                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    0.85000   0.85000 -0.299387E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.520591E+01  0.707107E+00  0.000000E+00  0.368113E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67516454E+01   -0.66316458E+01    0.10743860E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    124.677

  >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   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.293018E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.254758E+01  0.707107E+00 -0.711897E-14  0.180141E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66615672E+01   -0.66316451E+01    0.13986383E-02    0.19039545E-03   -0.20120370E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.230

  >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   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.294154E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.255745E+01  0.707107E+00  0.213934E-13  0.180839E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66618102E+01   -0.66316442E+01    0.14307977E-02    0.76096315E-03   -0.80465131E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.604

  >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   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.295295E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.256738E+01  0.707107E+00  0.121045E-15  0.181541E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66620560E+01   -0.66316439E+01    0.14866089E-02    0.17096232E-02   -0.18098127E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.251

  >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   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.296434E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.257728E+01  0.707107E+00 -0.210628E-15  0.182241E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66623027E+01   -0.66316434E+01    0.15676972E-02    0.30328907E-02   -0.32157681E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.192

  >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   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.297568E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.258714E+01  0.707107E+00 -0.696773E-14  0.182938E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66625494E+01   -0.66316428E+01    0.16790333E-02    0.47254691E-02   -0.50211808E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.484

  >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   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.298695E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.259694E+01  0.707107E+00  0.501342E-15  0.183631E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66627953E+01   -0.66316424E+01    0.18262049E-02    0.67799199E-02   -0.72242153E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.192

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18997  -0.05406  -0.13972  -0.04644   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.299810E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.260664E+01  0.707107E+00  0.909772E-15  0.184317E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66630397E+01   -0.66316420E+01    0.20169665E-02    0.91861133E-02   -0.98224451E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.406

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24781  -0.06161  -0.18997  -0.05406   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.300908E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.261619E+01  0.707107E+00 -0.817007E-16  0.184993E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66632810E+01   -0.66316415E+01    0.22617955E-02    0.11930471E-01   -0.12812724E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.247

  >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   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.301980E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.262552E+01  0.707107E+00  0.704741E-15  0.185652E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66635174E+01   -0.66316431E+01    0.25765807E-02    0.14994909E-01   -0.16191014E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     29.900

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.38589  -0.07642  -0.31315  -0.06907   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.303019E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.263456E+01  0.707107E+00 -0.241026E-15  0.186291E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66637441E+01   -0.66316438E+01    0.29808849E-02    0.18354824E-01   -0.19952122E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     34.592

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.46591  -0.08362  -0.38589  -0.07642   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.304010E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.264318E+01  0.707107E+00  0.455516E-15  0.186901E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66639584E+01   -0.66316427E+01    0.34992212E-02    0.21977899E-01   -0.24089374E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     40.607

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.55303  -0.09064  -0.46591  -0.08362   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.304936E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265125E+01  0.707107E+00  0.753156E-15  0.187472E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66641584E+01   -0.66316427E+01    0.41669440E-02    0.25820952E-01   -0.28594217E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     48.355

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.64706  -0.09741  -0.55303  -0.09064   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.305774E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265856E+01  0.707107E+00 -0.615691E-14  0.187988E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66643378E+01   -0.66316435E+01    0.50314824E-02    0.29826132E-01   -0.33455625E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     58.388

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.74770  -0.10388  -0.64706  -0.09741   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306494E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266484E+01  0.707107E+00  0.706651E-14  0.188433E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66644874E+01   -0.66316435E+01    0.61567139E-02    0.33915962E-01   -0.38659322E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     71.445

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.85460  -0.10993  -0.74770  -0.10388   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307053E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266973E+01  0.707107E+00 -0.559979E-14  0.188778E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66645973E+01   -0.66316435E+01    0.76289166E-02    0.37986647E-01   -0.44186721E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     88.529

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.96730  -0.11546  -0.85460  -0.10993   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307395E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267274E+01  0.707107E+00  0.784371E-14  0.188991E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66646537E+01   -0.66316436E+01    0.95636244E-02    0.41899612E-01   -0.50013497E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    110.981

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.08516  -0.12028  -0.96730  -0.11546   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307446E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267324E+01  0.707107E+00  0.688833E-14  0.189027E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66646426E+01   -0.66316480E+01    0.12113839E-01    0.45471348E-01   -0.56107680E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    140.574

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.20739  -0.12417  -1.08516  -0.12028   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307111E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267040E+01  0.707107E+00  0.319266E-14  0.188826E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66645334E+01   -0.66316490E+01    0.15478103E-01    0.48462450E-01   -0.62427119E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    179.615

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.33289  -0.12684  -1.20739  -0.12417   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306266E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266314E+01  0.707107E+00 -0.908576E-14  0.188312E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66642999E+01   -0.66316481E+01    0.19905845E-01    0.50568609E-01   -0.68916209E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    230.996

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.46026  -0.12790  -1.33289  -0.12684   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.304759E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265016E+01  0.707107E+00  0.154564E-13  0.187394E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66639170E+01   -0.66316518E+01    0.25693177E-01    0.51419164E-01   -0.75501773E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.155

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.58765  -0.12687  -1.46026  -0.12790   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.302424E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.263001E+01  0.707107E+00  0.706312E-14  0.185970E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66633479E+01   -0.66316526E+01    0.33158784E-01    0.50594816E-01   -0.82088186E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    384.789

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.71266  -0.12316  -1.58765  -0.12687   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.299093E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.260122E+01  0.707107E+00 -0.703306E-14  0.183934E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66625713E+01   -0.66316515E+01    0.42583117E-01    0.47681413E-01   -0.88552154E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    494.154

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.83231  -0.11612  -1.71266  -0.12316   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.294649E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.256280E+01  0.707107E+00  0.699480E-14  0.181217E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66615913E+01   -0.66316525E+01    0.54089525E-01    0.42382425E-01   -0.94738151E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    627.679

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.94290  -0.10508  -1.83231  -0.11612   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.289088E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.251468E+01  0.707107E+00  0.000000E+00  0.177815E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66604400E+01   -0.66316550E+01    0.67458915E-01    0.34703887E-01   -0.10045650E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    782.823

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.04020  -0.08952  -1.94290  -0.10508   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.282597E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.245846E+01  0.707107E+00  0.194453E-13  0.173839E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66591946E+01   -0.66316625E+01    0.81907647E-01    0.25187785E-01   -0.10548713E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    950.493

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.11960  -0.06929  -2.04020  -0.08952   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.275677E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.239848E+01  0.707107E+00 -0.513951E-14  0.169598E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66579602E+01   -0.66316664E+01    0.95941422E-01    0.15090629E-01   -0.10959261E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1113.347

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17666  -0.04483  -2.11960  -0.06929   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.269008E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.234061E+01  0.707107E+00 -0.761307E-15  0.165506E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66568336E+01   -0.66316692E+01    0.10747139E+00    0.63163366E-02   -0.11254276E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1247.146

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.20772  -0.01730  -2.17666  -0.04483   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.263380E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.229170E+01  0.707107E+00  0.839833E-15  0.162048E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66558848E+01   -0.66316777E+01    0.11431782E+00    0.94041315E-03   -0.11414881E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1326.595

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21062   0.01150  -2.20772  -0.01730   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.259423E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.225723E+01  0.707107E+00  0.742664E-14  0.159610E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66551434E+01   -0.66316856E+01    0.11498688E+00    0.41535010E-03   -0.11429880E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1334.359

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18515   0.03945  -2.21062   0.01150   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.257395E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.223945E+01  0.707107E+00 -0.127711E-13  0.158353E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66546356E+01   -0.66316896E+01    0.10932142E+00    0.48915002E-02   -0.11298179E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1268.615

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.13310   0.06466  -2.18515   0.03945   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.257096E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.223666E+01  0.707107E+00 -0.159859E-13  0.158155E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66543839E+01   -0.66316940E+01    0.98578677E-01    0.13140804E-01   -0.11029041E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1143.951

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.05787   0.08581  -2.13310   0.06466   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.258076E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.224495E+01  0.707107E+00  0.781354E-16  0.158742E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66543820E+01   -0.66316967E+01    0.84871183E-01    0.23144652E-01   -0.10640050E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    984.883

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.96380   0.10233  -2.05787   0.08581   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.259817E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.225988E+01  0.707107E+00 -0.195591E-13  0.159798E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66545886E+01   -0.66316998E+01    0.70363728E-01    0.32911442E-01   -0.10153680E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    816.532

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.85550   0.11426  -1.96380   0.10233   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.261875E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.227758E+01  0.707107E+00  0.713606E-14  0.161049E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66549310E+01   -0.66317024E+01    0.56689860E-01    0.41035742E-01   -0.95937608E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    657.855

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.73734   0.12207  -1.85550   0.11426   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.263980E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.229571E+01  0.707107E+00  0.166724E-13  0.162331E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66553443E+01   -0.66317063E+01    0.44769273E-01    0.46839064E-01   -0.89827939E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    519.523

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.61310   0.12641  -1.73734   0.12207   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.265965E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.231283E+01  0.707107E+00  0.998709E-14  0.163542E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66557699E+01   -0.66317091E+01    0.34919412E-01    0.50224634E-01   -0.83404242E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    405.220

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.48593   0.12793  -1.61310   0.12641   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.267782E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.232852E+01  0.707107E+00 -0.772877E-14  0.164651E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66561747E+01   -0.66317089E+01    0.27071769E-01    0.51444544E-01   -0.76829034E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.153

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.35834   0.12725  -1.48593   0.12793   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.269423E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.234271E+01  0.707107E+00  0.104727E-13  0.165655E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66565465E+01   -0.66317087E+01    0.20966971E-01    0.50900804E-01   -0.70231902E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    243.310

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.23227   0.12488  -1.35834   0.12725   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.270917E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.235563E+01  0.707107E+00 -0.473037E-14  0.166568E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66568864E+01   -0.66317106E+01    0.16287100E-01    0.49018137E-01   -0.63713707E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    189.003

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.10923   0.12121  -1.23227   0.12488   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.272290E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.236752E+01  0.707107E+00 -0.201028E-13  0.167409E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66571954E+01   -0.66317125E+01    0.12727922E-01    0.46179647E-01   -0.57351793E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    147.701

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.99034   0.11656  -1.10923   0.12121   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.273576E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.237866E+01  0.707107E+00  0.514015E-14  0.168197E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66574777E+01   -0.66317116E+01    0.10029458E-01    0.42703605E-01   -0.51204986E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    116.386

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.87648   0.11116  -0.99034   0.11656   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.274794E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.238922E+01  0.707107E+00  0.630045E-14  0.168943E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66577437E+01   -0.66317133E+01    0.79828216E-02    0.38842096E-01   -0.45317887E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     92.636

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.76830   0.10520  -0.87648   0.11116   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.275974E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.239947E+01  0.707107E+00 -0.337307E-14  0.169668E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66579956E+01   -0.66317125E+01    0.64263752E-02    0.34789142E-01   -0.39724317E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     74.575

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.66629   0.09881  -0.76830   0.10520   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.277117E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.240938E+01  0.707107E+00  0.147639E-13  0.170369E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66582377E+01   -0.66317126E+01    0.52377699E-02    0.30691645E-01   -0.34449994E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     60.781

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.57083   0.09210  -0.66629   0.09881   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.278243E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.241916E+01  0.707107E+00 -0.477729E-14  0.171060E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66584721E+01   -0.66317102E+01    0.43253359E-02    0.26659794E-01   -0.29514553E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     50.193

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.48222   0.08512  -0.57083   0.09210   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.279356E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.242882E+01  0.707107E+00 -0.998397E-14  0.171744E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66587033E+01   -0.66317086E+01    0.36210948E-02    0.22775851E-01   -0.24933061E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     42.021

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.40069   0.07795  -0.48222   0.08512   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.280462E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.243843E+01  0.707107E+00  0.754617E-16  0.172423E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66589340E+01   -0.66317088E+01    0.30749345E-02    0.19101245E-01   -0.20717147E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     35.683

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.32639   0.07063  -0.40069   0.07795   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.281564E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.244801E+01  0.707107E+00  0.488045E-16  0.173101E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66591650E+01   -0.66317103E+01    0.26494036E-02    0.15681907E-01   -0.16875826E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     30.745

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.25948   0.06319  -0.32639   0.07063   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.282668E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.245760E+01  0.707107E+00  0.143079E-13  0.173779E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66593948E+01   -0.66317088E+01    0.23152022E-02    0.12552153E-01   -0.13416120E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.867

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.20005   0.05566  -0.25948   0.06319   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.283777E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.246724E+01  0.707107E+00  0.654525E-14  0.174460E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66596279E+01   -0.66317080E+01    0.20523725E-02    0.97374420E-02   -0.10343542E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.817

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14820   0.04805  -0.20005   0.05566   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284886E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247688E+01  0.707107E+00  0.869384E-14  0.175142E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66598615E+01   -0.66317075E+01    0.18472331E-02    0.72573568E-02   -0.76624286E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.436

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.10398   0.04039  -0.14820   0.04805   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285998E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248655E+01  0.707107E+00 -0.106386E-13  0.175825E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66600965E+01   -0.66317074E+01    0.16881988E-02    0.51265876E-02   -0.53761618E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.591

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06745   0.03268  -0.10398   0.04039   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.287116E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.249627E+01  0.707107E+00  0.247767E-13  0.176513E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66603333E+01   -0.66317075E+01    0.15668019E-02    0.33561163E-02   -0.34873644E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.182

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03864   0.02493  -0.06745   0.03268   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.288240E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.250603E+01  0.707107E+00 -0.553311E-14  0.177203E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66605719E+01   -0.66317077E+01    0.14768550E-02    0.19540651E-02   -0.19980378E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.138

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01759   0.01717  -0.03864   0.02493   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.289368E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.251584E+01  0.707107E+00  0.608415E-14  0.177897E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66608120E+01   -0.66317079E+01    0.14138771E-02    0.92628471E-03   -0.90966481E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.407

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00432   0.00938  -0.01759   0.01717   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.290500E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.252568E+01  0.707107E+00  0.128752E-13  0.178593E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66610538E+01   -0.66317080E+01    0.13748246E-02    0.27677468E-03   -0.22328350E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.954

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00117   0.00159  -0.00432   0.00938   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.291637E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.253557E+01  0.707107E+00  0.113411E-13  0.179292E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66612972E+01   -0.66317081E+01    0.13578648E-02    0.79666234E-05    0.60462466E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.757

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00114  -0.00620   0.00117   0.00159   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.292777E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.254548E+01  0.707107E+00  0.713093E-14  0.179993E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66615421E+01   -0.66317081E+01    0.13622113E-02    0.12089065E-03   -0.58706452E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.808

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01123  -0.01399  -0.00114  -0.00620   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.293919E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.255541E+01  0.707107E+00  0.815203E-15  0.180695E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66617887E+01   -0.66317096E+01    0.13890117E-02    0.61524542E-03   -0.58071861E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.119

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02911  -0.02177  -0.01123  -0.01399   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.295064E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.256536E+01  0.707107E+00 -0.143435E-13  0.181399E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66620363E+01   -0.66317103E+01    0.14385147E-02    0.14892955E-02   -0.15051322E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.693

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05476  -0.02952  -0.02911  -0.02177   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.296204E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.257528E+01  0.707107E+00  0.490104E-14  0.182100E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66622831E+01   -0.66317096E+01    0.15121282E-02    0.27399528E-02   -0.28311315E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.547

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08815  -0.03725  -0.05476  -0.02952   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.297346E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.258521E+01  0.707107E+00  0.318427E-14  0.182802E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66625309E+01   -0.66317085E+01    0.16144430E-02    0.43624164E-02   -0.45575029E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.735

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.12925  -0.04495  -0.08815  -0.03725   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.298479E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.259506E+01  0.707107E+00  0.100535E-13  0.183499E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66627776E+01   -0.66317076E+01    0.17505313E-02    0.63498718E-02   -0.66825598E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     20.314

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.17801  -0.05259  -0.12925  -0.04495   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.299602E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.260483E+01  0.707107E+00 -0.278973E-13  0.184189E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66630232E+01   -0.66317068E+01    0.19274847E-02    0.86929960E-02   -0.92040584E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.367

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.23439  -0.06017  -0.17801  -0.05259   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.300709E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.261446E+01  0.707107E+00 -0.460747E-14  0.184870E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66632662E+01   -0.66317059E+01    0.21549600E-02    0.11379259E-01   -0.12119081E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     25.007

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.29831  -0.06767  -0.23439  -0.06017   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.301793E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.262389E+01  0.707107E+00 -0.625489E-14  0.185537E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66635047E+01   -0.66317070E+01    0.24476877E-02    0.14391953E-01   -0.15423875E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.404

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.36967  -0.07506  -0.29831  -0.06767   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.302846E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.263305E+01  0.707107E+00  0.898713E-14  0.186185E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66637354E+01   -0.66317082E+01    0.28237556E-02    0.17708319E-01   -0.19113610E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.768

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.44836  -0.08232  -0.36967  -0.07506   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.303855E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.264184E+01  0.707107E+00  0.753396E-14  0.186806E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66639552E+01   -0.66317060E+01    0.33035869E-02    0.21298454E-01   -0.23182082E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.336

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.53422  -0.08940  -0.44836  -0.08232   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.304808E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265013E+01  0.707107E+00  0.102437E-13  0.187393E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66641632E+01   -0.66317055E+01    0.39213255E-02    0.25123203E-01   -0.27621372E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     45.505

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.62705  -0.09627  -0.53422  -0.08940   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.305677E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265771E+01  0.707107E+00 -0.829449E-14  0.187928E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66643507E+01   -0.66317065E+01    0.47231228E-02    0.29128521E-01   -0.32421281E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     54.809

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.72660  -0.10284  -0.62705  -0.09627   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306436E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266433E+01  0.707107E+00 -0.120973E-13  0.188396E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66645101E+01   -0.66317059E+01    0.57660117E-02    0.33242728E-01   -0.37568567E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     66.911

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.83254  -0.10904  -0.72660  -0.10284   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307047E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266967E+01  0.707107E+00  0.408005E-15  0.188774E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66646326E+01   -0.66317048E+01    0.71298567E-02    0.37369652E-01   -0.43046004E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     82.738

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.94443  -0.11474  -0.83254  -0.10904   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307457E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267327E+01  0.707107E+00  0.339333E-14  0.189029E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66647054E+01   -0.66317033E+01    0.89220086E-02    0.41380554E-01   -0.48831060E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    103.535

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.06169  -0.11979  -0.94443  -0.11474   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307596E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267453E+01  0.707107E+00 -0.134881E-13  0.189118E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66647174E+01   -0.66317075E+01    0.11285390E-01    0.45104213E-01   -0.54894118E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    130.961

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.18358  -0.12398  -1.06169  -0.11979   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307376E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267269E+01  0.707107E+00  0.669350E-14  0.188987E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66646322E+01   -0.66317019E+01    0.14407109E-01    0.48315782E-01   -0.61196119E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    167.187

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.30909  -0.12704  -1.18358  -0.12398   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306679E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266671E+01  0.707107E+00  0.198019E-13  0.188565E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66644395E+01   -0.66317038E+01    0.18525478E-01    0.50726437E-01   -0.67685461E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    214.978

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.43690  -0.12859  -1.30909  -0.12704   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.305360E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265535E+01  0.707107E+00  0.870879E-15  0.187762E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66640965E+01   -0.66317017E+01    0.23929835E-01    0.51978558E-01   -0.74294075E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    277.693

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.56530  -0.12820  -1.43690  -0.12859   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.303267E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.263729E+01  0.707107E+00 -0.600112E-14  0.186485E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66635748E+01   -0.66316957E+01    0.30943654E-01    0.51656264E-01   -0.80932652E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    359.084

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.69203  -0.12527  -1.56530  -0.12820   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.300170E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.261054E+01  0.707107E+00  0.182445E-13  0.184593E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66628444E+01   -0.66316940E+01    0.39874599E-01    0.49327278E-01   -0.87485334E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    462.723

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.81425  -0.11917  -1.69203  -0.12527   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.296059E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.257500E+01  0.707107E+00  0.946537E-15  0.182080E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66619214E+01   -0.66316911E+01    0.50911005E-01    0.44638908E-01   -0.93804695E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    590.794

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.92844  -0.10921  -1.81425  -0.11917   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.290720E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.252881E+01  0.707107E+00 -0.115662E-13  0.178814E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66607984E+01   -0.66316909E+01    0.63950045E-01    0.37486889E-01   -0.99708739E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    742.105

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.03044  -0.09480  -1.92844  -0.10921   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284386E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247396E+01  0.707107E+00  0.414533E-14  0.174936E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66595586E+01   -0.66316892E+01    0.78375144E-01    0.28247908E-01   -0.10498274E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    909.500

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.11568  -0.07566  -2.03044  -0.09480   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.277454E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.241389E+01  0.707107E+00 -0.252472E-14  0.170688E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66583010E+01   -0.66316848E+01    0.92870217E-01    0.17994415E-01   -0.10938953E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1077.708

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17953  -0.05205  -2.11568  -0.07566   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.270565E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.235414E+01  0.707107E+00 -0.100700E-14  0.166463E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66571278E+01   -0.66316788E+01    0.10544114E+00    0.85168570E-02   -0.11269126E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1223.586

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21804  -0.02495  -2.17953  -0.05205   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.264538E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.230178E+01  0.707107E+00  0.615049E-15  0.162761E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66561189E+01   -0.66316727E+01    0.11381863E+00    0.19569900E-02   -0.11468202E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1320.802

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22853   0.00396  -2.21804  -0.02495   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.260075E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.226293E+01  0.707107E+00  0.277411E-13  0.160013E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66553147E+01   -0.66316670E+01    0.11621291E+00    0.49216308E-04   -0.11522479E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1348.587

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21027   0.03257  -2.22853   0.00396   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.257526E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.224064E+01  0.707107E+00 -0.390525E-13  0.158437E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66547409E+01   -0.66316623E+01    0.11206943E+00    0.33348226E-02   -0.11428043E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1300.504

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.16455   0.05886  -2.21027   0.03257   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.256837E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.223446E+01  0.707107E+00  0.467796E-15  0.158000E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66544217E+01   -0.66316569E+01    0.10233264E+00    0.10890294E-01   -0.11191667E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1187.514

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.09446   0.08131  -2.16455   0.05886   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.257573E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.224064E+01  0.707107E+00  0.279155E-14  0.158437E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66543599E+01   -0.66316548E+01    0.89011301E-01    0.20783202E-01   -0.10829283E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1032.927

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.00423   0.09916  -2.09446   0.08131   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.259196E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.225453E+01  0.707107E+00  0.000000E+00  0.159420E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66545226E+01   -0.66316547E+01    0.74363505E-01    0.30906076E-01   -0.10362720E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    862.947

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.89849   0.11231  -2.00423   0.09916   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.261230E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.227202E+01  0.707107E+00 -0.219137E-13  0.160656E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66548406E+01   -0.66316518E+01    0.60218482E-01    0.39647094E-01   -0.98160278E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    698.802

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.78176   0.12115  -1.89849   0.11231   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.263356E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.229033E+01  0.707107E+00  0.889182E-14  0.161951E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66552447E+01   -0.66316499E+01    0.47691076E-01    0.46137874E-01   -0.92124728E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    553.429

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.65802   0.12632  -1.78176   0.12115   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.265383E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.230781E+01  0.707107E+00  0.216451E-14  0.163187E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66556741E+01   -0.66316510E+01    0.37234827E-01    0.50157177E-01   -0.85726938E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    432.090

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.53061   0.12849  -1.65802   0.12632   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.267255E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.232397E+01  0.707107E+00  0.139226E-13  0.164329E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66560875E+01   -0.66316481E+01    0.28852822E-01    0.51897736E-01   -0.79139389E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    334.821

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.40221   0.12831  -1.53061   0.12849   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.268946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.233858E+01  0.707107E+00  0.000000E+00  0.165362E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66564716E+01   -0.66316487E+01    0.22310395E-01    0.51747372E-01   -0.72500477E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    258.900

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.27491   0.12630  -1.40221   0.12831   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.270482E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.235186E+01  0.707107E+00 -0.383434E-14  0.166302E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66568226E+01   -0.66316509E+01    0.17287606E-01    0.50140526E-01   -0.65918286E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    200.613

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.15031   0.12290  -1.27491   0.12630   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.271889E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.236405E+01  0.707107E+00 -0.904344E-16  0.167163E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66571380E+01   -0.66316496E+01    0.13467298E-01    0.47479480E-01   -0.59475826E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    156.281

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.02963   0.11845  -1.15031   0.12290   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.273203E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.237543E+01  0.707107E+00 -0.359949E-18  0.167968E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66574300E+01   -0.66316505E+01    0.10573499E-01    0.44103238E-01   -0.53236242E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    122.700

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.91380   0.11321  -1.02963   0.11845   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.274442E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.238617E+01  0.707107E+00 -0.325648E-14  0.168728E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66577011E+01   -0.66316513E+01    0.83822750E-02    0.40282314E-01   -0.47247366E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     97.272

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.80352   0.10735  -0.91380   0.11321   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.275634E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.239651E+01  0.707107E+00 -0.933582E-15  0.169459E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66579566E+01   -0.66316505E+01    0.67193579E-02    0.36225816E-01   -0.41545412E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     77.974

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.69932   0.10104  -0.80352   0.10735   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.276786E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.240651E+01  0.707107E+00 -0.108502E-14  0.170166E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66582007E+01   -0.66316496E+01    0.54523159E-02    0.32092280E-01   -0.36157859E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     63.271

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.60161   0.09438  -0.69932   0.10104   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.277918E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.241634E+01  0.707107E+00  0.163447E-13  0.170861E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66584385E+01   -0.66316490E+01    0.44820741E-02    0.28000641E-01   -0.31105640E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     52.012

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.51069   0.08745  -0.60161   0.09438   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.279034E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.242603E+01  0.707107E+00 -0.249565E-14  0.171546E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66586723E+01   -0.66316491E+01    0.37350477E-02    0.24039668E-01   -0.26404779E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     43.343

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.42680   0.08032  -0.51069   0.08745   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.280142E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.243566E+01  0.707107E+00  0.633241E-14  0.172227E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66589033E+01   -0.66316488E+01    0.31566531E-02    0.20275512E-01   -0.22067611E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     36.631

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.35014   0.07302  -0.42680   0.08032   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.281246E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.244525E+01  0.707107E+00 -0.300720E-14  0.172905E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66591324E+01   -0.66316480E+01    0.27066591E-02    0.16757482E-01   -0.18103686E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     31.409

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.28084   0.06559  -0.35014   0.07302   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.282349E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.245483E+01  0.707107E+00 -0.141563E-13  0.173583E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66593625E+01   -0.66316485E+01    0.23554875E-02    0.13522475E-01   -0.14520428E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.334

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.21901   0.05807  -0.28084   0.06559   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.283457E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.246445E+01  0.707107E+00  0.108281E-14  0.174263E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66595946E+01   -0.66316486E+01    0.20795287E-02    0.10598165E-01   -0.11323634E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.132

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.16474   0.05047  -0.21901   0.05807   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284564E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247408E+01  0.707107E+00  0.923778E-14  0.174944E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66598276E+01   -0.66316481E+01    0.18626467E-02    0.80050120E-02   -0.85178536E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.615

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.11811   0.04280  -0.16474   0.05047   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285676E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248375E+01  0.707107E+00  0.974462E-14  0.175627E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66600618E+01   -0.66316476E+01    0.16942022E-02    0.57587803E-02   -0.61066649E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.660

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.07916   0.03509  -0.11811   0.04280   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.286791E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.249344E+01  0.707107E+00  0.201211E-13  0.176313E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66602977E+01   -0.66316477E+01    0.15649788E-02    0.38712635E-02   -0.40928453E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.161

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04794   0.02735  -0.07916   0.03509   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.287913E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.250319E+01  0.707107E+00  0.218315E-13  0.177002E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66605354E+01   -0.66316480E+01    0.14682324E-02    0.23512082E-02   -0.24785255E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.038

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02447   0.01958  -0.04794   0.02735   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.289039E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.251298E+01  0.707107E+00 -0.668271E-15  0.177695E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66607749E+01   -0.66316483E+01    0.13991171E-02    0.12049736E-02   -0.12653005E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.236

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00879   0.01179  -0.02447   0.01958   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.290170E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.252282E+01  0.707107E+00  0.105599E-13  0.178390E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66610161E+01   -0.66316487E+01    0.13542565E-02    0.43699305E-03   -0.45430938E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.715

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00090   0.00399  -0.00879   0.01179   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.291306E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.253269E+01  0.707107E+00 -0.134105E-13  0.179088E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66612590E+01   -0.66316491E+01    0.13315000E-02    0.50085932E-04   -0.46291705E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.451

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00081  -0.00381  -0.00090   0.00399   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.292446E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.254260E+01  0.707107E+00 -0.145447E-13  0.179789E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66615034E+01   -0.66316495E+01    0.13297757E-02    0.45656133E-04   -0.41622514E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.431

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00852  -0.01161  -0.00081  -0.00381   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.293587E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.255252E+01  0.707107E+00  0.195711E-13  0.180491E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66617495E+01   -0.66316512E+01    0.13499025E-02    0.42378827E-03   -0.44033023E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.665

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02402  -0.01940  -0.00852  -0.01161   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.294733E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.256248E+01  0.707107E+00 -0.458761E-14  0.181195E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66619961E+01   -0.66316517E+01    0.13918560E-02    0.11831838E-02   -0.12420831E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.152

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04731  -0.02718  -0.02402  -0.01940   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.295876E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.257242E+01  0.707107E+00 -0.132350E-13  0.181898E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66622434E+01   -0.66316515E+01    0.14566625E-02    0.23212364E-02   -0.24461896E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.904

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.07836  -0.03492  -0.04731  -0.02718   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.297018E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.258235E+01  0.707107E+00 -0.811635E-14  0.182600E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66624911E+01   -0.66316512E+01    0.15483943E-02    0.38337485E-02   -0.40515817E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.968

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.11714  -0.04264  -0.07836  -0.03492   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.298153E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.259223E+01  0.707107E+00 -0.110192E-13  0.183298E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66627385E+01   -0.66316510E+01    0.16716042E-02    0.57146550E-02   -0.60567471E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.398

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.16362  -0.05031  -0.11714  -0.04264   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.299281E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.260204E+01  0.707107E+00 -0.703040E-14  0.183992E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66629851E+01   -0.66316509E+01    0.18326470E-02    0.79555851E-02   -0.84596543E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.267

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.21773  -0.05792  -0.16362  -0.05031   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.300396E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.261174E+01  0.707107E+00 -0.169543E-13  0.184678E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66632298E+01   -0.66316509E+01    0.20401980E-02    0.10545244E-01   -0.11257648E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.675

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.27942  -0.06546  -0.21773  -0.05792   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.301491E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.262126E+01  0.707107E+00 -0.172644E-13  0.185351E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66634708E+01   -0.66316526E+01    0.23075772E-02    0.13468539E-01   -0.14447305E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.778

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.34860  -0.07290  -0.27942  -0.06546   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.302561E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.263057E+01  0.707107E+00 -0.193607E-13  0.186009E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66637057E+01   -0.66316529E+01    0.26493212E-02    0.16704904E-01   -0.18024213E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     30.744

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.42516  -0.08022  -0.34860  -0.07290   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.303589E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.263952E+01  0.707107E+00  0.313201E-13  0.186642E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66639307E+01   -0.66316526E+01    0.30870208E-02    0.20227899E-01   -0.21982736E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     35.823

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.50896  -0.08738  -0.42516  -0.08022   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.304565E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.264802E+01  0.707107E+00 -0.700017E-14  0.187243E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66641425E+01   -0.66316530E+01    0.36519623E-02    0.24001063E-01   -0.26315648E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     42.379

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.59983  -0.09434  -0.50896  -0.08738   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.305470E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265590E+01  0.707107E+00 -0.138466E-13  0.187800E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66643375E+01   -0.66316535E+01    0.43818184E-02    0.27976091E-01   -0.31013623E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     50.849

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.69752  -0.10104  -0.59983  -0.09434   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306275E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266292E+01  0.707107E+00 -0.571802E-14  0.188297E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66645076E+01   -0.66316530E+01    0.53299778E-02    0.32088276E-01   -0.36064610E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     61.851

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.80173  -0.10739  -0.69752  -0.10104   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306948E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266879E+01  0.707107E+00  0.517804E-15  0.188712E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66646462E+01   -0.66316537E+01    0.65688338E-02    0.36250561E-01   -0.41452948E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     76.228

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.91207  -0.11330  -0.80173  -0.10739   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307440E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267310E+01  0.707107E+00  0.213110E-14  0.189017E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66647394E+01   -0.66316535E+01    0.81956594E-02    0.40346207E-01   -0.47158169E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     95.106

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.02803  -0.11861  -0.91207  -0.11330   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307688E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267531E+01  0.707107E+00  0.222981E-13  0.189173E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66647721E+01   -0.66316531E+01    0.10340968E-01    0.44219301E-01   -0.53153392E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    120.001

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.14890  -0.12314  -1.02803  -0.11861   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307609E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267468E+01  0.707107E+00 -0.966321E-14  0.189128E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66647288E+01   -0.66316576E+01    0.13177266E-01    0.47663670E-01   -0.59403160E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    152.915

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.27379  -0.12664  -1.14890  -0.12314   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307095E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267029E+01  0.707107E+00  0.312643E-14  0.188818E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66645755E+01   -0.66316587E+01    0.16927027E-01    0.50411537E-01   -0.65860589E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    196.429

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.40150  -0.12878  -1.27379  -0.12664   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306012E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266098E+01  0.707107E+00 -0.282409E-14  0.188160E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66642876E+01   -0.66316615E+01    0.21865791E-01    0.52125767E-01   -0.72463698E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    253.740

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.53045  -0.12912  -1.40150  -0.12878   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.304197E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.264533E+01  0.707107E+00 -0.117835E-13  0.187053E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66638289E+01   -0.66316624E+01    0.28312597E-01    0.52403413E-01   -0.79130860E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    328.552

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.65858  -0.12713  -1.53045  -0.12912   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.301475E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.262182E+01  0.707107E+00 -0.116052E-13  0.185391E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66631725E+01   -0.66316629E+01    0.36593709E-01    0.50804634E-01   -0.85755563E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    424.650

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.78324  -0.12219  -1.65858  -0.12713   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.297677E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.258900E+01  0.707107E+00  0.675059E-14  0.183070E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66623057E+01   -0.66316671E+01    0.46959556E-01    0.46927933E-01   -0.92201067E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    544.940

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.90112  -0.11359  -1.78324  -0.12219   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.292719E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.254612E+01  0.707107E+00 -0.144070E-13  0.180038E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66612381E+01   -0.66316714E+01    0.59435266E-01    0.40554607E-01   -0.98296361E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    689.713

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.00826  -0.10069  -1.90112  -0.11359   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.286660E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.249367E+01  0.707107E+00  0.123329E-13  0.176329E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66600204E+01   -0.66316759E+01    0.73606595E-01    0.31867347E-01   -0.10383588E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    854.164

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.10014  -0.08307  -2.00826  -0.10069   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.279803E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.243426E+01  0.707107E+00  0.121320E-13  0.172128E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66587438E+01   -0.66316810E+01    0.88400674E-01    0.21691311E-01   -0.10858651E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1025.841

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17207  -0.06078  -2.10014  -0.08307   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.272745E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.237305E+01  0.707107E+00  0.607171E-14  0.167800E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66575211E+01   -0.66316871E+01    0.10200806E+00    0.11610633E-01   -0.11230531E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1183.747

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21972  -0.03453  -2.17207  -0.06078   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.266281E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.231694E+01  0.707107E+00 -0.790443E-14  0.163832E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66564429E+01   -0.66316911E+01    0.11214641E+00    0.37483675E-02   -0.11476927E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1301.397

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23990  -0.00582  -2.21972  -0.03453   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.261184E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.227261E+01  0.707107E+00 -0.177776E-13  0.160698E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66555602E+01   -0.66316933E+01    0.11673545E+00    0.10651096E-03   -0.11581251E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1354.650

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23115   0.02332  -2.23990  -0.00582   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.257964E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.224451E+01  0.707107E+00  0.000000E+00  0.158710E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66549042E+01   -0.66316976E+01    0.11472863E+00    0.17100238E-02   -0.11536001E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1331.362

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.19410   0.05077  -2.23115   0.02332   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.256696E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.223331E+01  0.707107E+00 -0.155161E-13  0.157919E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66544983E+01   -0.66317029E+01    0.10659332E+00    0.81012200E-02   -0.11344457E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1236.957

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.13134   0.07477  -2.19410   0.05077   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.257037E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.223607E+01  0.707107E+00  0.176569E-14  0.158114E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66543518E+01   -0.66317060E+01    0.94089527E-01    0.17570936E-01   -0.11019924E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1091.857

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.04681   0.09429  -2.13134   0.07477   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.258457E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.224819E+01  0.707107E+00  0.234561E-13  0.158971E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66544475E+01   -0.66317076E+01    0.79516046E-01    0.27944423E-01   -0.10582880E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    922.740

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.94514   0.10904  -2.04681   0.09429   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.260416E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.226500E+01  0.707107E+00 -0.326603E-13  0.160160E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66547262E+01   -0.66317104E+01    0.64925499E-01    0.37371043E-01   -0.10057237E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    753.425

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.83098   0.11928  -1.94514   0.10904   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.262556E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.228343E+01  0.707107E+00  0.153848E-13  0.161463E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66551142E+01   -0.66317118E+01    0.51690881E-01    0.44722703E-01   -0.94669801E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    599.844

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.70854   0.12560  -1.83098   0.11928   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.264639E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.230138E+01  0.707107E+00 -0.160559E-14  0.162732E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66555405E+01   -0.66317111E+01    0.40467322E-01    0.49587116E-01   -0.88339031E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    469.601

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.58140   0.12869  -1.70854   0.12560   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.266564E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.231799E+01  0.707107E+00 -0.193849E-13  0.163907E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66559630E+01   -0.66317110E+01    0.31376776E-01    0.52052782E-01   -0.81765135E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    364.110

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.45245   0.12920  -1.58140   0.12869   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.268323E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.233319E+01  0.707107E+00 -0.922991E-14  0.164981E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66563618E+01   -0.66317121E+01    0.24236481E-01    0.52470382E-01   -0.75098171E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.251

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.32399   0.12772  -1.45245   0.12920   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.269911E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.234692E+01  0.707107E+00 -0.113584E-13  0.165952E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66567245E+01   -0.66317130E+01    0.18736651E-01    0.51277112E-01   -0.68456088E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    217.428

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.19777   0.12472  -1.32399   0.12772   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.271368E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.235953E+01  0.707107E+00 -0.179249E-13  0.166844E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66570525E+01   -0.66317115E+01    0.14548678E-01    0.48896180E-01   -0.61929774E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    168.829

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.07512   0.12057  -1.19777   0.12472   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.272706E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.237112E+01  0.707107E+00  0.148508E-13  0.167663E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66573526E+01   -0.66317128E+01    0.11377278E-01    0.45692430E-01   -0.55588453E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    132.027

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.95707   0.11554  -1.07512   0.12057   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.273986E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.238222E+01  0.707107E+00 -0.100740E-13  0.168448E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66576326E+01   -0.66317117E+01    0.89789584E-02    0.41960696E-01   -0.49484546E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    104.196

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.84437   0.10985  -0.95707   0.11554   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.275188E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.239264E+01  0.707107E+00  0.794579E-14  0.169185E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66578918E+01   -0.66317108E+01    0.71625203E-02    0.37930540E-01   -0.43657694E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     83.117

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.73762   0.10366  -0.84437   0.10985   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.276357E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.240278E+01  0.707107E+00 -0.116244E-13  0.169903E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66581411E+01   -0.66317104E+01    0.57818607E-02    0.33776645E-01   -0.38137916E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     67.095

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.63724   0.09709  -0.73762   0.10366   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.277498E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.241269E+01  0.707107E+00 -0.934956E-14  0.170603E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66583795E+01   -0.66317074E+01    0.47272720E-02    0.29630237E-01   -0.32948024E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     54.857

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.54358   0.09023  -0.63724   0.09709   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     161
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.278620E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.242243E+01  0.707107E+00 -0.155780E-13  0.171292E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66586131E+01   -0.66317053E+01    0.39173484E-02    0.25589215E-01   -0.28105437E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     45.459

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.45690   0.08314  -0.54358   0.09023   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     162
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.279731E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.243208E+01  0.707107E+00 -0.693541E-15  0.171974E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66588453E+01   -0.66317053E+01    0.32920693E-02    0.21726509E-01   -0.23623531E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.203

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.37739   0.07588  -0.45690   0.08314   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     163
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.280836E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.244168E+01  0.707107E+00  0.132437E-13  0.172653E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66590768E+01   -0.66317066E+01    0.28067339E-02    0.18096468E-01   -0.19512630E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.571

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.30521   0.06848  -0.37739   0.07588   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     164
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.281938E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.245126E+01  0.707107E+00  0.000000E+00  0.173330E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66593064E+01   -0.66317049E+01    0.24267085E-02    0.14739564E-01   -0.15780744E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.161

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24049   0.06097  -0.30521   0.06848   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     165
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.283045E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.246088E+01  0.707107E+00  0.876633E-14  0.174011E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66595390E+01   -0.66317038E+01    0.21282517E-02    0.11685735E-01   -0.12434143E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.697

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18331   0.05338  -0.24049   0.06097   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     166
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.284151E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.247049E+01  0.707107E+00 -0.119611E-13  0.174690E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66597718E+01   -0.66317032E+01    0.18949675E-02    0.89579382E-02   -0.94777508E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.990

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13375   0.04573  -0.18331   0.05338   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     167
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.285260E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248013E+01  0.707107E+00  0.867138E-14  0.175372E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66600059E+01   -0.66317030E+01    0.17131837E-02    0.65733939E-02   -0.69154157E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.881

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09187   0.03803  -0.13375   0.04573   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     168
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.286374E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.248982E+01  0.707107E+00 -0.159176E-15  0.176057E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66602415E+01   -0.66317030E+01    0.15728304E-02    0.45450096E-02   -0.47501355E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.252

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05772   0.03028  -0.09187   0.03803   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     169
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.287494E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.249955E+01  0.707107E+00 -0.157448E-14  0.176745E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66604787E+01   -0.66317030E+01    0.14664878E-02    0.28824080E-02   -0.29842244E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.018

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03132   0.02251  -0.05772   0.03028   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     170
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.288617E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.250931E+01  0.707107E+00 -0.658484E-15  0.177435E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66607175E+01   -0.66317030E+01    0.13887248E-02    0.15926521E-02   -0.16194356E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.115

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01271   0.01472  -0.03132   0.02251   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     171
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.289746E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.251913E+01  0.707107E+00  0.000000E+00  0.178129E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66609580E+01   -0.66317029E+01    0.13357154E-02    0.68076695E-03   -0.65705090E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.500

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00189   0.00691  -0.01271   0.01472   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     172
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.290879E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.252898E+01  0.707107E+00 -0.577953E-14  0.178826E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66612001E+01   -0.66317027E+01    0.13049306E-02    0.15010104E-03   -0.97944180E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.143

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00111  -0.00090  -0.00189   0.00691   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     173
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.292017E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.253887E+01  0.707107E+00 -0.191234E-14  0.179525E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66614439E+01   -0.66317024E+01    0.12949282E-02    0.25592267E-05    0.57377214E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.027

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00370  -0.00872   0.00111  -0.00090   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     174
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.293158E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.254879E+01  0.707107E+00 -0.154119E-13  0.180227E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66616891E+01   -0.66317021E+01    0.13052500E-02    0.23873346E-03   -0.19125158E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.147

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01632  -0.01652  -0.00370  -0.00872   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     175
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.294301E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.255873E+01  0.707107E+00  0.541101E-14  0.180929E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66619356E+01   -0.66317016E+01    0.13363841E-02    0.85794315E-03   -0.84366043E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.508

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03673  -0.02431  -0.01632  -0.01652   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     176
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.295445E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.256868E+01  0.707107E+00  0.275060E-13  0.181633E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66621832E+01   -0.66317011E+01    0.13898018E-02    0.18581892E-02   -0.18993362E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.128

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06493  -0.03209  -0.03673  -0.02431   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     177
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.296588E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.257862E+01  0.707107E+00 -0.280589E-13  0.182336E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66624313E+01   -0.66317004E+01    0.14680698E-02    0.32360170E-02   -0.33573984E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.036

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.10089  -0.03983  -0.06493  -0.03209   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     178
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.297729E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.258854E+01  0.707107E+00 -0.222256E-14  0.183037E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66626796E+01   -0.66316997E+01    0.15750485E-02    0.49862762E-02   -0.52165568E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.278

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14457  -0.04753  -0.10089  -0.03983   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     179
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.298862E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.259840E+01  0.707107E+00 -0.139603E-13  0.183734E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66629273E+01   -0.66316988E+01    0.17162021E-02    0.71017529E-02   -0.74750477E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.916

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.19593  -0.05519  -0.14457  -0.04753   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     180
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.299986E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.260817E+01  0.707107E+00 -0.124026E-14  0.184425E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66631734E+01   -0.66316978E+01    0.18990455E-02    0.95726370E-02   -0.10130544E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.037

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.25491  -0.06277  -0.19593  -0.05519   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     181
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.301093E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.261780E+01  0.707107E+00  0.409997E-14  0.185106E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66634167E+01   -0.66316966E+01    0.21337774E-02    0.12385774E-01   -0.13180029E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.761

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.32144  -0.07028  -0.25491  -0.06277   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     182
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.302178E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.262724E+01  0.707107E+00 -0.271482E-14  0.185774E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66636557E+01   -0.66316973E+01    0.24358211E-02    0.15523619E-01   -0.16619633E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.266

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.39541  -0.07767  -0.32144  -0.07028   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     183
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.303229E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.263638E+01  0.707107E+00 -0.780201E-14  0.186420E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66638862E+01   -0.66316979E+01    0.28242812E-02    0.18962268E-01   -0.20444370E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.774

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.47671  -0.08493  -0.39541  -0.07767   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     184
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.304237E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.264515E+01  0.707107E+00 -0.114344E-13  0.187041E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66641042E+01   -0.66316959E+01    0.33231732E-02    0.22670225E-01   -0.24647830E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.564

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.56517  -0.09200  -0.47671  -0.08493   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     185
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.305182E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265338E+01  0.707107E+00 -0.441483E-14  0.187623E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66643082E+01   -0.66316949E+01    0.39671503E-02    0.26605305E-01   -0.29221779E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     46.037

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.66059  -0.09885  -0.56517  -0.09200   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     186
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306041E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266088E+01  0.707107E+00  0.196987E-13  0.188152E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66644925E+01   -0.66316946E+01    0.48027414E-02    0.30710785E-01   -0.34155583E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     55.733

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.76271  -0.10539  -0.66059  -0.09885   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     187
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306788E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266739E+01  0.707107E+00  0.000000E+00  0.188613E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66646477E+01   -0.66316930E+01    0.58931809E-02    0.34910497E-01   -0.39435442E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     68.387

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.87117  -0.11153  -0.76271  -0.10539   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     188
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307377E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267254E+01  0.707107E+00 -0.569695E-15  0.188977E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66647657E+01   -0.66316931E+01    0.73242597E-02    0.39101790E-01   -0.45043342E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     84.994

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.98552  -0.11716  -0.87117  -0.11153   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     189
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307755E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267587E+01  0.707107E+00  0.665101E-14  0.189213E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66648304E+01   -0.66316921E+01    0.92110686E-02    0.43147026E-01   -0.50955637E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    106.889

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.10515  -0.12210  -0.98552  -0.11716   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     190
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307847E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267672E+01  0.707107E+00 -0.224934E-13  0.189272E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66648298E+01   -0.66316968E+01    0.11707235E-01    0.46862847E-01   -0.57141142E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    135.856

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.22927  -0.12613  -1.10515  -0.12210   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     191
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.307555E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.267425E+01  0.707107E+00 -0.127338E-13  0.189098E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66647260E+01   -0.66316920E+01    0.15013638E-01    0.50008380E-01   -0.63558596E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    174.225

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.35682  -0.12896  -1.22927  -0.12613   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     192
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.306754E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.266737E+01  0.707107E+00  0.928131E-14  0.188612E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66645070E+01   -0.66316946E+01    0.19385213E-01    0.52274805E-01   -0.70153343E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    224.955

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.48640  -0.13020  -1.35682  -0.12896   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     193
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.305287E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.265474E+01  0.707107E+00  0.899781E-14  0.187718E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66641281E+01   -0.66316928E+01    0.25129179E-01    0.53281791E-01   -0.76853121E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.610

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.61617  -0.12935  -1.48640  -0.13020   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     194
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.302994E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.263495E+01  0.707107E+00  0.150336E-13  0.186319E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66635602E+01   -0.66316864E+01    0.32583329E-01    0.52592235E-01   -0.83563006E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    378.112

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.74376  -0.12582  -1.61617  -0.12935   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     195
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.299644E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.260601E+01  0.707107E+00  0.000000E+00  0.184273E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66627760E+01   -0.66316830E+01    0.42055884E-01    0.49763567E-01   -0.90159869E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    488.035

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.86614  -0.11893  -1.74376  -0.12582   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     196
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.295230E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.256785E+01  0.707107E+00 -0.184287E-13  0.181574E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66617942E+01   -0.66316761E+01    0.53706255E-01    0.44460463E-01   -0.96487357E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    623.231

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.97959  -0.10797  -1.86614  -0.11893   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     197
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.289572E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.251889E+01  0.707107E+00  0.386959E-14  0.178112E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66606187E+01   -0.66316721E+01    0.67354517E-01    0.36645745E-01   -0.10235338E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    781.612

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.07977  -0.09239  -1.97959  -0.10797   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     198
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.282942E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.246147E+01  0.707107E+00 -0.134840E-13  0.174052E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66593421E+01   -0.66316704E+01    0.82242821E-01    0.26830407E-01   -0.10753324E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    954.382

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.16195  -0.07197  -2.07977  -0.09239   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     199
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.275803E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.239959E+01  0.707107E+00  0.175886E-13  0.169677E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66580699E+01   -0.66316683E+01    0.96859119E-01    0.16280213E-01   -0.11178226E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1123.997

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22149  -0.04711  -2.16195  -0.07197   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     200
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.85000   0.85000 -0.268875E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.233948E+01  0.707107E+00 -0.608799E-15  0.165426E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.66569057E+01   -0.66316626E+01    0.10902537E+00    0.69758124E-02   -0.11486067E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1265.179

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.25454  -0.01898  -2.22149  -0.04711   0.00015

           RANDOM_SEED =            789202               12                0

