                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   23 steps

  >Const_coord
   cc> R    0.70000   0.70000 -0.335629E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.291806E+01  0.707107E+00  0.000000E+00  0.206338E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67547747E+01   -0.67244417E+01    0.10745523E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    124.696

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

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.470664E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.204604E+01  0.707107E+00 -0.143506E-13 -0.144677E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432487E+01   -0.67244406E+01    0.13982417E-02    0.19039541E-03   -0.20120367E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.226

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

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.472534E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.205418E+01  0.707107E+00  0.171771E-15 -0.145252E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434103E+01   -0.67244402E+01    0.14299548E-02    0.76098773E-03   -0.80465776E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.594

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

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.474424E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.206239E+01  0.707107E+00  0.346088E-16 -0.145833E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435737E+01   -0.67244393E+01    0.14852720E-02    0.17097014E-02   -0.18098394E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.236

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

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.476341E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.207073E+01  0.707107E+00 -0.146033E-13 -0.146423E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67437418E+01   -0.67244387E+01    0.15653564E-02    0.30331061E-02   -0.32158371E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.165

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09712  -0.03878  -0.06220  -0.03106   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.478287E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.207919E+01  0.707107E+00  0.209158E-13 -0.147021E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67439130E+01   -0.67244380E+01    0.16754979E-02    0.47259628E-02   -0.50213307E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.443

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13973  -0.04645  -0.09712  -0.03878   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.480263E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.208778E+01  0.707107E+00 -0.720738E-14 -0.147629E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67440876E+01   -0.67244374E+01    0.18212374E-02    0.67808999E-02   -0.72245044E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.134

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18998  -0.05407  -0.13973  -0.04645   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.482270E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.209651E+01  0.707107E+00  0.689402E-14 -0.148246E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67442657E+01   -0.67244368E+01    0.20102248E-02    0.91878781E-02   -0.98229551E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.328

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24782  -0.06162  -0.18998  -0.05407   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.484312E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210540E+01  0.707107E+00 -0.150291E-13 -0.148874E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67444474E+01   -0.67244361E+01    0.22528332E-02    0.11933436E-01   -0.12813566E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.143

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.31317  -0.06908  -0.24782  -0.06162   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486396E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211446E+01  0.707107E+00  0.570385E-16 -0.149515E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67446338E+01   -0.67244380E+01    0.25654604E-02    0.14999646E-01   -0.16192337E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     29.771

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.38593  -0.07643  -0.31317  -0.06908   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.488523E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.212372E+01  0.707107E+00 -0.131232E-13 -0.150169E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67448214E+01   -0.67244367E+01    0.29650458E-02    0.18361904E-01   -0.19954107E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     34.408

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.46596  -0.08364  -0.38593  -0.07643   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.490713E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.213325E+01  0.707107E+00  0.147386E-15 -0.150844E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67450164E+01   -0.67244374E+01    0.34775616E-02    0.21988970E-01   -0.24092285E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     40.355

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.55311  -0.09066  -0.46596  -0.08364   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.492972E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.214309E+01  0.707107E+00 -0.209244E-13 -0.151539E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67452138E+01   -0.67244376E+01    0.41410313E-02    0.25837211E-01   -0.28598410E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     48.054

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.64717  -0.09745  -0.55311  -0.09066   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.495316E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.215330E+01  0.707107E+00  0.142983E-13 -0.152261E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67454170E+01   -0.67244372E+01    0.50000316E-02    0.29849141E-01   -0.33461527E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     58.023

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.74786  -0.10392  -0.64717  -0.09745   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.497775E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.216401E+01  0.707107E+00  0.703773E-14 -0.153019E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67456286E+01   -0.67244368E+01    0.61183108E-02    0.33947683E-01   -0.38667450E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     71.000

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.85482  -0.10999  -0.74786  -0.10392   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.250190E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.217537E+01  0.707107E+00  0.130380E-13 -0.153822E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67458508E+01   -0.67244366E+01    0.75817683E-02    0.38029526E-01   -0.44197708E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     87.982

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.96758  -0.11553  -0.85482  -0.10999   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.251588E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.218757E+01  0.707107E+00  0.524551E-15 -0.154685E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67460865E+01   -0.67244366E+01    0.95054684E-02    0.41956672E-01   -0.50028120E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    110.306

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.08554  -0.12038  -0.96758  -0.11553   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.253112E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.220088E+01  0.707107E+00  0.139269E-13 -0.155626E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67463442E+01   -0.67244404E+01    0.12041969E-01    0.45546268E-01   -0.56126894E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    139.740

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.20787  -0.12429  -1.08554  -0.12038   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.254798E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.221563E+01  0.707107E+00  0.213684E-14 -0.156669E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67466228E+01   -0.67244412E+01    0.15389385E-01    0.48559526E-01   -0.62452107E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    178.585

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.33351  -0.12699  -1.20787  -0.12429   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.256691E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.223220E+01  0.707107E+00  0.359362E-14 -0.157840E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67469314E+01   -0.67244397E+01    0.19796782E-01    0.50692604E-01   -0.68948429E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    229.731

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.46106  -0.12809  -1.33351  -0.12699   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.258840E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.225103E+01  0.707107E+00 -0.113762E-14 -0.159172E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67472886E+01   -0.67244425E+01    0.25560410E-01    0.51574845E-01   -0.75543012E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.614

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.58866  -0.12711  -1.46106  -0.12809   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.261282E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.227244E+01  0.707107E+00  0.348496E-14 -0.160686E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67476998E+01   -0.67244420E+01    0.33000305E-01    0.50785940E-01   -0.82140616E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    382.950

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.71395  -0.12346  -1.58866  -0.12711   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.264028E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.229655E+01  0.707107E+00  0.260997E-15 -0.162391E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481800E+01   -0.67244389E+01    0.42400495E-01    0.47908814E-01   -0.88618357E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    492.034

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.83391  -0.11647  -1.71395  -0.12346   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.267016E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.232282E+01  0.707107E+00  0.138217E-13 -0.164249E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67487420E+01   -0.67244386E+01    0.53890761E-01    0.42641084E-01   -0.94821084E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    625.373

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.94489  -0.10549  -1.83391  -0.11647   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.270070E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.234971E+01  0.707107E+00 -0.305153E-14 -0.166149E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67493741E+01   -0.67244397E+01    0.67261376E-01    0.34979663E-01   -0.10055935E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    780.531

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.04263  -0.08999  -1.94489  -0.10549   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.272856E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.237428E+01  0.707107E+00  0.102583E-13 -0.167887E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67500353E+01   -0.67244449E+01    0.81739020E-01    0.25455452E-01   -0.10561301E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    948.536

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.12253  -0.06981  -2.04263  -0.08999   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.274778E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.239131E+01  0.707107E+00  0.132888E-13 -0.169091E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67505969E+01   -0.67244464E+01    0.95836641E-01    0.15316395E-01   -0.10974411E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1112.131

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18011  -0.04536  -2.12253  -0.06981   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.275255E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.239568E+01  0.707107E+00  0.456242E-15 -0.169400E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67508955E+01   -0.67244465E+01    0.10746324E+00    0.64668079E-02   -0.11272134E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1247.051

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21170  -0.01781  -2.18011  -0.04536   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.273756E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.238273E+01  0.707107E+00  0.916523E-15 -0.168484E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67507406E+01   -0.67244473E+01    0.11442281E+00    0.99658696E-03   -0.11435427E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1327.814

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21508   0.01104  -2.21170  -0.01781   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.270107E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.235092E+01  0.707107E+00 -0.247172E-14 -0.166235E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67500343E+01   -0.67244512E+01    0.11519588E+00    0.38343863E-03   -0.11452906E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1336.785

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.19001   0.03909  -2.21508   0.01104   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.264594E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.230274E+01  0.707107E+00  0.203467E-13 -0.162829E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67488367E+01   -0.67244525E+01    0.10960216E+00    0.48019448E-02   -0.11323308E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1271.872

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.13827   0.06440  -2.19001   0.03909   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.257942E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.224458E+01  0.707107E+00 -0.121836E-13 -0.158716E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67473672E+01   -0.67244497E+01    0.98888445E-01    0.13035373E-01   -0.11055780E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1147.546

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.06324   0.08565  -2.13827   0.06440   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.251004E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.218391E+01  0.707107E+00 -0.129276E-14 -0.154426E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67458855E+01   -0.67244474E+01    0.85171700E-01    0.23060605E-01   -0.10667863E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    988.371

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.96929   0.10226  -2.06324   0.08565   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.489009E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.212706E+01  0.707107E+00  0.109266E-13 -0.150406E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67445839E+01   -0.67244507E+01    0.70628674E-01    0.32872060E-01   -0.10182055E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    819.607

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.86101   0.11428  -1.96929   0.10226   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.477769E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.207791E+01  0.707107E+00  0.205148E-13 -0.146930E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435421E+01   -0.67244547E+01    0.56905827E-01    0.41048722E-01   -0.96222472E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    660.361

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.74280   0.12215  -1.86101   0.11428   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.468658E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.203807E+01  0.707107E+00  0.113772E-13 -0.144113E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67427628E+01   -0.67244565E+01    0.44934483E-01    0.46900491E-01   -0.90110267E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    521.440

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.61846   0.12653  -1.74280   0.12215   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.461636E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.200736E+01  0.707107E+00 -0.208402E-13 -0.141942E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67422066E+01   -0.67244564E+01    0.35039938E-01    0.50324680E-01   -0.83681249E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    406.619

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.49115   0.12809  -1.61846   0.12653   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.456460E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.198472E+01  0.707107E+00  0.348093E-14 -0.140341E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418252E+01   -0.67244558E+01    0.27156226E-01    0.51572080E-01   -0.77098691E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.133

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.36338   0.12744  -1.49115   0.12809   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.452852E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.196894E+01  0.707107E+00 -0.579298E-15 -0.139225E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415777E+01   -0.67244547E+01    0.21023230E-01    0.51045516E-01   -0.70492788E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    243.963

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.23713   0.12507  -1.36338   0.12744   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.450466E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195849E+01  0.707107E+00  0.262091E-13 -0.138486E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414256E+01   -0.67244526E+01    0.16322225E-01    0.49171408E-01   -0.63964877E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    189.410

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.11388   0.12141  -1.23713   0.12507   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.449049E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195227E+01  0.707107E+00 -0.709198E-14 -0.138046E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413452E+01   -0.67244505E+01    0.12748055E-01    0.46334959E-01   -0.57592655E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    147.934

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.99480   0.11677  -1.11388   0.12141   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448364E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194924E+01  0.707107E+00  0.279827E-14 -0.137832E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413171E+01   -0.67244492E+01    0.10039476E-01    0.42856337E-01   -0.51435199E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    116.503

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.88072   0.11137  -0.99480   0.11677   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448239E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194867E+01  0.707107E+00  0.118559E-13 -0.137792E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413284E+01   -0.67244488E+01    0.79864311E-02    0.38989171E-01   -0.45537280E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     92.678

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.77233   0.10541  -0.88072   0.11137   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448545E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194997E+01  0.707107E+00 -0.348812E-14 -0.137884E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413691E+01   -0.67244482E+01    0.64261256E-02    0.34928627E-01   -0.39932828E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     74.572

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.67011   0.09902  -0.77233   0.10541   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.449170E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195267E+01  0.707107E+00 -0.325369E-14 -0.138075E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414305E+01   -0.67244467E+01    0.52352317E-02    0.30822355E-01   -0.34647624E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     60.752

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.57445   0.09230  -0.67011   0.09902   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.450043E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195645E+01  0.707107E+00  0.187046E-14 -0.138342E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415096E+01   -0.67244457E+01    0.43216417E-02    0.26781014E-01   -0.29701342E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     50.150

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.48563   0.08533  -0.57445   0.09230   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.451111E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.196108E+01  0.707107E+00  0.837080E-14 -0.138669E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67416041E+01   -0.67244430E+01    0.36135933E-02    0.22887227E-01   -0.25109069E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     41.934

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.40388   0.07816  -0.48563   0.08533   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.452325E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.196635E+01  0.707107E+00  0.266710E-14 -0.139042E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67417142E+01   -0.67244452E+01    0.30645858E-02    0.19201583E-01   -0.20882495E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     35.563

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.32939   0.07083  -0.40388   0.07816   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.453657E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.197213E+01  0.707107E+00 -0.154837E-13 -0.139451E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418291E+01   -0.67244445E+01    0.26373080E-02    0.15771419E-01   -0.17030684E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     30.605

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.26227   0.06339  -0.32939   0.07083   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.455086E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.197834E+01  0.707107E+00  0.135620E-14 -0.139890E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419542E+01   -0.67244442E+01    0.23011207E-02    0.12630473E-01   -0.13560685E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.703

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.20265   0.05585  -0.26227   0.06339   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.456590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.198488E+01  0.707107E+00  0.901961E-15 -0.140352E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67420848E+01   -0.67244438E+01    0.20381644E-02    0.98048636E-02   -0.10478046E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.652

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.15061   0.04824  -0.20265   0.05585   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.458159E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.199169E+01  0.707107E+00  0.384952E-14 -0.140834E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67422207E+01   -0.67244439E+01    0.18328536E-02    0.73142015E-02   -0.77871038E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.269

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.10620   0.04057  -0.15061   0.04824   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.459782E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.199874E+01  0.707107E+00 -0.100329E-13 -0.141332E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67423611E+01   -0.67244442E+01    0.16736248E-02    0.51732089E-02   -0.54912450E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.421

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06949   0.03285  -0.10620   0.04057   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.461452E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.200600E+01  0.707107E+00  0.144650E-13 -0.141846E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67425055E+01   -0.67244445E+01    0.15519487E-02    0.33928941E-02   -0.35930951E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.010

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04051   0.02511  -0.06949   0.03285   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.463161E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.201343E+01  0.707107E+00 -0.827381E-14 -0.142371E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426533E+01   -0.67244448E+01    0.14615717E-02    0.19813979E-02   -0.20946601E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.961

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01929   0.01734  -0.04051   0.02511   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.464906E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.202102E+01  0.707107E+00  0.585105E-14 -0.142907E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428043E+01   -0.67244450E+01    0.13979970E-02    0.94459427E-03   -0.99743005E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.223

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00585   0.00955  -0.01929   0.01734   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.466684E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.202874E+01  0.707107E+00  0.184368E-14 -0.143454E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429584E+01   -0.67244452E+01    0.13581605E-02    0.28651410E-03   -0.30245272E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.761

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00020   0.00175  -0.00585   0.00955   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.468492E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.203660E+01  0.707107E+00 -0.924787E-15 -0.144010E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431154E+01   -0.67244452E+01    0.13401922E-02    0.96289506E-05   -0.10384770E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.552

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00235  -0.00605  -0.00020   0.00175   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.470328E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.204458E+01  0.707107E+00  0.330903E-14 -0.144574E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432752E+01   -0.67244452E+01    0.13432638E-02    0.11502090E-03   -0.12152235E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.588

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01230  -0.01384  -0.00235  -0.00605   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.472191E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.205268E+01  0.707107E+00  0.163359E-13 -0.145147E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434378E+01   -0.67244451E+01    0.13675260E-02    0.60245605E-03   -0.63581482E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.869

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03003  -0.02163  -0.01230  -0.01384   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.474081E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.206090E+01  0.707107E+00  0.426540E-14 -0.145728E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67436031E+01   -0.67244449E+01    0.14141202E-02    0.14703690E-02   -0.15528623E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.410

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05554  -0.02939  -0.03003  -0.02163   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.475997E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.206923E+01  0.707107E+00  0.271713E-14 -0.146317E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67437713E+01   -0.67244446E+01    0.14852645E-02    0.27157567E-02   -0.28718968E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.236

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08881  -0.03713  -0.05554  -0.02939   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.477940E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.207768E+01  0.707107E+00  0.213660E-13 -0.146914E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67439424E+01   -0.67244442E+01    0.15844241E-02    0.43339717E-02   -0.45917456E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.386

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.12979  -0.04483  -0.08881  -0.03713   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.479912E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.208625E+01  0.707107E+00 -0.606207E-14 -0.147520E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67441166E+01   -0.67244438E+01    0.17165804E-02    0.63183949E-02   -0.67107739E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.920

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.17845  -0.05249  -0.12979  -0.04483   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.481912E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.209496E+01  0.707107E+00 -0.898621E-14 -0.148136E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67442940E+01   -0.67244432E+01    0.18886317E-02    0.86599559E-02   -0.92268028E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.917

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.23474  -0.06008  -0.17845  -0.05249   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210380E+01  0.707107E+00  0.184414E-13 -0.148761E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67444748E+01   -0.67244426E+01    0.21099682E-02    0.11346454E-01   -0.12136995E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.485

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.29858  -0.06759  -0.23474  -0.06008   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486017E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211281E+01  0.707107E+00  0.693336E-14 -0.149398E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67446595E+01   -0.67244419E+01    0.23932678E-02    0.14361609E-01   -0.15437700E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.773

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.36988  -0.07501  -0.29858  -0.06759   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.488130E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.212200E+01  0.707107E+00  0.883840E-14 -0.150048E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67448485E+01   -0.67244410E+01    0.27555994E-02    0.17683752E-01   -0.19124244E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     31.977

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.44852  -0.08229  -0.36988  -0.07501   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.490295E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.213143E+01  0.707107E+00  0.216747E-13 -0.150715E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67450430E+01   -0.67244435E+01    0.32230364E-02    0.21284024E-01   -0.23190649E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     37.402

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.53437  -0.08940  -0.44852  -0.08229   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.492522E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.214112E+01  0.707107E+00  0.593188E-14 -0.151400E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67452395E+01   -0.67244420E+01    0.38244137E-02    0.25122751E-01   -0.27629197E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     44.380

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.62722  -0.09630  -0.53437  -0.08940   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.494835E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.215119E+01  0.707107E+00  0.136018E-13 -0.152112E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67454455E+01   -0.67244434E+01    0.46026695E-02    0.29149089E-01   -0.32429963E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     53.411

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.72683  -0.10292  -0.62722  -0.09630   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.497249E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.216171E+01  0.707107E+00 -0.982670E-14 -0.152856E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67456550E+01   -0.67244441E+01    0.56198361E-02    0.33291873E-01   -0.37580092E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     65.215

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.83287  -0.10916  -0.72683  -0.10292   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.499797E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.217282E+01  0.707107E+00  0.325486E-14 -0.153642E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67458732E+01   -0.67244439E+01    0.69509558E-02    0.37456885E-01   -0.43062782E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     80.662

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.94491  -0.11493  -0.83287  -0.10916   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.251260E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.218471E+01  0.707107E+00  0.740516E-14 -0.154482E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67461037E+01   -0.67244433E+01    0.87015915E-02    0.41517770E-01   -0.48856040E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    100.977

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.06241  -0.12006  -0.94491  -0.11493   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.252740E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.219762E+01  0.707107E+00 -0.129236E-13 -0.155396E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67463553E+01   -0.67244470E+01    0.11012808E-01    0.45306074E-01   -0.54930935E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    127.798

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.18461  -0.12434  -1.06241  -0.12006   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.254371E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.221189E+01  0.707107E+00  0.121526E-13 -0.156404E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67466256E+01   -0.67244472E+01    0.14069812E-01    0.48599817E-01   -0.61249264E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    163.272

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.31054  -0.12752  -1.18461  -0.12434   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.256200E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.222789E+01  0.707107E+00 -0.374365E-14 -0.157536E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67469262E+01   -0.67244472E+01    0.18109232E-01    0.51112725E-01   -0.67760495E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    210.148

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.43891  -0.12922  -1.31054  -0.12752   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.258273E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.224604E+01  0.707107E+00 -0.106600E-13 -0.158819E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67472654E+01   -0.67244456E+01    0.23420448E-01    0.52488388E-01   -0.74397854E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    271.781

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.56802  -0.12900  -1.43891  -0.12922   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.260641E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.226681E+01  0.707107E+00 -0.161918E-13 -0.160287E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67476582E+01   -0.67244429E+01    0.30330386E-01    0.52308747E-01   -0.81073560E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    351.967

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.69567  -0.12629  -1.56802  -0.12900   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.263316E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.229029E+01  0.707107E+00 -0.210956E-13 -0.161948E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67481223E+01   -0.67244441E+01    0.39156596E-01    0.50133079E-01   -0.87673452E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    454.391

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.81903  -0.12043  -1.69567  -0.12629   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.266285E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.231637E+01  0.707107E+00  0.156605E-13 -0.163792E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67486636E+01   -0.67244397E+01    0.50108950E-01    0.45589900E-01   -0.94051802E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    581.487

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.93462  -0.11073  -1.81903  -0.12043   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.269393E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.234373E+01  0.707107E+00  0.895428E-14 -0.165726E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67492874E+01   -0.67244403E+01    0.63120532E-01    0.38542150E-01   -0.10002795E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    732.479

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.03827  -0.09658  -1.93462  -0.11073   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.272359E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.236987E+01  0.707107E+00  0.105926E-14 -0.167575E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67499591E+01   -0.67244412E+01    0.77620104E-01    0.29321619E-01   -0.10538755E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    900.738

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.12540  -0.07766  -2.03827  -0.09658   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.274697E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.239054E+01  0.707107E+00 -0.652002E-14 -0.169037E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67505872E+01   -0.67244401E+01    0.92330295E-01    0.18957199E-01   -0.10989214E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1071.442

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.19131  -0.05417  -2.12540  -0.07766   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.275735E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.239983E+01  0.707107E+00  0.322612E-14 -0.169694E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67510077E+01   -0.67244404E+01    0.10526360E+00    0.92233263E-02   -0.11330022E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1221.526

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23192  -0.02705  -2.19131  -0.05417   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.274890E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.239262E+01  0.707107E+00 -0.192462E-13 -0.169184E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67510174E+01   -0.67244381E+01    0.11410672E+00    0.22995607E-02   -0.11539986E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1324.145

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.24442   0.00204  -2.23192  -0.02705   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.271862E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.236625E+01  0.707107E+00  0.258731E-13 -0.167319E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67504749E+01   -0.67244380E+01    0.11697755E+00    0.13077170E-04   -0.11604638E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1357.460

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22792   0.03098  -2.24442   0.00204   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.266762E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.232171E+01  0.707107E+00  0.216968E-14 -0.164170E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67493867E+01   -0.67244405E+01    0.11320726E+00    0.30161451E-02   -0.11519283E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1313.708

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18359   0.05768  -2.22792   0.03098   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.260266E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.226491E+01  0.707107E+00 -0.185349E-13 -0.160153E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67479462E+01   -0.67244393E+01    0.10366063E+00    0.10457503E-01   -0.11290086E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1202.924

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.11446   0.08057  -2.18359   0.05768   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.253211E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.220322E+01  0.707107E+00  0.607904E-14 -0.155791E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67464139E+01   -0.67244365E+01    0.90341797E-01    0.20406397E-01   -0.10932670E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1048.367

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.02476   0.09883  -2.11446   0.08057   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.492802E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.214365E+01  0.707107E+00  0.986742E-16 -0.151579E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67450169E+01   -0.67244373E+01    0.75560170E-01    0.30702903E-01   -0.10468865E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    876.834

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.91917   0.11234  -2.02476   0.09883   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.480776E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.209107E+01  0.707107E+00 -0.115032E-13 -0.147861E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67438770E+01   -0.67244413E+01    0.61210093E-01    0.39666945E-01   -0.99229446E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    710.309

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.80227   0.12147  -1.91917   0.11234   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.470862E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.204772E+01  0.707107E+00 -0.149644E-13 -0.144796E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67430099E+01   -0.67244410E+01    0.48462043E-01    0.46374705E-01   -0.93185141E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    562.375

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.67812   0.12685  -1.80227   0.12147   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.463148E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.201399E+01  0.707107E+00 -0.166962E-14 -0.142410E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67423869E+01   -0.67244394E+01    0.37806122E-01    0.50573824E-01   -0.86765787E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    438.719

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.55011   0.12917  -1.67812   0.12685   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.457411E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.198890E+01  0.707107E+00  0.118606E-13 -0.140636E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419584E+01   -0.67244400E+01    0.29260751E-01    0.52446728E-01   -0.80147179E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    339.555

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.42097   0.12909  -1.55011   0.12917   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.453369E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.197121E+01  0.707107E+00 -0.496732E-14 -0.139386E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67416763E+01   -0.67244404E+01    0.22593139E-01    0.52383262E-01   -0.73470424E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    262.181

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.29285   0.12716  -1.42097   0.12909   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.450649E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195930E+01  0.707107E+00  0.213818E-14 -0.138543E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415002E+01   -0.67244419E+01    0.17478753E-01    0.50825477E-01   -0.66845688E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    202.831

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.16736   0.12381  -1.29285   0.12716   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.449010E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195211E+01  0.707107E+00 -0.156858E-13 -0.138035E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414054E+01   -0.67244436E+01    0.13593182E-01    0.48184364E-01   -0.60357504E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    157.741

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.04576   0.11939  -1.16736   0.12381   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448121E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194820E+01  0.707107E+00 -0.874423E-14 -0.137758E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413636E+01   -0.67244450E+01    0.10653577E-01    0.44806592E-01   -0.54070100E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    123.629

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.92898   0.11417  -1.04576   0.11939   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.447892E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194717E+01  0.707107E+00  0.592442E-14 -0.137686E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413682E+01   -0.67244457E+01    0.84305033E-02    0.40968815E-01   -0.48032069E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     97.831

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.81773   0.10833  -0.92898   0.11417   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448068E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194790E+01  0.707107E+00 -0.764922E-14 -0.137738E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414000E+01   -0.67244463E+01    0.67455634E-02    0.36884730E-01   -0.42280156E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     78.279

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.71256   0.10202  -0.81773   0.10833   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448656E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195044E+01  0.707107E+00  0.290403E-13 -0.137917E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414611E+01   -0.67244469E+01    0.54633989E-02    0.32716234E-01   -0.36842205E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     63.400

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.61386   0.09536  -0.71256   0.10202   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.449458E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195391E+01  0.707107E+00  0.925601E-14 -0.138162E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415347E+01   -0.67244455E+01    0.44827274E-02    0.28584655E-01   -0.31739399E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     52.020

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.52197   0.08843  -0.61386   0.09536   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.450481E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195834E+01  0.707107E+00 -0.455545E-14 -0.138476E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67416249E+01   -0.67244449E+01    0.37284791E-02    0.24580414E-01   -0.26987937E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     43.267

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.43711   0.08129  -0.52197   0.08843   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.451663E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.196347E+01  0.707107E+00 -0.261446E-13 -0.138838E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67417274E+01   -0.67244451E+01    0.31452023E-02    0.20770844E-01   -0.22600274E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     36.498

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.35947   0.07399  -0.43711   0.08129   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.452967E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.196913E+01  0.707107E+00  0.483352E-14 -0.139239E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418396E+01   -0.67244434E+01    0.26893428E-02    0.17206099E-01   -0.18586039E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     31.208

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.28920   0.06655  -0.35947   0.07399   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.454376E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.197525E+01  0.707107E+00 -0.194861E-13 -0.139672E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419627E+01   -0.67244445E+01    0.23336111E-02    0.13922978E-01   -0.14952755E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.080

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.22641   0.05902  -0.28920   0.06655   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.455863E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.198171E+01  0.707107E+00 -0.881919E-14 -0.140128E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67420895E+01   -0.67244438E+01    0.20556736E-02    0.10950388E-01   -0.11706292E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.855

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.17119   0.05141  -0.22641   0.05902   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.457417E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.198846E+01  0.707107E+00 -0.396104E-14 -0.140606E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67422235E+01   -0.67244431E+01    0.18366832E-02    0.83089394E-02   -0.88512352E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.314

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.12361   0.04374  -0.17119   0.05141   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.459028E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.199546E+01  0.707107E+00  0.000000E+00 -0.141101E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67423620E+01   -0.67244425E+01    0.16663593E-02    0.60146396E-02   -0.63911959E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.337

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08373   0.03603  -0.12361   0.04374   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.460688E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.200268E+01  0.707107E+00 -0.608258E-14 -0.141611E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67425050E+01   -0.67244423E+01    0.15353510E-02    0.40794744E-02   -0.43289832E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.817

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05158   0.02827  -0.08373   0.03603   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.462390E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.201008E+01  0.707107E+00 -0.862057E-14 -0.142134E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426517E+01   -0.67244423E+01    0.14367797E-02    0.25123501E-02   -0.26667571E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.673

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02720   0.02049  -0.05158   0.02827   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.464127E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.201763E+01  0.707107E+00 -0.178005E-14 -0.142668E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67428017E+01   -0.67244424E+01    0.13656533E-02    0.13197642E-02   -0.14061428E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.848

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01060   0.01269  -0.02720   0.02049   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.465899E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.202533E+01  0.707107E+00  0.973437E-15 -0.143212E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429548E+01   -0.67244426E+01    0.13184909E-02    0.50628322E-03   -0.54831258E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.300

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00182   0.00488  -0.01060   0.01269   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.467702E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.203317E+01  0.707107E+00 -0.129841E-13 -0.143767E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67431110E+01   -0.67244427E+01    0.12930402E-02    0.74868135E-04   -0.94043909E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.005

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00085  -0.00294  -0.00182   0.00488   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.469534E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.204113E+01  0.707107E+00  0.135860E-13 -0.144330E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432701E+01   -0.67244429E+01    0.12881075E-02    0.27081109E-04   -0.43756258E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.948

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00769  -0.01075  -0.00085  -0.00294   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.471393E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.204921E+01  0.707107E+00  0.648127E-14 -0.144901E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434319E+01   -0.67244429E+01    0.13034712E-02    0.36319317E-03   -0.39753093E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.126

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02234  -0.01856  -0.00769  -0.01075   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.473277E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.205741E+01  0.707107E+00  0.423672E-14 -0.145481E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435965E+01   -0.67244430E+01    0.13398565E-02    0.10822028E-02   -0.11551147E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.548

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04479  -0.02635  -0.02234  -0.01856   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.475188E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.206571E+01  0.707107E+00  0.214422E-13 -0.146068E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67437639E+01   -0.67244431E+01    0.13989873E-02    0.21817679E-02   -0.23159078E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.234

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.07502  -0.03411  -0.04479  -0.02635   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.477125E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.207414E+01  0.707107E+00  0.000000E+00 -0.146664E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67439341E+01   -0.67244431E+01    0.14837179E-02    0.36580455E-02   -0.38789356E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.218

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.11300  -0.04185  -0.07502  -0.03411   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.479089E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.208268E+01  0.707107E+00 -0.144302E-13 -0.147267E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67441073E+01   -0.67244430E+01    0.15982558E-02    0.55054226E-02   -0.58428014E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.547

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.15870  -0.04955  -0.11300  -0.04185   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.481082E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.209134E+01  0.707107E+00 -0.341107E-14 -0.147880E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67442836E+01   -0.67244429E+01    0.17484995E-02    0.77161133E-02   -0.82056166E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     20.290

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.21207  -0.05719  -0.15870  -0.04955   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483106E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210015E+01  0.707107E+00 -0.871981E-14 -0.148503E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67444632E+01   -0.67244428E+01    0.19425265E-02    0.10279580E-01   -0.10964904E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.542

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.27304  -0.06476  -0.21207  -0.05719   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.485165E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210910E+01  0.707107E+00  0.632662E-14 -0.149136E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67446464E+01   -0.67244426E+01    0.21912745E-02    0.13181724E-01   -0.14117463E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     25.429

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.34154  -0.07224  -0.27304  -0.06476   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.487263E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211823E+01  0.707107E+00  0.894717E-14 -0.149782E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67448337E+01   -0.67244423E+01    0.25094942E-02    0.16403755E-01   -0.17659191E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     29.121

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.41747  -0.07961  -0.34154  -0.07224   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.489415E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.212759E+01  0.707107E+00 -0.149369E-13 -0.150444E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67450265E+01   -0.67244450E+01    0.29198136E-02    0.19920640E-01   -0.21584838E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     33.883

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.50069  -0.08683  -0.41747  -0.07961   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.491622E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.213720E+01  0.707107E+00  0.231193E-13 -0.151123E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67452210E+01   -0.67244469E+01    0.34502766E-02    0.23697969E-01   -0.25887629E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     40.039

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.59103  -0.09386  -0.50069  -0.08683   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.493901E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.214713E+01  0.707107E+00  0.390757E-13 -0.151825E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67454197E+01   -0.67244474E+01    0.41357324E-02    0.27690377E-01   -0.30558809E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     47.993

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.68828  -0.10064  -0.59103  -0.09386   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.496271E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.215745E+01  0.707107E+00  0.223746E-13 -0.152555E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67456249E+01   -0.67244474E+01    0.50264343E-02    0.31836904E-01   -0.35587058E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     58.329

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.79215  -0.10710  -0.68828  -0.10064   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.498761E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.216830E+01  0.707107E+00 -0.269493E-13 -0.153322E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67458388E+01   -0.67244473E+01    0.61904910E-02    0.36055510E-01   -0.40957665E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     71.837

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.90227  -0.11314  -0.79215  -0.10710   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.250702E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.217983E+01  0.707107E+00  0.387114E-14 -0.154137E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67460637E+01   -0.67244468E+01    0.77200303E-02    0.40235837E-01   -0.46651399E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     89.587

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.01815  -0.11862  -0.90227  -0.11314   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.252127E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.219227E+01  0.707107E+00  0.558933E-14 -0.155017E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67463074E+01   -0.67244504E+01    0.97390401E-02    0.44229968E-01   -0.52642983E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    113.016

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.13915  -0.12337  -1.01815  -0.11862   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.253686E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.220588E+01  0.707107E+00 -0.131548E-14 -0.155980E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67465668E+01   -0.67244499E+01    0.12412220E-01    0.47841273E-01   -0.58899046E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    144.037

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.26441  -0.12714  -1.13915  -0.12337   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.255420E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.222105E+01  0.707107E+00 -0.332481E-14 -0.157052E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67468487E+01   -0.67244458E+01    0.15954091E-01    0.50812581E-01   -0.65375397E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    185.138

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.39279  -0.12963  -1.26441  -0.12714   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.257381E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.223822E+01  0.707107E+00  0.451352E-14 -0.158266E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67471690E+01   -0.67244442E+01    0.20634501E-01    0.52816396E-01   -0.72013485E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    239.452

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.52281  -0.13041  -1.39279  -0.12963   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.259617E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.225782E+01  0.707107E+00 -0.174188E-13 -0.159652E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67475375E+01   -0.67244442E+01    0.26773705E-01    0.53454486E-01   -0.78735939E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.694

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.65250  -0.12897  -1.52281  -0.13041   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.262181E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.228031E+01  0.707107E+00  0.383868E-14 -0.161242E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67479730E+01   -0.67244478E+01    0.34712747E-01    0.52279059E-01   -0.85441303E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    402.822

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.77932  -0.12467  -1.65250  -0.12897   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.265060E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.230559E+01  0.707107E+00 -0.996761E-14 -0.163030E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67484852E+01   -0.67244526E+01    0.44740518E-01    0.48857421E-01   -0.91998443E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    519.189

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.90007  -0.11683  -1.77932  -0.12467   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.268190E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.233312E+01  0.707107E+00  0.482922E-14 -0.164976E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67490833E+01   -0.67244553E+01    0.56954925E-01    0.42903276E-01   -0.98241856E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    660.930

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.01086  -0.10475  -1.90007  -0.11683   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.271331E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.236077E+01  0.707107E+00  0.201770E-13 -0.166932E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67497489E+01   -0.67244544E+01    0.71052631E-01    0.34489391E-01   -0.10397019E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    824.527

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.10720  -0.08793  -2.01086  -0.10475   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.274074E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.238499E+01  0.707107E+00  0.168495E-13 -0.168644E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67504255E+01   -0.67244537E+01    0.86093131E-01    0.24302658E-01   -0.10895138E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    999.063

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18431  -0.06629  -2.10720  -0.08793   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.275839E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.240065E+01  0.707107E+00 -0.464926E-14 -0.169751E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67509827E+01   -0.67244522E+01    0.10036898E+00    0.13812687E-01   -0.11293831E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1164.727

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23766  -0.04041  -2.18431  -0.06629   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.275956E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.240187E+01  0.707107E+00  0.000000E+00 -0.169838E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67512166E+01   -0.67244475E+01    0.11159360E+00    0.51339462E-02   -0.11569686E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1294.982

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.26370  -0.01167  -2.23766  -0.04041   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.273941E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.238439E+01  0.707107E+00  0.187786E-14 -0.168602E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67509431E+01   -0.67244494E+01    0.11751768E+00    0.42779833E-03   -0.11704326E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1363.728

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.26056   0.01796  -2.26370  -0.01167   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.269706E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.234744E+01  0.707107E+00 -0.875205E-14 -0.165989E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67500809E+01   -0.67244492E+01    0.11678986E+00    0.10135328E-02   -0.11688063E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1355.282

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22846   0.04624  -2.26056   0.01796   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.263648E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.229449E+01  0.707107E+00  0.000000E+00 -0.162245E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67487399E+01   -0.67244467E+01    0.10957815E+00    0.67220981E-02   -0.11522088E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1271.594

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.16968   0.07131  -2.22846   0.04624   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.256638E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.223319E+01  0.707107E+00 -0.537703E-14 -0.157911E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67471918E+01   -0.67244473E+01    0.97493952E-01    0.15981703E-01   -0.11218195E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1131.363

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.08806   0.09194  -2.16968   0.07131   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.499030E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.217089E+01  0.707107E+00  0.120942E-13 -0.153505E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67456881E+01   -0.67244478E+01    0.82871914E-01    0.26568687E-01   -0.10796175E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    961.683

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.98823   0.10772  -2.08806   0.09194   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486011E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211396E+01  0.707107E+00  0.132250E-13 -0.149480E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67444033E+01   -0.67244453E+01    0.67915850E-01    0.36472452E-01   -0.10280018E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    788.126

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.87495   0.11884  -1.98823   0.10772   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.474982E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.206574E+01  0.707107E+00  0.961172E-14 -0.146070E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67434065E+01   -0.67244481E+01    0.54167757E-01    0.44393797E-01   -0.96943066E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    628.587

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.75260   0.12587  -1.87495   0.11884   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.466196E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.202732E+01  0.707107E+00  0.153479E-13 -0.143353E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426732E+01   -0.67244454E+01    0.42412767E-01    0.49796902E-01   -0.90616795E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    492.177

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.62492   0.12949  -1.75260   0.12587   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.459548E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.199825E+01  0.707107E+00 -0.179628E-13 -0.141297E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67421585E+01   -0.67244409E+01    0.32848525E-01    0.52706868E-01   -0.84015200E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    381.189

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.49497   0.13041  -1.62492   0.12949   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.454741E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.197722E+01  0.707107E+00 -0.112126E-13 -0.139811E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418128E+01   -0.67244382E+01    0.25321267E-01    0.53456278E-01   -0.77296166E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.839

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.36515   0.12923  -1.49497   0.13041   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.451456E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.196284E+01  0.707107E+00 -0.345219E-13 -0.138794E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415959E+01   -0.67244399E+01    0.19522186E-01    0.52489536E-01   -0.70584041E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    226.544

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.23732   0.12644  -1.36515   0.12923   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.449337E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195356E+01  0.707107E+00  0.243122E-13 -0.138137E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414657E+01   -0.67244402E+01    0.15110550E-01    0.50247470E-01   -0.63974668E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    175.350

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.11289   0.12243  -1.23732   0.12644   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448154E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194836E+01  0.707107E+00  0.209732E-13 -0.137770E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414034E+01   -0.67244404E+01    0.11775392E-01    0.47114134E-01   -0.57540976E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    136.647

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.99292   0.11751  -1.11289   0.12243   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.447643E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194610E+01  0.707107E+00  0.974945E-14 -0.137610E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67413889E+01   -0.67244414E+01    0.92585567E-02    0.43401492E-01   -0.51338100E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    107.440

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.87822   0.11189  -0.99292   0.11751   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.447675E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194621E+01  0.707107E+00 -0.126528E-13 -0.137618E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414124E+01   -0.67244424E+01    0.73567383E-02    0.39352827E-01   -0.45407646E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     85.371

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.76940   0.10575  -0.87822   0.11189   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448081E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.194795E+01  0.707107E+00  0.167606E-13 -0.137741E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67414595E+01   -0.67244417E+01    0.59146794E-02    0.35153310E-01   -0.39781046E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     68.637

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.66691   0.09922  -0.76940   0.10575   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.448800E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195106E+01  0.707107E+00  0.433811E-14 -0.137960E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67415283E+01   -0.67244406E+01    0.48158966E-02    0.30941936E-01   -0.34482130E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     55.886

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.57111   0.09238  -0.66691   0.09922   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.449745E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.195515E+01  0.707107E+00  0.149922E-13 -0.138250E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67416135E+01   -0.67244401E+01    0.39740196E-02    0.26822260E-01   -0.29529050E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     46.116

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.48228   0.08530  -0.57111   0.09238   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.450866E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.196001E+01  0.707107E+00 -0.180017E-13 -0.138594E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67417118E+01   -0.67244401E+01    0.33253102E-02    0.22871274E-01   -0.24935709E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.588

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.40060   0.07805  -0.48228   0.08530   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.452122E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.196546E+01  0.707107E+00 -0.216642E-14 -0.138979E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67418202E+01   -0.67244378E+01    0.28200488E-02    0.19146196E-01   -0.20712820E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.725

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.32625   0.07065  -0.40060   0.07805   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.453492E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.197141E+01  0.707107E+00  0.299531E-15 -0.139400E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67419409E+01   -0.67244389E+01    0.24267299E-02    0.15688919E-01   -0.16868721E-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>  -0.25936   0.06314  -0.32625   0.07065   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     165
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.454946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.197773E+01  0.707107E+00 -0.809210E-14 -0.139846E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67420649E+01   -0.67244377E+01    0.21198228E-02    0.12532225E-01   -0.13409904E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.599

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.20001   0.05555  -0.25936   0.06314   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     166
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.456476E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.198438E+01  0.707107E+00  0.107805E-14 -0.140317E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67421972E+01   -0.67244368E+01    0.18780653E-02    0.96994674E-02   -0.10341433E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.794

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14829   0.04789  -0.20001   0.05555   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     167
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.458061E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.199126E+01  0.707107E+00  0.193081E-14 -0.140804E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67423337E+01   -0.67244361E+01    0.16895111E-02    0.72087545E-02   -0.76672940E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.606

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.10426   0.04018  -0.14829   0.04789   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     168
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.459703E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.199840E+01  0.707107E+00  0.945940E-14 -0.141308E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67424752E+01   -0.67244358E+01    0.15434795E-02    0.50736521E-02   -0.53905980E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.911

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06796   0.03242  -0.10426   0.04018   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     169
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.461386E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.200571E+01  0.707107E+00 -0.329246E-14 -0.141825E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67426202E+01   -0.67244357E+01    0.14321343E-02    0.33042888E-02   -0.35137528E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.619

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03943   0.02464  -0.06796   0.03242   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     170
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.463106E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.201319E+01  0.707107E+00  0.746636E-14 -0.142354E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67427685E+01   -0.67244356E+01    0.13497448E-02    0.19081377E-02   -0.20385942E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.663

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01869   0.01683  -0.03943   0.02464   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     171
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.464862E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.202082E+01  0.707107E+00  0.713527E-14 -0.142893E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67429200E+01   -0.67244356E+01    0.12921822E-02    0.89057244E-03   -0.96648034E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.995

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00577   0.00901  -0.01869   0.01683   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     172
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.466648E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.202858E+01  0.707107E+00  0.125456E-13 -0.143443E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67430745E+01   -0.67244357E+01    0.12566410E-02    0.25525436E-03   -0.29836010E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.583

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00067   0.00118  -0.00577   0.00901   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     173
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.468464E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.203648E+01  0.707107E+00 -0.154550E-13 -0.144001E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67432319E+01   -0.67244358E+01    0.12414490E-02    0.43962858E-05   -0.34819302E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.406

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00341  -0.00665  -0.00067   0.00118   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     174
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.470306E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.204449E+01  0.707107E+00  0.102127E-14 -0.144567E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67433920E+01   -0.67244359E+01    0.12458953E-02    0.13891494E-03   -0.17610832E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.458

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01397  -0.01447  -0.00341  -0.00665   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     175
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.472176E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.205262E+01  0.707107E+00  0.714891E-14 -0.145142E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67435549E+01   -0.67244359E+01    0.12701861E-02    0.65849422E-03   -0.72215389E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.740

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03235  -0.02229  -0.01397  -0.01447   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     176
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.474071E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.206086E+01  0.707107E+00  0.830140E-14 -0.145725E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67437205E+01   -0.67244360E+01    0.13154637E-02    0.15615645E-02   -0.16725556E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.265

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05854  -0.03009  -0.03235  -0.02229   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     177
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.475992E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.206921E+01  0.707107E+00  0.161513E-14 -0.146315E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67438890E+01   -0.67244361E+01    0.13838906E-02    0.28451960E-02   -0.30265672E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.059

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09251  -0.03786  -0.05854  -0.03009   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     178
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.477940E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.207768E+01  0.707107E+00 -0.665667E-14 -0.146914E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67440603E+01   -0.67244362E+01    0.14788159E-02    0.45048953E-02   -0.47830607E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.161

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13423  -0.04559  -0.09251  -0.03786   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     179
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.479915E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.208627E+01  0.707107E+00 -0.565138E-14 -0.147521E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67442346E+01   -0.67244362E+01    0.16050418E-02    0.65342869E-02   -0.69404712E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.626

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18367  -0.05329  -0.13423  -0.04559   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     180
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.481919E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.209498E+01  0.707107E+00  0.550478E-16 -0.148138E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67444121E+01   -0.67244361E+01    0.17692132E-02    0.89246459E-02   -0.94967173E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     20.531

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24077  -0.06092  -0.18367  -0.05329   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     181
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.483956E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.210384E+01  0.707107E+00 -0.144273E-13 -0.148764E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67445930E+01   -0.67244361E+01    0.19803708E-02    0.11664237E-01   -0.12449092E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.981

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.30547  -0.06847  -0.24077  -0.06092   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     182
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.486030E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.211286E+01  0.707107E+00  0.210872E-13 -0.149402E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67447779E+01   -0.67244360E+01    0.22507304E-02    0.14737390E-01   -0.15794112E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.118

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.37767  -0.07593  -0.30547  -0.06847   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     183
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.488150E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.212209E+01  0.707107E+00 -0.216749E-15 -0.150054E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67449678E+01   -0.67244386E+01    0.25992327E-02    0.18123224E-01   -0.19527317E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     30.163

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.45727  -0.08327  -0.37767  -0.07593   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     184
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.490316E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.213151E+01  0.707107E+00  0.148064E-13 -0.150721E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67451591E+01   -0.67244378E+01    0.30462921E-02    0.21793023E-01   -0.23642955E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     35.351

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.54413  -0.09044  -0.45727  -0.08327   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     185
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.492554E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.214126E+01  0.707107E+00  0.141108E-15 -0.151410E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67453583E+01   -0.67244391E+01    0.36227567E-02    0.25710050E-01   -0.28133649E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     42.040

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.63805  -0.09741  -0.54413  -0.09044   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     186
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.494872E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.215135E+01  0.707107E+00 -0.143422E-13 -0.152123E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67455606E+01   -0.67244399E+01    0.43735465E-02    0.29822791E-01   -0.32989879E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     50.753

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.73880  -0.10410  -0.63805  -0.09741   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     187
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.497290E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.216188E+01  0.707107E+00 -0.714383E-14 -0.152868E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67457696E+01   -0.67244398E+01    0.53526355E-02    0.34062900E-01   -0.38199246E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     62.114

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.84607  -0.11044  -0.73880  -0.10410   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     188
========================================

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.499841E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.217301E+01  0.707107E+00  0.000000E+00 -0.153655E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67459882E+01   -0.67244395E+01    0.66369768E-02    0.38338189E-01   -0.43745576E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     77.018

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.95945  -0.11631  -0.84607  -0.11044   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     189
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.251283E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.218489E+01  0.707107E+00  0.143487E-13 -0.154495E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67462192E+01   -0.67244389E+01    0.83307165E-02    0.42524466E-01   -0.49607646E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     96.673

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.07839  -0.12157  -0.95945  -0.11631   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     190
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.252761E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.219780E+01  0.707107E+00  0.000000E+00 -0.155408E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67464697E+01   -0.67244412E+01    0.10573847E-01    0.46455281E-01   -0.55757463E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    122.704

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.20218  -0.12601  -1.07839  -0.12157   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     191
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.254391E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.221205E+01  0.707107E+00  0.716785E-14 -0.156415E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67467395E+01   -0.67244407E+01    0.13551656E-01    0.49909849E-01   -0.62157948E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    157.259

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.32987  -0.12936  -1.20218  -0.12601   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     192
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.256219E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.222804E+01  0.707107E+00  0.143221E-13 -0.157546E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67470375E+01   -0.67244383E+01    0.17503480E-01    0.52601040E-01   -0.68759867E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    203.118

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.46019  -0.13127  -1.32987  -0.12936   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     193
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.258297E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.224624E+01  0.707107E+00  0.528961E-14 -0.158833E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67473789E+01   -0.67244391E+01    0.22725857E-01    0.54167358E-01   -0.75497888E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    263.721

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.59147  -0.13129  -1.46019  -0.13127   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     194
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.260673E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.226706E+01  0.707107E+00  0.252520E-15 -0.160306E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67477723E+01   -0.67244392E+01    0.29560723E-01    0.54178412E-01   -0.82285682E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    343.036

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.72153  -0.12883  -1.59147  -0.13129   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     195
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.263384E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.229086E+01  0.707107E+00  0.168530E-13 -0.161988E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67482351E+01   -0.67244392E+01    0.38352047E-01    0.52169591E-01   -0.89010306E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    445.054

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.84756  -0.12323  -1.72153  -0.12883   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     196
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.266399E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.231735E+01  0.707107E+00  0.324878E-13 -0.163861E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67487821E+01   -0.67244410E+01    0.49347453E-01    0.47730818E-01   -0.95526575E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    572.650

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.96605  -0.11375  -1.84756  -0.12323   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     197
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.269605E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.234556E+01  0.707107E+00  0.317452E-14 -0.165856E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67494163E+01   -0.67244407E+01    0.62527296E-01    0.40673606E-01   -0.10165308E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    725.595

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.07280  -0.09975  -1.96605  -0.11375   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     198
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.272733E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.237312E+01  0.707107E+00  0.162002E-14 -0.167805E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67501161E+01   -0.67244405E+01    0.77367079E-01    0.31276343E-01   -0.10717266E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    897.802

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.16309  -0.08083  -2.07280  -0.09975   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     199
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.275230E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.239519E+01  0.707107E+00  0.750881E-14 -0.169365E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67507785E+01   -0.67244385E+01    0.92612071E-01    0.20538728E-01   -0.11184120E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1074.712

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23208  -0.05715  -2.16309  -0.08083   0.00015

           RANDOM_SEED =            789202               12                0

========================================
         MD step No.     200
========================================

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.70000   0.70000  0.276477E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.240632E+01  0.707107E+00  0.325948E-14 -0.170152E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67512489E+01   -0.67244406E+01    0.10623777E+00    0.10266142E-01   -0.11540839E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1232.831

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.27546  -0.02960  -2.23208  -0.05715   0.00015

           RANDOM_SEED =            789202               12                0

