                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    0.75000   0.75000 -0.452810E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.393686E+01  0.707107E+00  0.000000E+00  0.278378E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.68364553E+01   -0.67724303E+01    0.10744896E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    124.689

  >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   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.408359E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.432551E-03  0.707107E+00 -0.144199E-13 -0.305860E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710418E+01   -0.67724293E+01    0.13983794E-02    0.19039542E-03   -0.20120368E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.227

  >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   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.259021E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.549268E-03  0.707107E+00 -0.705754E-14 -0.388391E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710422E+01   -0.67724288E+01    0.14302461E-02    0.76097920E-03   -0.80465552E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.597

  >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   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.325831E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.690944E-03  0.707107E+00  0.750537E-14 -0.488571E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710425E+01   -0.67724281E+01    0.14857477E-02    0.17096744E-02   -0.18098302E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.241

  >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   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.428229E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.908085E-03  0.707107E+00  0.703294E-14 -0.642113E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710441E+01   -0.67724276E+01    0.15662159E-02    0.30330299E-02   -0.32158130E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.175

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09712  -0.03877  -0.06220  -0.03106   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.285546E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.121163E-02  0.707107E+00  0.150889E-15 -0.856750E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710456E+01   -0.67724269E+01    0.16768442E-02    0.47257844E-02   -0.50212776E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.459

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13973  -0.04645  -0.09712  -0.03877   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.381016E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.161673E-02  0.707107E+00  0.817422E-14 -0.114320E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710471E+01   -0.67724265E+01    0.18232106E-02    0.67805353E-02   -0.72244001E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.157

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18998  -0.05406  -0.13973  -0.04645   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.252489E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.214325E-02  0.707107E+00 -0.257643E-15 -0.151551E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710487E+01   -0.67724261E+01    0.20129966E-02    0.91872015E-02   -0.98227671E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.360

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24782  -0.06161  -0.18998  -0.05406   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.332179E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.281971E-02  0.707107E+00  0.508245E-15 -0.199383E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710501E+01   -0.67724257E+01    0.22566134E-02    0.11932268E-01   -0.12813249E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.187

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.31316  -0.06908  -0.24782  -0.06161   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.435281E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.369490E-02  0.707107E+00 -0.716688E-14 -0.261269E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710515E+01   -0.67724276E+01    0.25702766E-02    0.14997734E-01   -0.16191827E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     29.827

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.38591  -0.07642  -0.31316  -0.06908   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.282479E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.479628E-02  0.707107E+00  0.774103E-14 -0.339148E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710501E+01   -0.67724268E+01    0.29711544E-02    0.18358980E-01   -0.19953326E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     34.479

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.46594  -0.08363  -0.38591  -0.07642   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.368757E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.626124E-02  0.707107E+00 -0.716115E-14 -0.442736E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710489E+01   -0.67724275E+01    0.34852883E-02    0.21984606E-01   -0.24091133E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     40.445

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.55308  -0.09065  -0.46594  -0.08363   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.479684E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.814475E-02  0.707107E+00 -0.143922E-13 -0.575921E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710437E+01   -0.67724280E+01    0.41504990E-02    0.25830937E-01   -0.28596758E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     48.164

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.64713  -0.09743  -0.55308  -0.09065   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.311487E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.105785E-01  0.707107E+00 -0.143050E-13 -0.748010E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710356E+01   -0.67724279E+01    0.50116625E-02    0.29840361E-01   -0.33459220E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     58.158

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.74780  -0.10391  -0.64713  -0.09743   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.405191E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.137609E-01  0.707107E+00  0.191932E-13 -0.973044E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710247E+01   -0.67724277E+01    0.61326027E-02    0.33935650E-01   -0.38664297E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     71.165

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.85473  -0.10997  -0.74780  -0.10391   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.264082E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.179381E-01  0.707107E+00 -0.130752E-13 -0.126842E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710100E+01   -0.67724276E+01    0.75993099E-02    0.38013322E-01   -0.44193472E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     88.186

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.96747  -0.11550  -0.85473  -0.10997   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.344943E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.234311E-01  0.707107E+00 -0.122604E-15 -0.165683E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709905E+01   -0.67724275E+01    0.95269741E-02    0.41935186E-01   -0.50022513E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    110.555

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.08539  -0.12034  -0.96747  -0.11550   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.451653E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.306804E-01  0.707107E+00 -0.890114E-14 -0.216943E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709689E+01   -0.67724313E+01    0.12068268E-01    0.45518183E-01   -0.56119563E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    140.046

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.20769  -0.12425  -1.08539  -0.12034   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.296222E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.402462E-01  0.707107E+00  0.148229E-13 -0.284584E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709375E+01   -0.67724318E+01    0.15421439E-01    0.48523353E-01   -0.62442620E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    178.957

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.33328  -0.12694  -1.20769  -0.12425   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.388761E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.528212E-01  0.707107E+00  0.947254E-15 -0.373502E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708974E+01   -0.67724303E+01    0.19835822E-01    0.50646735E-01   -0.68936259E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    230.184

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.46076  -0.12802  -1.33328  -0.12694   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.254824E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.692507E-01  0.707107E+00  0.135431E-13 -0.489676E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708585E+01   -0.67724334E+01    0.25607878E-01    0.51517651E-01   -0.75527519E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    297.165

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.58828  -0.12702  -1.46076  -0.12802   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.332513E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.903698E-01  0.707107E+00  0.586607E-14 -0.639011E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708208E+01   -0.67724338E+01    0.33057361E-01    0.50716065E-01   -0.82121025E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    383.612

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.71347  -0.12335  -1.58828  -0.12702   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.430147E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.116915E+00  0.707107E+00  0.109881E-14 -0.826714E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67707990E+01   -0.67724320E+01    0.42466812E-01    0.47825829E-01   -0.88593739E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    492.804

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.83332  -0.11634  -1.71347  -0.12335   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.274100E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.149019E+00  0.707107E+00  0.110643E-13 -0.105372E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708197E+01   -0.67724319E+01    0.53962933E-01    0.42546713E-01   -0.94790367E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    626.210

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.94416  -0.10534  -1.83332  -0.11634   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.341826E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.185861E+00  0.707107E+00  0.617366E-15 -0.131424E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709128E+01   -0.67724356E+01    0.67331604E-01    0.34879176E-01   -0.10052138E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    781.346

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.04174  -0.08982  -1.94416  -0.10534   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.413336E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.224772E+00  0.707107E+00 -0.132654E-13 -0.158938E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710935E+01   -0.67724380E+01    0.81796168E-01    0.25358475E-01   -0.10556669E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    949.199

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.12146  -0.06962  -2.04174  -0.08982   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.480703E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.261436E+00  0.707107E+00 -0.675405E-14 -0.184863E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67713527E+01   -0.67724390E+01    0.95868958E-01    0.15235335E-01   -0.10968857E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1112.506

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17885  -0.04517  -2.12146  -0.06962   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.266555E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.289963E+00  0.707107E+00  0.857253E-15 -0.205035E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67716296E+01   -0.67724409E+01    0.10745946E+00    0.64132912E-02   -0.11265615E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1247.008

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21025  -0.01763  -2.17885  -0.04517   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.280113E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.304722E+00  0.707107E+00  0.967805E-14 -0.215471E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67718154E+01   -0.67724434E+01    0.11437833E+00    0.97680757E-03   -0.11427963E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1327.297

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21347   0.01120  -2.21025  -0.01763   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.277975E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.302390E+00  0.707107E+00  0.618677E-14 -0.213822E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67718231E+01   -0.67724495E+01    0.11511867E+00    0.39422976E-03   -0.11444584E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1335.889

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18826   0.03921  -2.21347   0.01120   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.260607E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.283475E+00  0.707107E+00 -0.867658E-14 -0.200447E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67716501E+01   -0.67724567E+01    0.10950443E+00    0.48322371E-02   -0.11314268E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1270.738

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.13642   0.06449  -2.18826   0.03921   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.463690E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.252162E+00  0.707107E+00  0.173847E-13 -0.178305E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67713744E+01   -0.67724594E+01    0.98782718E-01    0.13070762E-01   -0.11046196E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1146.319

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.06132   0.08571  -2.13642   0.06449   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.394492E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.214504E+00  0.707107E+00  0.696095E-14 -0.151677E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711023E+01   -0.67724590E+01    0.85069187E-01    0.23088546E-01   -0.10657920E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    987.181

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.96733   0.10228  -2.06132   0.08571   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.323701E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.175990E+00  0.707107E+00 -0.157001E-13 -0.124444E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709058E+01   -0.67724583E+01    0.70536817E-01    0.32884379E-01   -0.10171928E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    818.541

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.85905   0.11427  -1.96733   0.10228   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.258086E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.140301E+00  0.707107E+00 -0.138610E-14 -0.992076E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708045E+01   -0.67724608E+01    0.56829702E-01    0.41042466E-01   -0.96120932E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    659.477

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.74086   0.12212  -1.85905   0.11427   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.403482E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.109659E+00  0.707107E+00 -0.130094E-13 -0.775410E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67707774E+01   -0.67724628E+01    0.44876213E-01    0.46876862E-01   -0.90009748E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    520.764

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.61655   0.12649  -1.74086   0.12212   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.311922E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.847687E-01  0.707107E+00 -0.105607E-13 -0.599405E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67707961E+01   -0.67724643E+01    0.34998163E-01    0.50287430E-01   -0.83582736E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    406.134

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.48929   0.12803  -1.61655   0.12649   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.477765E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.649150E-01  0.707107E+00 -0.307737E-13 -0.459019E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708356E+01   -0.67724653E+01    0.27127634E-01    0.51525342E-01   -0.77002889E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.801

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.36159   0.12737  -1.48929   0.12803   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.365504E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.496595E-01  0.707107E+00 -0.302655E-13 -0.351146E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708790E+01   -0.67724651E+01    0.21005129E-01    0.50993058E-01   -0.70400181E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    243.753

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.23541   0.12500  -1.36159   0.12737   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.279514E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.379751E-01  0.707107E+00 -0.994958E-14 -0.268524E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709191E+01   -0.67724650E+01    0.16312162E-01    0.49116464E-01   -0.63875771E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    189.294

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.11223   0.12134  -1.23541   0.12500   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.429123E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.291494E-01  0.707107E+00 -0.380107E-14 -0.206117E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709531E+01   -0.67724652E+01    0.12743454E-01    0.46279930E-01   -0.57507219E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    147.881

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.99322   0.11669  -1.11223   0.12134   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.330607E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.224569E-01  0.707107E+00 -0.687009E-14 -0.158794E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709798E+01   -0.67724647E+01    0.10038126E-01    0.42802795E-01   -0.51353515E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    116.487

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.87922   0.11130  -0.99322   0.11669   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256127E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.173975E-01  0.707107E+00  0.817362E-14 -0.123019E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710001E+01   -0.67724640E+01    0.79867045E-02    0.38938036E-01   -0.45459371E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     92.681

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.77090   0.10534  -0.87922   0.11130   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.398973E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.135496E-01  0.707107E+00  0.469398E-14 -0.958104E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710155E+01   -0.67724632E+01    0.64269615E-02    0.34880377E-01   -0.39858690E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     74.581

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.66875   0.09895  -0.77090   0.10534   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.312428E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.106103E-01  0.707107E+00  0.200993E-13 -0.750264E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710257E+01   -0.67724611E+01    0.52360232E-02    0.30777208E-01   -0.34577245E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     60.761

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.57316   0.09223  -0.66875   0.09895   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.491189E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.834005E-02  0.707107E+00 -0.146092E-13 -0.589731E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710329E+01   -0.67724590E+01    0.43220795E-02    0.26739054E-01   -0.29634708E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     50.155

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.48441   0.08526  -0.57316   0.09223   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.388167E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.659078E-02  0.707107E+00  0.983447E-14 -0.466039E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710392E+01   -0.67724583E+01    0.36169499E-02    0.22848474E-01   -0.25046174E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     41.973

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.40274   0.07809  -0.48441   0.08526   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.308204E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.523304E-02  0.707107E+00 -0.162258E-13 -0.370032E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710447E+01   -0.67724558E+01    0.30674846E-02    0.19167060E-01   -0.20823285E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     35.596

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.32831   0.07076  -0.40274   0.07809   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.488790E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.414910E-02  0.707107E+00  0.426963E-14 -0.293386E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710520E+01   -0.67724563E+01    0.26394252E-02    0.15740106E-01   -0.16975110E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     30.629

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.26127   0.06332  -0.32831   0.07076   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.389418E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.330557E-02  0.707107E+00  0.191585E-13 -0.233739E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710561E+01   -0.67724554E+01    0.23051446E-02    0.12602991E-01   -0.13508714E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.750

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.20172   0.05578  -0.26127   0.06332   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.309645E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.262842E-02  0.707107E+00 -0.176855E-13 -0.185857E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710612E+01   -0.67724544E+01    0.20418534E-02    0.97810753E-02   -0.10429611E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.695

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14974   0.04817  -0.20172   0.05578   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.494684E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.209904E-02  0.707107E+00 -0.603884E-14 -0.148425E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710653E+01   -0.67724535E+01    0.18363745E-02    0.72940020E-02   -0.77421450E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.310

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.10540   0.04050  -0.14974   0.04817   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.398430E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.169062E-02  0.707107E+00 -0.347920E-14 -0.119545E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710692E+01   -0.67724531E+01    0.16770990E-02    0.51565037E-02   -0.54497042E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.462

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06875   0.03279  -0.10540   0.04050   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.324067E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.137508E-02  0.707107E+00 -0.244604E-13 -0.972326E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710728E+01   -0.67724530E+01    0.15554777E-02    0.33795961E-02   -0.35549151E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.050

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03984   0.02504  -0.06875   0.03279   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.267633E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.113562E-02  0.707107E+00 -0.853898E-14 -0.803003E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710762E+01   -0.67724530E+01    0.14652562E-02    0.19714177E-02   -0.20597830E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.003

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01868   0.01727  -0.03984   0.02504   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.452725E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.960028E-03  0.707107E+00  0.189218E-13 -0.678842E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710792E+01   -0.67724532E+01    0.14019682E-02    0.93783823E-03   -0.96579517E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.269

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00530   0.00949  -0.01868   0.01727   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.399569E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.847308E-03  0.707107E+00  0.152837E-14 -0.599137E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710819E+01   -0.67724533E+01    0.13625343E-02    0.28287734E-03   -0.27399486E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.811

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00029   0.00169  -0.00530   0.00949   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.372735E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.790405E-03  0.707107E+00 -0.975028E-14 -0.558901E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710845E+01   -0.67724535E+01    0.13450698E-02    0.89872757E-05    0.14967973E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.609

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00192  -0.00611   0.00029   0.00169   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.371754E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.788325E-03  0.707107E+00  0.124506E-13 -0.557430E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710868E+01   -0.67724536E+01    0.13487564E-02    0.11722498E-03   -0.99194508E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.652

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01192  -0.01390  -0.00192  -0.00611   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.400041E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.848309E-03  0.707107E+00 -0.178395E-14 -0.599845E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710896E+01   -0.67724554E+01    0.13749378E-02    0.60732480E-03   -0.61642155E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.955

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02971  -0.02168  -0.01192  -0.01390   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.452199E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.958912E-03  0.707107E+00  0.100588E-13 -0.678054E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710909E+01   -0.67724558E+01    0.14236247E-02    0.14775789E-02   -0.15362815E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.520

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05528  -0.02944  -0.02971  -0.02168   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.270613E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.114826E-02  0.707107E+00  0.000000E+00 -0.811943E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710924E+01   -0.67724553E+01    0.14959084E-02    0.27249630E-02   -0.28579721E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.359

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08859  -0.03718  -0.05528  -0.02944   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.329877E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.139973E-02  0.707107E+00 -0.495995E-14 -0.989761E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710935E+01   -0.67724545E+01    0.15964838E-02    0.43447597E-02   -0.45803018E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.526

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.12961  -0.04488  -0.08859  -0.03718   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.414401E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.175839E-02  0.707107E+00 -0.982543E-14 -0.124337E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710948E+01   -0.67724538E+01    0.17303593E-02    0.63302667E-02   -0.67016126E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     20.080

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.17832  -0.05253  -0.12961  -0.04488   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.262590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.222899E-02  0.707107E+00 -0.260738E-14 -0.157613E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710961E+01   -0.67724533E+01    0.19045283E-02    0.86723047E-02   -0.92196970E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     22.101

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.23464  -0.06011  -0.17832  -0.05253   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.334483E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.283926E-02  0.707107E+00 -0.393991E-14 -0.200766E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710974E+01   -0.67724526E+01    0.21284709E-02    0.11358534E-01   -0.12131683E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.700

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.29850  -0.06762  -0.23464  -0.06011   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.427795E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.363135E-02  0.707107E+00 -0.207238E-14 -0.256775E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710987E+01   -0.67724543E+01    0.24170679E-02    0.14372499E-01   -0.15433877E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.049

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.36982  -0.07502  -0.29850  -0.06762   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.273712E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.464740E-02  0.707107E+00  0.367590E-14 -0.328621E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710978E+01   -0.67724538E+01    0.27859397E-02    0.17691659E-01   -0.19121517E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.329

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.44848  -0.08229  -0.36982  -0.07502   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.350653E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.595383E-02  0.707107E+00 -0.247273E-13 -0.421000E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710975E+01   -0.67724521E+01    0.32560874E-02    0.21287276E-01   -0.23188518E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     37.785

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.53433  -0.08940  -0.44848  -0.08229   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.451532E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.766673E-02  0.707107E+00  0.191637E-14 -0.542119E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710957E+01   -0.67724528E+01    0.38641385E-02    0.25120376E-01   -0.27627119E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     44.841

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.62717  -0.09628  -0.53433  -0.08940   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.291183E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.988888E-02  0.707107E+00  0.932388E-15 -0.699250E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710898E+01   -0.67724537E+01    0.46540918E-02    0.29137509E-01   -0.32427281E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     54.008

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.72675  -0.10288  -0.62717  -0.09628   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.376619E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.127905E-01  0.707107E+00  0.487436E-14 -0.904426E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710800E+01   -0.67724530E+01    0.56817733E-02    0.33267936E-01   -0.37575959E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     65.934

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.83274  -0.10910  -0.72675  -0.10288   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.488710E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.165975E-01  0.707107E+00  0.625196E-14 -0.117362E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710664E+01   -0.67724517E+01    0.70261081E-02    0.37416670E-01   -0.43056177E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     81.534

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.94471  -0.11484  -0.83274  -0.10910   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.318178E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.216129E-01  0.707107E+00  0.162654E-14 -0.152826E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710482E+01   -0.67724500E+01    0.87932821E-02    0.41456438E-01   -0.48845724E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    102.041

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.06210  -0.11994  -0.94471  -0.11484   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.415789E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.282439E-01  0.707107E+00 -0.191258E-14 -0.199715E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710297E+01   -0.67724531E+01    0.11124944E-01    0.45217755E-01   -0.54915397E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    129.099

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.18417  -0.12419  -1.06210  -0.11994   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.272397E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.370087E-01  0.707107E+00  0.121099E-13 -0.261691E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709997E+01   -0.67724510E+01    0.14206937E-01    0.48477635E-01   -0.61226656E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    164.864

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.30992  -0.12731  -1.18417  -0.12419   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.357420E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.485622E-01  0.707107E+00 -0.746372E-14 -0.343386E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709598E+01   -0.67724454E+01    0.18276576E-01    0.50948948E-01   -0.67728558E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    212.090

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.43806  -0.12896  -1.30992  -0.12731   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.469861E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.638426E-01  0.707107E+00 -0.108067E-13 -0.451436E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709179E+01   -0.67724424E+01    0.23623077E-01    0.52274953E-01   -0.74353832E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    274.133

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.56687  -0.12867  -1.43806  -0.12896   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.307104E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.834623E-01  0.707107E+00  0.895695E-14 -0.590168E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708799E+01   -0.67724432E+01    0.30572360E-01    0.52038693E-01   -0.81014119E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    354.775

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.69415  -0.12587  -1.56687  -0.12867   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.399100E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.108473E+00  0.707107E+00  0.947872E-14 -0.767023E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708510E+01   -0.67724415E+01    0.39439170E-01    0.49802689E-01   -0.87594615E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    457.670

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.81704  -0.11992  -1.69415  -0.12587   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256126E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.139243E+00  0.707107E+00 -0.760672E-14 -0.984593E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708565E+01   -0.67724413E+01    0.50424665E-01    0.45202525E-01   -0.93948934E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    585.150

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.93206  -0.11012  -1.81704  -0.11992   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.322433E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.175311E+00  0.707107E+00  0.374453E-13 -0.123964E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709221E+01   -0.67724384E+01    0.63446167E-01    0.38114152E-01   -0.99895888E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    736.258

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.03505  -0.09587  -1.93206  -0.11012   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.394536E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.214542E+00  0.707107E+00  0.108991E-13 -0.151704E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710763E+01   -0.67724342E+01    0.77913362E-01    0.28887483E-01   -0.10522100E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    904.142

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.12142  -0.07686  -2.03505  -0.09587   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.465498E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.253160E+00  0.707107E+00  0.147087E-13 -0.179011E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67713267E+01   -0.67724350E+01    0.92534688E-01    0.18568894E-01   -0.10968636E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1073.814

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.18651  -0.05333  -2.12142  -0.07686   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.262203E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.285225E+00  0.707107E+00  0.126344E-13 -0.201685E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67716118E+01   -0.67724312E+01    0.10532488E+00    0.89385850E-02   -0.11305198E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1222.237

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22628  -0.02622  -2.18651  -0.05333   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.280261E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.304884E+00  0.707107E+00  0.294893E-14 -0.215586E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67718448E+01   -0.67724343E+01    0.11398563E+00    0.21601726E-02   -0.11510832E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1322.740

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.23799   0.00280  -2.22628  -0.02622   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.282804E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.307648E+00  0.707107E+00  0.497533E-14 -0.217540E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67719127E+01   -0.67724334E+01    0.11666584E+00    0.24629093E-04   -0.11571368E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1353.843

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22079   0.03161  -2.23799   0.00280   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.269284E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.292924E+00  0.707107E+00  0.846629E-14 -0.207128E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67717804E+01   -0.67724301E+01    0.11274779E+00    0.31397914E-02   -0.11482424E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1308.376

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17591   0.05814  -2.22079   0.03161   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.485471E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.264017E+00  0.707107E+00 -0.266381E-14 -0.186688E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67715103E+01   -0.67724271E+01    0.10313101E+00    0.10625809E-01   -0.11250407E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1196.778

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.10641   0.08086  -2.17591   0.05814   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.417127E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.226821E+00  0.707107E+00 -0.187151E-14 -0.160386E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67712248E+01   -0.67724327E+01    0.89814245E-01    0.20552269E-01   -0.10891053E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1042.245

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.01650   0.09896  -2.10641   0.08086   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.344518E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.187314E+00  0.707107E+00  0.108756E-14 -0.132451E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709995E+01   -0.67724327E+01    0.75084713E-01    0.30779498E-01   -0.10426187E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    871.317

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.91086   0.11232  -2.01650   0.09896   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.276054E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.150073E+00  0.707107E+00  0.100766E-13 -0.106117E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708692E+01   -0.67724305E+01    0.60815614E-01    0.39654270E-01   -0.98799938E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    705.732

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.79404   0.12133  -1.91086   0.11232   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.432817E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.117635E+00  0.707107E+00  0.000000E+00 -0.831808E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708234E+01   -0.67724291E+01    0.48156589E-01    0.46275293E-01   -0.92759465E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    558.831

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.67005   0.12663  -1.79404   0.12133   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.334506E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.909081E-01  0.707107E+00  0.200563E-13 -0.642817E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708364E+01   -0.67724325E+01    0.37581881E-01    0.50403064E-01   -0.86349019E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    436.117

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.54229   0.12890  -1.67005   0.12663   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256180E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.696169E-01  0.707107E+00 -0.215400E-14 -0.492266E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708726E+01   -0.67724325E+01    0.29102315E-01    0.52224058E-01   -0.79743048E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    337.716

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.41345   0.12878  -1.54229   0.12890   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.390945E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.531167E-01  0.707107E+00  0.107355E-14 -0.375592E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709169E+01   -0.67724325E+01    0.22483954E-01    0.52126906E-01   -0.73081566E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    260.914

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.28566   0.12682  -1.41345   0.12878   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.297930E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.404774E-01  0.707107E+00  0.845402E-14 -0.286218E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709606E+01   -0.67724339E+01    0.17404881E-01    0.50550252E-01   -0.66473920E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    201.974

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.16052   0.12345  -1.28566   0.12682   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.455123E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.309157E-01  0.707107E+00  0.490581E-14 -0.218607E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709967E+01   -0.67724338E+01    0.13544191E-01    0.47901607E-01   -0.60004053E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    157.173

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.03929   0.11902  -1.16052   0.12345   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.348408E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.236662E-01  0.707107E+00  0.212734E-14 -0.167345E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710254E+01   -0.67724334E+01    0.10621938E-01    0.44524602E-01   -0.53735783E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    123.262

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.92289   0.11378  -1.03929   0.11902   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.268192E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.182171E-01  0.707107E+00  0.117175E-13 -0.128814E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710483E+01   -0.67724338E+01    0.84109862E-02    0.40693541E-01   -0.47717413E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     97.605

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.81203   0.10794  -0.92289   0.11378   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.413294E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.140360E-01  0.707107E+00  0.180343E-13 -0.992497E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710654E+01   -0.67724339E+01    0.67345691E-02    0.36620377E-01   -0.41985485E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     78.151

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.70725   0.10163  -0.81203   0.10794   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.320331E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.108787E-01  0.707107E+00  0.995104E-14 -0.769244E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710762E+01   -0.67724321E+01    0.54583810E-02    0.32465745E-01   -0.36567704E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     63.341

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.60895   0.09497  -0.70725   0.10163   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.497491E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.844707E-02  0.707107E+00  0.118164E-13 -0.597298E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710849E+01   -0.67724315E+01    0.44820095E-02    0.28350038E-01   -0.31485152E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     52.011

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.51744   0.08804  -0.60895   0.09497   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.387143E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.657340E-02  0.707107E+00  0.137069E-13 -0.464810E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710921E+01   -0.67724319E+01    0.37309567E-02    0.24363070E-01   -0.26753959E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     43.296

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.43297   0.08090  -0.51744   0.08804   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.301420E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.511786E-02  0.707107E+00 -0.292576E-13 -0.361888E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710975E+01   -0.67724325E+01    0.31500348E-02    0.20571698E-01   -0.22386524E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     36.554

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.35572   0.07360  -0.43297   0.08090   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.468945E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.398065E-02  0.707107E+00 -0.188099E-14 -0.281474E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711015E+01   -0.67724332E+01    0.26984752E-02    0.17025741E-01   -0.18392439E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     31.314

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.28584   0.06617  -0.35572   0.07360   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.362471E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.307684E-02  0.707107E+00  0.119404E-13 -0.217565E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711051E+01   -0.67724325E+01    0.23441510E-02    0.13762400E-01   -0.14779156E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.203

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.22343   0.05864  -0.28584   0.06617   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.277920E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.235912E-02  0.707107E+00  0.978390E-14 -0.166815E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711102E+01   -0.67724320E+01    0.20653072E-02    0.10809084E-01   -0.11552521E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.967

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.16860   0.05104  -0.22343   0.05864   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.425452E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.180528E-02  0.707107E+00 -0.187764E-13 -0.127652E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711145E+01   -0.67724318E+01    0.18475001E-02    0.81869569E-02   -0.87171343E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.439

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.12139   0.04337  -0.16860   0.05104   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.322917E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.137020E-02  0.707107E+00  0.141588E-13 -0.968877E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711186E+01   -0.67724321E+01    0.16782112E-02    0.59119063E-02   -0.62765873E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.475

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.08188   0.03565  -0.12139   0.04337   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.486809E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.103231E-02  0.707107E+00 -0.135334E-13 -0.729950E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711223E+01   -0.67724326E+01    0.15481731E-02    0.39958242E-02   -0.42336722E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.966

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05010   0.02790  -0.08188   0.03565   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.363498E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.770818E-03  0.707107E+00  0.000000E+00 -0.545050E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711256E+01   -0.67724332E+01    0.14505617E-02    0.24475392E-02   -0.25905331E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.833

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02609   0.02013  -0.05010   0.02790   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.272148E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.577106E-03  0.707107E+00 -0.556083E-14 -0.408075E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711286E+01   -0.67724338E+01    0.13804404E-02    0.12734809E-02   -0.13487792E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.019

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00986   0.01233  -0.02609   0.02013   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.426304E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.451559E-03  0.707107E+00  0.896698E-14 -0.319300E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711314E+01   -0.67724343E+01    0.13343748E-02    0.47815137E-03   -0.50956629E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.485

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00142   0.00453  -0.00986   0.01233   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.365218E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.386853E-03  0.707107E+00 -0.888096E-14 -0.273547E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711338E+01   -0.67724348E+01    0.13101614E-02    0.64446437E-04   -0.73653760E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.204

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00080  -0.00328  -0.00142   0.00453   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.354894E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.375918E-03  0.707107E+00 -0.668901E-14 -0.265814E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711361E+01   -0.67724352E+01    0.13066609E-02    0.33857339E-04   -0.41440665E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.163

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00799  -0.01109  -0.00080  -0.00328   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.416833E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.441527E-03  0.707107E+00 -0.201066E-13 -0.312207E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711388E+01   -0.67724372E+01    0.13248291E-02    0.38657385E-03   -0.41298469E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.374

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02298  -0.01889  -0.00799  -0.01109   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.252244E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.534898E-03  0.707107E+00 -0.164588E-13 -0.378230E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711400E+01   -0.67724377E+01    0.13643545E-02    0.11214127E-02   -0.11879863E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.833

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04576  -0.02667  -0.02298  -0.01889   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.330439E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.700715E-03  0.707107E+00 -0.169668E-13 -0.495480E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711414E+01   -0.67724375E+01    0.14259217E-02    0.22359288E-02   -0.23657943E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.547

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.07631  -0.03443  -0.04576  -0.02667   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.440095E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.933247E-03  0.707107E+00  0.204052E-13 -0.659905E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711426E+01   -0.67724370E+01    0.15136355E-02    0.37261296E-02   -0.39453936E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.565

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.11460  -0.04216  -0.07631  -0.03443   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.295856E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.125537E-02  0.707107E+00  0.137513E-13 -0.887684E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711440E+01   -0.67724367E+01    0.16318440E-02    0.55862134E-02   -0.59253385E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.937

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.16060  -0.04984  -0.11460  -0.04216   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.394922E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.167573E-02  0.707107E+00 -0.514122E-14 -0.118492E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711453E+01   -0.67724364E+01    0.17866400E-02    0.78081510E-02   -0.83036799E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     20.733

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.21425  -0.05747  -0.16060  -0.04984   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.261790E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.222220E-02  0.707107E+00  0.234538E-13 -0.157133E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711466E+01   -0.67724361E+01    0.19863498E-02    0.10381091E-01   -0.11077865E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.050

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.27550  -0.06503  -0.21425  -0.05747   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.347936E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.295346E-02  0.707107E+00  0.259652E-14 -0.208841E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711479E+01   -0.67724379E+01    0.22441459E-02    0.13290522E-01   -0.14244601E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     26.042

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.34426  -0.07249  -0.27550  -0.06503   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.454678E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.385955E-02  0.707107E+00 -0.224560E-14 -0.272912E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711473E+01   -0.67724378E+01    0.25736956E-02    0.16516547E-01   -0.17799634E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     29.866

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.42042  -0.07983  -0.34426  -0.07249   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.297342E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.504864E-02  0.707107E+00  0.503077E-14 -0.356993E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711463E+01   -0.67724384E+01    0.29959458E-02    0.20033795E-01   -0.21737527E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     34.766

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.50385  -0.08703  -0.42042  -0.07983   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.387590E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.658101E-02  0.707107E+00  0.272342E-13 -0.465347E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711423E+01   -0.67724392E+01    0.35415011E-02    0.23806941E-01   -0.26051310E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     41.097

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.59438  -0.09403  -0.50385  -0.08703   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.252313E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.856878E-02  0.707107E+00  0.138550E-13 -0.605904E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711358E+01   -0.67724392E+01    0.42464341E-02    0.27789364E-01   -0.30731978E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     49.278

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.69178  -0.10077  -0.59438  -0.09403   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.328646E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.111612E-01  0.707107E+00  0.750820E-14 -0.789217E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711268E+01   -0.67724392E+01    0.51624424E-02    0.31918446E-01   -0.35767891E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     59.907

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.79575  -0.10718  -0.69178  -0.10077   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.428821E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.145635E-01  0.707107E+00 -0.109764E-13 -0.102979E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711146E+01   -0.67724392E+01    0.63595776E-02    0.36109959E-01   -0.41143917E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     73.799

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.90593  -0.11316  -0.79575  -0.10718   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.280402E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.190467E-01  0.707107E+00 -0.100666E-14 -0.134681E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710982E+01   -0.67724394E+01    0.79324988E-02    0.40250696E-01   -0.46840281E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     92.052

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.02179  -0.11857  -0.90593  -0.11316   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.367633E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.249725E-01  0.707107E+00  0.138094E-13 -0.176582E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710766E+01   -0.67724400E+01    0.10008238E-01    0.44189116E-01   -0.52830988E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    116.140

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.14268  -0.12322  -1.02179  -0.11857   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.483295E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.328301E-01  0.707107E+00 -0.127408E-13 -0.232144E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710542E+01   -0.67724466E+01    0.12755115E-01    0.47724244E-01   -0.59081731E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    148.016

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.26773  -0.12687  -1.14268  -0.12322   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.318180E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.432299E-01  0.707107E+00 -0.191518E-13 -0.305682E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710197E+01   -0.67724487E+01    0.16391141E-01    0.50594016E-01   -0.65547103E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    190.210

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.39576  -0.12920  -1.26773  -0.12687   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.419001E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.569308E-01  0.707107E+00 -0.139723E-13 -0.402561E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709791E+01   -0.67724513E+01    0.21188293E-01    0.52466555E-01   -0.72166997E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    245.878

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.52525  -0.12978  -1.39576  -0.12920   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.275073E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.747547E-01  0.707107E+00  0.794331E-14 -0.528596E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709339E+01   -0.67724520E+01    0.27465575E-01    0.52941561E-01   -0.78862120E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.723

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.65419  -0.12809  -1.52525  -0.12978   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.359563E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.977238E-01  0.707107E+00 -0.195047E-13 -0.691012E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708990E+01   -0.67724560E+01    0.35556702E-01    0.51575085E-01   -0.85528746E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    412.616

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.77999  -0.12351  -1.65419  -0.12809   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.464913E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.126368E+00  0.707107E+00 -0.189682E-13 -0.893559E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708862E+01   -0.67724576E+01    0.45732856E-01    0.47948750E-01   -0.92033249E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    530.705

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.89941  -0.11533  -1.77999  -0.12351   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.295610E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.160719E+00  0.707107E+00  0.408958E-14 -0.113645E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709247E+01   -0.67724588E+01    0.58059406E-01    0.41806928E-01   -0.98207710E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    673.747

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.00852  -0.10288  -1.89941  -0.11533   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.366939E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.199525E+00  0.707107E+00 -0.265393E-13 -0.141086E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710427E+01   -0.67724580E+01    0.72184426E-01    0.33271722E-01   -0.10384897E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    837.660

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.10281  -0.08571  -2.00852  -0.10288   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.440315E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.239454E+00  0.707107E+00  0.271849E-13 -0.169320E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67712575E+01   -0.67724582E+01    0.87109900E-01    0.23091824E-01   -0.10872458E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1010.862

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.17756  -0.06378  -2.10281  -0.08571   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.253139E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.275357E+00  0.707107E+00 -0.146212E-13 -0.194707E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67715424E+01   -0.67724603E+01    0.10108473E+00    0.12788032E-01   -0.11258937E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1173.032

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22833  -0.03775  -2.17756  -0.06378   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.276739E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.301050E+00  0.707107E+00  0.965385E-14 -0.212875E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67718161E+01   -0.67724644E+01    0.11182026E+00    0.44790547E-02   -0.11521421E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1297.612

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.25172  -0.00902  -2.22833  -0.03775   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.285808E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.310921E+00  0.707107E+00 -0.360927E-14 -0.219855E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67719594E+01   -0.67724639E+01    0.11713778E+00    0.25598425E-03   -0.11642340E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1359.319

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.24604   0.02037  -2.25172  -0.00902   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.278553E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.303018E+00  0.707107E+00  0.882196E-14 -0.214266E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67719031E+01   -0.67724609E+01    0.11582562E+00    0.13047349E-02   -0.11613000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1344.092

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.21172   0.04827  -2.24604   0.02037   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.256507E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.279010E+00  0.707107E+00  0.741804E-14 -0.197290E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67716736E+01   -0.67724575E+01    0.10819117E+00    0.73233410E-02   -0.11435544E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1255.499

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.15117   0.07284  -2.21172   0.04827   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.448566E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.243929E+00  0.707107E+00  0.219370E-14 -0.172484E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67713759E+01   -0.67724579E+01    0.95917825E-01    0.16675637E-01   -0.11122460E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1113.073

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.06827   0.09296  -2.15117   0.07284   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.375462E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.204149E+00  0.707107E+00 -0.520844E-15 -0.144355E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711126E+01   -0.67724581E+01    0.81324435E-01    0.27160535E-01   -0.10693847E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    943.725

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.96766   0.10826  -2.06827   0.09296   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.303615E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.165064E+00  0.707107E+00  0.541120E-14 -0.116718E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709384E+01   -0.67724544E+01    0.66542282E-01    0.36841651E-01   -0.10173651E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    772.186

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.85404   0.11898  -1.96766   0.10826   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.479151E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.130233E+00  0.707107E+00 -0.244559E-14 -0.920889E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708659E+01   -0.67724559E+01    0.53034455E-01    0.44498999E-01   -0.95861703E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    615.436

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.73170   0.12569  -1.85404   0.11898   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.371396E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.100936E+00  0.707107E+00  0.187214E-14 -0.713728E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708605E+01   -0.67724549E+01    0.41526282E-01    0.49653735E-01   -0.89536474E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    481.890

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.60433   0.12907  -1.73170   0.12569   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.284943E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.774352E-01  0.707107E+00 -0.787388E-14 -0.547549E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67708879E+01   -0.67724484E+01    0.32180020E-01    0.52360000E-01   -0.82950595E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    373.431

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.47489   0.12980  -1.60433   0.12907   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.434033E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.589720E-01  0.707107E+00 -0.475061E-14 -0.416995E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709351E+01   -0.67724471E+01    0.24829187E-01    0.52957940E-01   -0.76258346E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.129

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.34575   0.12848  -1.47489   0.12980   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.330965E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.449662E-01  0.707107E+00  0.203225E-13 -0.317959E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709797E+01   -0.67724434E+01    0.19166214E-01    0.51888378E-01   -0.69581158E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    222.413

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.21871   0.12560  -1.34575   0.12848   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.251639E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.341876E-01  0.707107E+00  0.558540E-14 -0.241743E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710182E+01   -0.67724404E+01    0.14856425E-01    0.49584038E-01   -0.63012620E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    172.401

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.09515   0.12152  -1.21871   0.12560   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.384659E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.261288E-01  0.707107E+00 -0.115617E-13 -0.184758E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710519E+01   -0.67724409E+01    0.11596100E-01    0.46420137E-01   -0.56623976E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    134.566

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.97611   0.11655  -1.09515   0.12152   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.293834E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.199590E-01  0.707107E+00  0.131809E-13 -0.141131E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710770E+01   -0.67724406E+01    0.91337753E-02    0.42700792E-01   -0.50469119E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    105.992

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.86238   0.11091  -0.97611   0.11655   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.452321E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.153615E-01  0.707107E+00 -0.104152E-14 -0.108622E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710954E+01   -0.67724399E+01    0.72714882E-02    0.38662970E-01   -0.44588753E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     84.382

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.75455   0.10475  -0.86238   0.11091   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.347661E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.118070E-01  0.707107E+00 -0.665221E-14 -0.834878E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711104E+01   -0.67724410E+01    0.58579469E-02    0.34486959E-01   -0.39013656E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     67.978

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.65308   0.09820  -0.75455   0.10475   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.269392E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.914879E-02  0.707107E+00 -0.159505E-13 -0.646917E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711198E+01   -0.67724400E+01    0.47796863E-02    0.30308088E-01   -0.33767183E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     55.466

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.55831   0.09135  -0.65308   0.09820   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.417309E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.708560E-02  0.707107E+00  0.552221E-14 -0.501028E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711267E+01   -0.67724391E+01    0.39525561E-02    0.26227241E-01   -0.28867147E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     45.867

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.47051   0.08427  -0.55831   0.09135   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.323310E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.548955E-02  0.707107E+00  0.769084E-15 -0.388170E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711325E+01   -0.67724391E+01    0.33144288E-02    0.22319465E-01   -0.24327209E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     38.462

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.38987   0.07701  -0.47051   0.08427   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.251031E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.426229E-02  0.707107E+00  0.370574E-13 -0.301389E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711376E+01   -0.67724373E+01    0.28170638E-02    0.18640590E-01   -0.20157904E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     32.690

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.31656   0.06961  -0.38987   0.07701   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.385508E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.327239E-02  0.707107E+00  0.202624E-13 -0.231393E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711442E+01   -0.67724379E+01    0.24295075E-02    0.15231603E-01   -0.16367440E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     28.193

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.25070   0.06211  -0.31656   0.06961   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.295402E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.250752E-02  0.707107E+00  0.502548E-14 -0.177308E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711480E+01   -0.67724371E+01    0.21268574E-02    0.12124481E-01   -0.12962215E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     24.681

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.19239   0.05452  -0.25070   0.06211   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.450942E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.191344E-02  0.707107E+00  0.925266E-14 -0.135300E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711526E+01   -0.67724360E+01    0.18885258E-02    0.93421300E-02   -0.99472196E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.915

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.14170   0.04686  -0.19239   0.05452   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.338691E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.143713E-02  0.707107E+00  0.868726E-14 -0.101621E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711564E+01   -0.67724349E+01    0.17026552E-02    0.69022736E-02   -0.73263862E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.758

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09869   0.03915  -0.14170   0.04686   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.253732E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.107663E-02  0.707107E+00 -0.260628E-15 -0.761295E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711601E+01   -0.67724343E+01    0.15588306E-02    0.48181893E-02   -0.51027801E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     18.089

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06341   0.03140  -0.09869   0.03915   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.381497E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.808985E-03  0.707107E+00 -0.407144E-14 -0.572039E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711635E+01   -0.67724339E+01    0.14494134E-02    0.30997910E-02   -0.32787727E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.820

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03590   0.02363  -0.06341   0.03140   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.285781E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.606015E-03  0.707107E+00  0.180069E-13 -0.428517E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711665E+01   -0.67724335E+01    0.13688222E-02    0.17543791E-02   -0.18561679E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.884

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01617   0.01583  -0.03590   0.02363   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.434155E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.459874E-03  0.707107E+00 -0.783459E-14 -0.325180E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711693E+01   -0.67724332E+01    0.13130671E-02    0.78718335E-03   -0.83629438E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.237

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00426   0.00801  -0.01617   0.01583   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.357725E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.378916E-03  0.707107E+00 -0.293152E-13 -0.267934E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711718E+01   -0.67724329E+01    0.12794493E-02    0.20173384E-03   -0.22007109E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.847

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00016   0.00019  -0.00426   0.00801   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.328734E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.348209E-03  0.707107E+00  0.107096E-13 -0.246221E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711742E+01   -0.67724326E+01    0.12663930E-02    0.11342244E-06   -0.80521554E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.696

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00388  -0.00763  -0.00016   0.00019   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.349839E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.370563E-03  0.707107E+00 -0.137405E-13 -0.262028E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711764E+01   -0.67724323E+01    0.12732955E-02    0.18310039E-03   -0.20045276E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     14.776

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01542  -0.01545  -0.00388  -0.00763   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   10 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.421463E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.446431E-03  0.707107E+00  0.455402E-14 -0.315675E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711784E+01   -0.67724319E+01    0.13004901E-02    0.75022189E-03   -0.79715914E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.091

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03477  -0.02325  -0.01542  -0.01545   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.273533E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.580043E-03  0.707107E+00  0.140857E-13 -0.410152E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711803E+01   -0.67724316E+01    0.13492660E-02    0.16997217E-02   -0.17977231E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     15.657

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06192  -0.03104  -0.03477  -0.02325   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.365851E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.775808E-03  0.707107E+00  0.134561E-14 -0.548579E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711821E+01   -0.67724311E+01    0.14219692E-02    0.30284401E-02   -0.32013406E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     16.501

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.09684  -0.03880  -0.06192  -0.03104   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   11 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.493503E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.104650E-02  0.707107E+00  0.126332E-13 -0.739989E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711837E+01   -0.67724307E+01    0.15221849E-02    0.47315932E-02   -0.50068132E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     17.664

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.13949  -0.04652  -0.09684  -0.03880   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.331196E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.140533E-02  0.707107E+00 -0.288581E-14 -0.993718E-03

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711853E+01   -0.67724302E+01    0.16550180E-02    0.68024316E-02   -0.72124887E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     19.206

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.18985  -0.05419  -0.13949  -0.04652   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   12 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.440530E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.186926E-02  0.707107E+00 -0.749888E-14 -0.132177E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711867E+01   -0.67724297E+01    0.18275101E-02    0.92317436E-02   -0.98161769E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     21.207

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.24785  -0.06181  -0.18985  -0.05419   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.291349E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.247311E-02  0.707107E+00 -0.929939E-14 -0.174876E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711879E+01   -0.67724292E+01    0.20492270E-02    0.12007154E-01   -0.12815033E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     23.780

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.31342  -0.06934  -0.24785  -0.06181   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   13 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.383398E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.325448E-02  0.707107E+00 -0.118692E-13 -0.230127E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711891E+01   -0.67724309E+01    0.23350708E-02    0.15112145E-01   -0.16205400E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     27.097

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.38648  -0.07677  -0.31342  -0.06934   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.250240E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.424887E-02  0.707107E+00 -0.243176E-13 -0.300440E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711882E+01   -0.67724305E+01    0.27009363E-02    0.18524076E-01   -0.19982562E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     31.343

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.46689  -0.08407  -0.38648  -0.07677   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.327608E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.556253E-02  0.707107E+00 -0.170247E-13 -0.393330E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711868E+01   -0.67724311E+01    0.31708837E-02    0.22213973E-01   -0.24140481E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     36.796

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.55453  -0.09120  -0.46689  -0.08407   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   14 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.427800E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.726376E-02  0.707107E+00 -0.751979E-14 -0.513625E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711821E+01   -0.67724317E+01    0.37798886E-02    0.26141445E-01   -0.28671399E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     43.864

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.64918  -0.09811  -0.55453  -0.09120   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.279046E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.947668E-02  0.707107E+00  0.126860E-13 -0.670103E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711746E+01   -0.67724317E+01    0.45697697E-02    0.30253013E-01   -0.33565261E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     53.030

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.75060  -0.10473  -0.64918  -0.09811   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.364443E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.123770E-01  0.707107E+00  0.152911E-13 -0.875184E-02

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711643E+01   -0.67724314E+01    0.56002006E-02    0.34476672E-01   -0.38809023E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     64.987

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.85845  -0.11098  -0.75060  -0.10473   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   15 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.476971E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.161988E-01  0.707107E+00  0.349558E-14 -0.114543E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711504E+01   -0.67724309E+01    0.69520821E-02    0.38715417E-01   -0.44385660E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000     80.675

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.97231  -0.11674  -0.85845  -0.11098   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.312957E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.212582E-01  0.707107E+00  0.134738E-13 -0.150318E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711317E+01   -0.67724302E+01    0.87347085E-02    0.42838822E-01   -0.50272837E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    101.361

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.09161  -0.12185  -0.97231  -0.11674   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   16 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.411898E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.279796E-01  0.707107E+00  0.164327E-13 -0.197846E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711109E+01   -0.67724331E+01    0.11094553E-01    0.46672547E-01   -0.56441089E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    128.746

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.21559  -0.12611  -1.09161  -0.12185   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.271589E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.368990E-01  0.707107E+00 -0.822787E-14 -0.260915E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710797E+01   -0.67724326E+01    0.14224486E-01    0.49986301E-01   -0.62851408E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    165.067

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.34325  -0.12922  -1.21559  -0.12611   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.358558E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.487168E-01  0.707107E+00  0.103057E-14 -0.344480E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710418E+01   -0.67724322E+01    0.18371455E-01    0.52482461E-01   -0.69452050E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    213.191

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.47327  -0.13082  -1.34325  -0.12922   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   17 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.473081E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.642803E-01  0.707107E+00 -0.206977E-14 -0.454531E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709969E+01   -0.67724303E+01    0.23837680E-01    0.53790079E-01   -0.76174460E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    276.623

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.60389  -0.13043  -1.47327  -0.13082   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.310881E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.844889E-01  0.707107E+00  0.298457E-14 -0.597427E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709511E+01   -0.67724270E+01    0.30964282E-01    0.53474350E-01   -0.82928289E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    359.323

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.73285  -0.12748  -1.60389  -0.13043   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   18 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.405684E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.110264E+00  0.707107E+00 -0.155358E-13 -0.779682E-01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709200E+01   -0.67724254E+01    0.40080777E-01    0.51079061E-01   -0.89595793E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    465.115

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.85722  -0.12127  -1.73285  -0.12748   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.260946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.141864E+00  0.707107E+00  0.146620E-13 -0.100313E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67709290E+01   -0.67724288E+01    0.51397122E-01    0.46226135E-01   -0.96026452E-01

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    596.435

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -1.97341  -0.11110  -1.85722  -0.12127   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.329291E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.179042E+00  0.707107E+00  0.345407E-15 -0.126602E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67710027E+01   -0.67724300E+01    0.64820660E-01    0.38794769E-01   -0.10203362E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    752.208

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.07712  -0.09634  -1.97341  -0.11110   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.403530E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.219436E+00  0.707107E+00 -0.215430E-13 -0.155165E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67711702E+01   -0.67724299E+01    0.79716455E-01    0.29171566E-01   -0.10739619E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    925.065

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.16363  -0.07669  -2.07712  -0.09634   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   19 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.476075E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.258918E+00  0.707107E+00 -0.929057E-15 -0.183083E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67714304E+01   -0.67724276E+01    0.94704137E-01    0.18485384E-01   -0.11186923E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1098.989

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.22819  -0.05241  -2.16363  -0.07669   0.00015

           RANDOM_SEED =            789202               12                0

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

  SHAKE converged in   20 steps

  >Const_coord
   cc> R    0.75000   0.75000  0.267931E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.291462E+00  0.707107E+00  0.145033E-13 -0.206095E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67717335E+01   -0.67724293E+01    0.10767678E+00    0.86351514E-02   -0.11520678E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000   1249.530

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -2.26666  -0.02455  -2.22819  -0.05241   0.00015

           RANDOM_SEED =            789202               12                0

