895435E-01    0.52995678E-01   -0.83326749E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    370.129

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.73981  -0.12656  -1.61160  -0.12985   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     195
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.336947E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.146526E+01  0.707107E+00 -0.157169E-13  0.103610E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67422415E+01   -0.67335009E+01    0.41219962E-01    0.50348893E-01   -0.89955487E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    478.335

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.86307  -0.11996  -1.73981  -0.12656   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     196
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.328714E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.142960E+01  0.707107E+00 -0.139337E-13  0.101088E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67417136E+01   -0.67334971E+01    0.52735167E-01    0.45232096E-01   -0.96328616E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    611.962

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.97771  -0.10933  -1.86307  -0.11996   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     197
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.318590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.138572E+01  0.707107E+00  0.135691E-13  0.979853E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67411405E+01   -0.67334965E+01    0.66299280E-01    0.37571423E-01   -0.10225624E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    769.367

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.07942  -0.09409  -1.97771  -0.10933   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     198
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.307000E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.133547E+01  0.707107E+00 -0.164763E-14  0.944317E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67405784E+01   -0.67334953E+01    0.81204958E-01    0.27825053E-01   -0.10751501E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    942.339

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.16345  -0.07398  -2.07942  -0.09409   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     199
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.294900E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.128297E+01  0.707107E+00  0.107362E-13  0.907198E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67400919E+01   -0.67334930E+01    0.95992602E-01    0.17202971E-01   -0.11185989E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1113.941

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22512  -0.04935  -2.16345  -0.07398   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     200
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.283747E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.123455E+01  0.707107E+00 -0.211346E-13  0.872960E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67397161E+01   -0.67334885E+01    0.10851141E+00    0.76556926E-02   -0.11504828E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1259.215

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.26045  -0.02131  -2.22512  -0.04935   0.00015

           RANDOM_SEED =            789202               12                0

