                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 =            789101                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   21 steps

  >Const_coord
   cc> R    0.90000   0.90000  0.379594E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m> -0.825181E+00  0.707107E+00  0.000000E+00 -0.583491E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.64598152E+01   -0.64843505E+01    0.27819856E-01    0.00000000E+00    0.00000000E+00

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    322.834

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00025  -0.00050   0.00000   0.00000   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374323E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325492E+01  0.707107E+00 -0.710982E-14  0.230158E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111809E+01   -0.64843506E+01    0.24284975E-01    0.79176585E-06   -0.12974961E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.814

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00100  -0.00100  -0.00025  -0.00050   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374404E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325562E+01  0.707107E+00  0.706503E-14  0.230207E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112030E+01   -0.64843504E+01    0.24321150E-01    0.31185004E-05   -0.51700120E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.234

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00224  -0.00147  -0.00100  -0.00100   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374483E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325631E+01  0.707107E+00  0.221075E-13  0.230256E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112246E+01   -0.64843501E+01    0.24381113E-01    0.68378078E-05   -0.11558026E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.929

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00394  -0.00193  -0.00224  -0.00147   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374549E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325689E+01  0.707107E+00 -0.797140E-14  0.230297E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112424E+01   -0.64843501E+01    0.24464538E-01    0.11719496E-04   -0.20362877E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.897

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00608  -0.00236  -0.00394  -0.00193   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374601E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325734E+01  0.707107E+00  0.911814E-15  0.230329E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112568E+01   -0.64843512E+01    0.24570531E-01    0.17457629E-04   -0.31447300E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.127

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00863  -0.00275  -0.00608  -0.00236   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374639E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325767E+01  0.707107E+00  0.200001E-13  0.230352E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112669E+01   -0.64843523E+01    0.24697632E-01    0.23688542E-04   -0.44636900E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.602

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01155  -0.00309  -0.00863  -0.00275   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374663E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325788E+01  0.707107E+00  0.106503E-13  0.230367E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112728E+01   -0.64843533E+01    0.24843848E-01    0.30014277E-04   -0.59722551E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.299

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01479  -0.00339  -0.01155  -0.00309   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374676E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325801E+01  0.707107E+00  0.142169E-13  0.230376E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112771E+01   -0.64843555E+01    0.25006895E-01    0.36028824E-04   -0.76463680E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.191

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01829  -0.00363  -0.01479  -0.00339   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374676E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325801E+01  0.707107E+00  0.582324E-15  0.230376E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112769E+01   -0.64843568E+01    0.25184354E-01    0.41343232E-04   -0.94592025E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.251

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02201  -0.00381  -0.01829  -0.00363   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374662E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325789E+01  0.707107E+00  0.771762E-14  0.230367E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112721E+01   -0.64843571E+01    0.25373613E-01    0.45609936E-04   -0.11381562E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.447

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02588  -0.00393  -0.02201  -0.00381   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374634E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325765E+01  0.707107E+00 -0.129865E-14  0.230351E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112640E+01   -0.64843576E+01    0.25571943E-01    0.48545216E-04   -0.13382308E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.748

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02984  -0.00399  -0.02588  -0.00393   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374587E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325725E+01  0.707107E+00 -0.283463E-14  0.230322E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112519E+01   -0.64843596E+01    0.25776556E-01    0.49946834E-04   -0.15428810E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.123

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03382  -0.00398  -0.02984  -0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374529E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325675E+01  0.707107E+00  0.000000E+00  0.230287E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112366E+01   -0.64843621E+01    0.25984570E-01    0.49707783E-04   -0.17487406E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.537

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03776  -0.00390  -0.03382  -0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374456E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325612E+01  0.707107E+00  0.651345E-14  0.230242E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112151E+01   -0.64843629E+01    0.26192665E-01    0.47824798E-04   -0.19523872E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.951

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04159  -0.00376  -0.03776  -0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374374E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325541E+01  0.707107E+00  0.000000E+00  0.230192E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111925E+01   -0.64843656E+01    0.26396906E-01    0.44406673E-04   -0.21503975E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.322

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04525  -0.00355  -0.04159  -0.00376   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374286E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325465E+01  0.707107E+00 -0.378391E-14  0.230138E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111704E+01   -0.64843703E+01    0.26593386E-01    0.39672062E-04   -0.23394112E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.602

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04867  -0.00329  -0.04525  -0.00355   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374189E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325380E+01  0.707107E+00 -0.402068E-14  0.230079E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111428E+01   -0.64843716E+01    0.26778449E-01    0.33932861E-04   -0.25161962E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.749

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05179  -0.00296  -0.04867  -0.00329   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374081E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325287E+01  0.707107E+00 -0.184957E-13  0.230013E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111153E+01   -0.64843756E+01    0.26948348E-01    0.27574571E-04   -0.26777079E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.721

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05456  -0.00259  -0.05179  -0.00296   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373968E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325189E+01  0.707107E+00  0.612293E-14  0.229943E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110846E+01   -0.64843770E+01    0.27099771E-01    0.21032222E-04   -0.28211514E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.478

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05694  -0.00217  -0.05456  -0.00259   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373854E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325090E+01  0.707107E+00  0.537547E-14  0.229873E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110521E+01   -0.64843770E+01    0.27230264E-01    0.14754957E-04   -0.29440357E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.992

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05888  -0.00171  -0.05694  -0.00217   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373739E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324990E+01  0.707107E+00  0.985928E-14  0.229803E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110188E+01   -0.64843768E+01    0.27337897E-01    0.91744986E-05   -0.30442143E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.241

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06034  -0.00122  -0.05888  -0.00171   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373624E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324890E+01  0.707107E+00 -0.665102E-14  0.229732E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109892E+01   -0.64843814E+01    0.27420921E-01    0.46770361E-05   -0.31199164E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.205

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06131  -0.00071  -0.06034  -0.00122   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373515E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324796E+01  0.707107E+00 -0.117151E-13  0.229665E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109607E+01   -0.64843862E+01    0.27477501E-01    0.15793169E-05   -0.31697763E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.861

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06175  -0.00018  -0.06131  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373413E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324707E+01  0.707107E+00 -0.422379E-14  0.229603E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109312E+01   -0.64843881E+01    0.27505828E-01    0.10665587E-06   -0.31928634E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.190

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06167   0.00034  -0.06175  -0.00018   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373319E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324626E+01  0.707107E+00 -0.129902E-13  0.229545E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109059E+01   -0.64843918E+01    0.27504664E-01    0.37370078E-06   -0.31887115E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.176

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06107   0.00087  -0.06167   0.00034   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373236E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324553E+01  0.707107E+00  0.778253E-14  0.229494E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108849E+01   -0.64843960E+01    0.27473941E-01    0.23719826E-05   -0.31573400E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.820

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05994   0.00138  -0.06107   0.00087   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373160E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324487E+01  0.707107E+00  0.118931E-13  0.229447E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108615E+01   -0.64843957E+01    0.27414591E-01    0.59699971E-05   -0.30992541E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.131

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05832   0.00186  -0.05994   0.00138   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373092E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324428E+01  0.707107E+00 -0.147988E-14  0.229405E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108439E+01   -0.64843987E+01    0.27327974E-01    0.10924464E-04   -0.30154302E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.126

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05623   0.00232  -0.05832   0.00186   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373036E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324378E+01  0.707107E+00 -0.964367E-14  0.229370E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108296E+01   -0.64844021E+01    0.27216080E-01    0.16898154E-04   -0.29072931E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.828

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05370   0.00273  -0.05623   0.00232   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372991E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324339E+01  0.707107E+00  0.158813E-13  0.229343E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108166E+01   -0.64844036E+01    0.27081261E-01    0.23487240E-04   -0.27766835E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.263

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05079   0.00310  -0.05370   0.00273   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372960E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324311E+01  0.707107E+00  0.255841E-13  0.229323E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108070E+01   -0.64844051E+01    0.26925983E-01    0.30247656E-04   -0.26258192E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.461

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04753   0.00342  -0.05079   0.00310   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324299E+01  0.707107E+00  0.370541E-14  0.229314E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108047E+01   -0.64844088E+01    0.26753151E-01    0.36726441E-04   -0.24572547E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.456

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04398   0.00368  -0.04753   0.00342   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372944E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324297E+01  0.707107E+00 -0.120747E-13  0.229313E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108033E+01   -0.64844099E+01    0.26565926E-01    0.42493110E-04   -0.22738330E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.283

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04020   0.00387  -0.04398   0.00368   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372958E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324309E+01  0.707107E+00  0.782197E-14  0.229321E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108048E+01   -0.64844092E+01    0.26367708E-01    0.47167986E-04   -0.20786343E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.983

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03626   0.00401  -0.04020   0.00387   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372987E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324333E+01  0.707107E+00 -0.186170E-13  0.229338E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108137E+01   -0.64844118E+01    0.26162014E-01    0.50448404E-04   -0.18749194E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.596

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03222   0.00407  -0.03626   0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373029E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324370E+01  0.707107E+00  0.484048E-14  0.229364E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108268E+01   -0.64844142E+01    0.25952280E-01    0.52126321E-04   -0.16660724E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.162

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02815   0.00407  -0.03222   0.00407   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373084E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324417E+01  0.707107E+00  0.115313E-14  0.229398E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108393E+01   -0.64844118E+01    0.25741836E-01    0.52100030E-04   -0.14555436E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.720

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02411   0.00400  -0.02815   0.00407   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373152E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324476E+01  0.707107E+00  0.235846E-14  0.229439E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108573E+01   -0.64844107E+01    0.25534183E-01    0.50378079E-04   -0.12467953E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.310

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02018   0.00387  -0.02411   0.00400   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373231E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324545E+01  0.707107E+00 -0.451552E-14  0.229488E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108810E+01   -0.64844123E+01    0.25333257E-01    0.47082123E-04   -0.10432439E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.978

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01640   0.00367  -0.02018   0.00387   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373319E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324621E+01  0.707107E+00  0.694830E-14  0.229541E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109033E+01   -0.64844106E+01    0.25142838E-01    0.42440713E-04   -0.84819499E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.769

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01286   0.00342  -0.01640   0.00367   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373412E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324701E+01  0.707107E+00 -0.456594E-14  0.229598E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109283E+01   -0.64844115E+01    0.24966002E-01    0.36768334E-04   -0.66478156E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.717

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00959   0.00311  -0.01286   0.00342   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373507E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324783E+01  0.707107E+00  0.677666E-14  0.229656E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109520E+01   -0.64844107E+01    0.24804963E-01    0.30439194E-04   -0.49591309E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.848

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00666   0.00276  -0.00959   0.00311   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373610E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324872E+01  0.707107E+00 -0.736291E-14  0.229720E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109814E+01   -0.64844137E+01    0.24661475E-01    0.23858359E-04   -0.34423916E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.183

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00410   0.00236  -0.00666   0.00276   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373718E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324966E+01  0.707107E+00  0.437526E-14  0.229786E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110128E+01   -0.64844170E+01    0.24536943E-01    0.17439643E-04   -0.21212062E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.738

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00197   0.00192  -0.00410   0.00236   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373826E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325060E+01  0.707107E+00 -0.127827E-13  0.229852E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110426E+01   -0.64844176E+01    0.24432622E-01    0.11579676E-04   -0.10160645E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.527

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00028   0.00145  -0.00197   0.00192   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373935E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325155E+01  0.707107E+00 -0.127540E-13  0.229919E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110704E+01   -0.64844155E+01    0.24350191E-01    0.66396838E-05   -0.14413074E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.571

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00093   0.00096  -0.00028   0.00145   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374037E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325243E+01  0.707107E+00 -0.811740E-14  0.229981E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110983E+01   -0.64844149E+01    0.24290646E-01    0.29260068E-05    0.48103209E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.880

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00164   0.00046   0.00093   0.00096   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374142E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325334E+01  0.707107E+00  0.721509E-14  0.230046E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111278E+01   -0.64844140E+01    0.24254334E-01    0.66787068E-06    0.84962658E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.458

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00185  -0.00005   0.00164   0.00046   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374244E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325423E+01  0.707107E+00 -0.737187E-14  0.230109E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111585E+01   -0.64844144E+01    0.24241933E-01    0.80892975E-08    0.95567815E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.314

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00154  -0.00056   0.00185  -0.00005   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374337E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325504E+01  0.707107E+00 -0.459056E-14  0.230166E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111828E+01   -0.64844108E+01    0.24254186E-01    0.99452330E-06    0.79714631E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.456

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00073  -0.00107   0.00154  -0.00056   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374420E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325576E+01  0.707107E+00 -0.655308E-14  0.230217E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112036E+01   -0.64844069E+01    0.24291675E-01    0.35743886E-05    0.37604723E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.891

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00058  -0.00155   0.00073  -0.00107   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374497E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325643E+01  0.707107E+00  0.266972E-13  0.230265E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112261E+01   -0.64844071E+01    0.24354291E-01    0.75934458E-05   -0.30145076E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.618

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00237  -0.00202  -0.00058  -0.00155   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374561E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325699E+01  0.707107E+00  0.860613E-14  0.230304E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112452E+01   -0.64844085E+01    0.24441217E-01    0.12804320E-04   -0.12250449E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.627

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00460  -0.00245  -0.00237  -0.00202   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374614E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325746E+01  0.707107E+00  0.167458E-14  0.230337E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112560E+01   -0.64844052E+01    0.24551074E-01    0.18881127E-04   -0.23804325E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.902

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00725  -0.00285  -0.00460  -0.00245   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374650E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325777E+01  0.707107E+00 -0.182503E-16  0.230359E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112666E+01   -0.64844062E+01    0.24681758E-01    0.25441680E-04   -0.37495383E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.418

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01027  -0.00319  -0.00725  -0.00285   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374668E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325793E+01  0.707107E+00 -0.104620E-13  0.230370E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112699E+01   -0.64844040E+01    0.24830683E-01    0.32074611E-04   -0.53108604E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.146

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01362  -0.00349  -0.01027  -0.00319   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374679E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325803E+01  0.707107E+00  0.116193E-13  0.230378E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112745E+01   -0.64844040E+01    0.24995759E-01    0.38367375E-04   -0.70398960E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.062

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01723  -0.00374  -0.01362  -0.00349   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374680E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325804E+01  0.707107E+00 -0.784548E-14  0.230378E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112768E+01   -0.64844038E+01    0.25175051E-01    0.43921764E-04   -0.89094851E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.143

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02106  -0.00392  -0.01723  -0.00374   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374669E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325795E+01  0.707107E+00 -0.531351E-14  0.230372E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112739E+01   -0.64844013E+01    0.25366100E-01    0.48382400E-04   -0.10890129E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.360

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02505  -0.00405  -0.02106  -0.00392   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374642E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325772E+01  0.707107E+00 -0.823368E-14  0.230356E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112689E+01   -0.64844010E+01    0.25566522E-01    0.51457577E-04   -0.12950396E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.685

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02912  -0.00410  -0.02505  -0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374602E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325737E+01  0.707107E+00  0.155854E-13  0.230331E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112542E+01   -0.64843951E+01    0.25773364E-01    0.52935153E-04   -0.15057310E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.086

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03322  -0.00409  -0.02912  -0.00410   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374555E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325697E+01  0.707107E+00 -0.139034E-13  0.230302E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112452E+01   -0.64843966E+01    0.25983368E-01    0.52706547E-04   -0.17176843E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.523

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03728  -0.00402  -0.03322  -0.00409   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374486E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325638E+01  0.707107E+00  0.909387E-14  0.230261E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112266E+01   -0.64843948E+01    0.26193229E-01    0.50769177E-04   -0.19274444E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.958

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04123  -0.00388  -0.03728  -0.00402   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374401E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325564E+01  0.707107E+00 -0.511143E-14  0.230209E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112019E+01   -0.64843915E+01    0.26399109E-01    0.47234665E-04   -0.21315587E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.347

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04500  -0.00367  -0.04123  -0.00388   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374308E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325484E+01  0.707107E+00  0.301939E-14  0.230152E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111745E+01   -0.64843873E+01    0.26596980E-01    0.42325313E-04   -0.23266404E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.643

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04853  -0.00340  -0.04500  -0.00367   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374208E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325397E+01  0.707107E+00 -0.632931E-14  0.230090E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111492E+01   -0.64843865E+01    0.26782944E-01    0.36361519E-04   -0.25094340E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.801

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05177  -0.00308  -0.04853  -0.00340   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374104E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325307E+01  0.707107E+00  0.637841E-14  0.230027E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111229E+01   -0.64843850E+01    0.26953604E-01    0.29738388E-04   -0.26768805E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.782

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05466  -0.00270  -0.05177  -0.00308   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373995E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325213E+01  0.707107E+00  0.106064E-13  0.229960E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110898E+01   -0.64843782E+01    0.27106366E-01    0.22896400E-04   -0.28261723E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.554

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05715  -0.00228  -0.05466  -0.00270   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373873E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325107E+01  0.707107E+00  0.100119E-13  0.229885E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110594E+01   -0.64843785E+01    0.27238900E-01    0.16288639E-04   -0.29547964E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.092

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05919  -0.00182  -0.05715  -0.00228   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373760E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325009E+01  0.707107E+00 -0.829640E-14  0.229816E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110272E+01   -0.64843754E+01    0.27348942E-01    0.10356339E-04   -0.30605726E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.369

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06076  -0.00132  -0.05919  -0.00182   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373644E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324907E+01  0.707107E+00 -0.131106E-13  0.229744E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109967E+01   -0.64843759E+01    0.27434234E-01    0.54984793E-05   -0.31416907E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.359

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06183  -0.00081  -0.06076  -0.00132   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373542E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324819E+01  0.707107E+00 -0.622010E-14  0.229682E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109699E+01   -0.64843764E+01    0.27492293E-01    0.20473925E-05   -0.31967475E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.033

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06237  -0.00028  -0.06183  -0.00081   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373432E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324723E+01  0.707107E+00  0.386857E-14  0.229614E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109409E+01   -0.64843767E+01    0.27521505E-01    0.24219242E-06   -0.32247881E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.372

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06238   0.00026  -0.06237  -0.00028   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373324E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324630E+01  0.707107E+00 -0.161395E-13  0.229548E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109114E+01   -0.64843754E+01    0.27521082E-01    0.20687621E-06   -0.32253319E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.367

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06186   0.00079  -0.06238   0.00026   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373229E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324547E+01  0.707107E+00  0.549780E-14  0.229489E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108844E+01   -0.64843730E+01    0.27490968E-01    0.19407281E-05   -0.31983859E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.017

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06082   0.00130  -0.06186   0.00079   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373151E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324479E+01  0.707107E+00  0.132956E-13  0.229441E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108636E+01   -0.64843721E+01    0.27432206E-01    0.53180714E-05   -0.31444454E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.336

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05927   0.00179  -0.06082   0.00130   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373087E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324423E+01  0.707107E+00 -0.495223E-14  0.229402E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108460E+01   -0.64843708E+01    0.27346342E-01    0.10100116E-04   -0.30644771E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.339

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05725   0.00225  -0.05927   0.00179   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373030E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324373E+01  0.707107E+00 -0.600976E-14  0.229367E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108318E+01   -0.64843717E+01    0.27235490E-01    0.15953605E-04   -0.29598934E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.053

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05478   0.00267  -0.05725   0.00225   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372981E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324331E+01  0.707107E+00  0.316056E-14  0.229336E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108181E+01   -0.64843716E+01    0.27101813E-01    0.22478155E-04   -0.28325179E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.502

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05192   0.00305  -0.05478   0.00267   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372948E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324302E+01  0.707107E+00  0.682823E-14  0.229316E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108083E+01   -0.64843710E+01    0.26947378E-01    0.29229532E-04   -0.26845496E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.709

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04871   0.00337  -0.05192   0.00305   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372943E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324297E+01  0.707107E+00 -0.145230E-13  0.229312E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108068E+01   -0.64843711E+01    0.26774860E-01    0.35749918E-04   -0.25185290E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.707

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04521   0.00364  -0.04871   0.00337   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324299E+01  0.707107E+00 -0.205927E-13  0.229314E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108083E+01   -0.64843717E+01    0.26587601E-01    0.41600102E-04   -0.23372941E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.534

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04147   0.00384  -0.04521   0.00364   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372954E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324306E+01  0.707107E+00 -0.846201E-14  0.229319E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108082E+01   -0.64843691E+01    0.26389254E-01    0.46392991E-04   -0.21439256E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.233

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03755   0.00398  -0.04147   0.00384   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372980E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324327E+01  0.707107E+00 -0.162385E-13  0.229334E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108175E+01   -0.64843713E+01    0.26183281E-01    0.49817525E-04   -0.19416865E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.843

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03354   0.00405  -0.03755   0.00398   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373026E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324367E+01  0.707107E+00 -0.744077E-14  0.229362E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108295E+01   -0.64843706E+01    0.25973446E-01    0.51655784E-04   -0.17339654E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.407

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02948   0.00406  -0.03354   0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373078E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324412E+01  0.707107E+00 -0.649755E-14  0.229394E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108441E+01   -0.64843710E+01    0.25763645E-01    0.51802058E-04   -0.15242142E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.973

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02545   0.00400  -0.02948   0.00406   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373142E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324467E+01  0.707107E+00  0.173265E-13  0.229433E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108611E+01   -0.64843712E+01    0.25557231E-01    0.50263789E-04   -0.13158848E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.578

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02151   0.00387  -0.02545   0.00400   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373217E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324532E+01  0.707107E+00 -0.378575E-14  0.229479E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108812E+01   -0.64843712E+01    0.25357158E-01    0.47155313E-04   -0.11123731E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.256

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01773   0.00369  -0.02151   0.00387   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373301E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324604E+01  0.707107E+00 -0.207630E-13  0.229530E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109044E+01   -0.64843719E+01    0.25166372E-01    0.42687448E-04   -0.91697075E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.042

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01417   0.00344  -0.01773   0.00369   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373394E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324686E+01  0.707107E+00  0.404202E-14  0.229587E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109297E+01   -0.64843716E+01    0.24987717E-01    0.37156028E-04   -0.73281666E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.969

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01089   0.00314  -0.01417   0.00344   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373495E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324773E+01  0.707107E+00 -0.712683E-14  0.229649E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109554E+01   -0.64843698E+01    0.24823781E-01    0.30920098E-04   -0.56285024E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.066

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00793   0.00279  -0.01089   0.00314   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373599E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324863E+01  0.707107E+00  0.163824E-13  0.229713E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109829E+01   -0.64843687E+01    0.24676876E-01    0.24380096E-04   -0.40976874E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.362

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00534   0.00239  -0.00793   0.00279   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373704E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324954E+01  0.707107E+00  0.690714E-14  0.229777E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110130E+01   -0.64843697E+01    0.24549209E-01    0.17951074E-04   -0.27598921E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.880

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00316   0.00196  -0.00534   0.00239   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373809E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325045E+01  0.707107E+00 -0.755023E-14  0.229842E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110423E+01   -0.64843706E+01    0.24442785E-01    0.12039872E-04   -0.16361222E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.645

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00144   0.00149  -0.00316   0.00196   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373914E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325137E+01  0.707107E+00 -0.698549E-15  0.229906E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110711E+01   -0.64843710E+01    0.24358939E-01    0.70172857E-05   -0.74388827E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.672

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00019   0.00101  -0.00144   0.00149   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374022E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325230E+01  0.707107E+00 -0.125199E-13  0.229972E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111003E+01   -0.64843713E+01    0.24298439E-01    0.31947552E-05   -0.96985900E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.970

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00057   0.00051  -0.00019   0.00101   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374127E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325322E+01  0.707107E+00  0.282330E-14  0.230037E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111290E+01   -0.64843715E+01    0.24261920E-01    0.80691415E-06    0.29463027E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.546

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00082  -0.00000   0.00057   0.00051   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374230E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325411E+01  0.707107E+00 -0.390970E-14  0.230100E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111551E+01   -0.64843696E+01    0.24249821E-01    0.20713407E-10    0.42495156E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.406

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00056  -0.00051   0.00082  -0.00000   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374323E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325492E+01  0.707107E+00  0.373646E-14  0.230157E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111783E+01   -0.64843674E+01    0.24262193E-01    0.82320793E-06    0.29198712E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.549

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00020  -0.00101   0.00056  -0.00051   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374404E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325562E+01  0.707107E+00 -0.177789E-14  0.230207E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112025E+01   -0.64843693E+01    0.24298923E-01    0.32262731E-05   -0.10222738E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.976

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00145  -0.00150  -0.00020  -0.00101   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374472E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325622E+01  0.707107E+00 -0.185674E-14  0.230249E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112239E+01   -0.64843716E+01    0.24359795E-01    0.70622714E-05   -0.75164837E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.682

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00318  -0.00196  -0.00145  -0.00150   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374530E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325673E+01  0.707107E+00  0.104595E-13  0.230285E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112391E+01   -0.64843711E+01    0.24444406E-01    0.12094265E-04   -0.16462601E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.664

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00536  -0.00239  -0.00318  -0.00196   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374583E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325719E+01  0.707107E+00  0.134653E-13  0.230318E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112533E+01   -0.64843716E+01    0.24551815E-01    0.18007451E-04   -0.27721410E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.910

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00795  -0.00279  -0.00536  -0.00239   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374628E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325758E+01  0.707107E+00  0.843047E-14  0.230346E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112666E+01   -0.64843737E+01    0.24680513E-01    0.24428392E-04   -0.41116185E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.404

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01091  -0.00314  -0.00795  -0.00279   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374666E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325791E+01  0.707107E+00 -0.667369E-14  0.230369E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112739E+01   -0.64843720E+01    0.24828400E-01    0.30948397E-04   -0.56435172E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.120

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01420  -0.00344  -0.01091  -0.00314   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374676E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325800E+01  0.707107E+00 -0.283828E-13  0.230375E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112802E+01   -0.64843764E+01    0.24993171E-01    0.37152068E-04   -0.73435050E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.032

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01776  -0.00368  -0.01420  -0.00344   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374667E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325793E+01  0.707107E+00  0.855016E-14  0.230371E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112760E+01   -0.64843751E+01    0.25172360E-01    0.42640276E-04   -0.91844720E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.111

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02154  -0.00387  -0.01776  -0.00368   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374649E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325778E+01  0.707107E+00  0.197089E-13  0.230360E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112697E+01   -0.64843737E+01    0.25363296E-01    0.47058102E-04   -0.11136937E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.327

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02547  -0.00399  -0.02154  -0.00387   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374628E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325760E+01  0.707107E+00 -0.773365E-14  0.230347E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112665E+01   -0.64843762E+01    0.25563556E-01    0.50114494E-04   -0.13169485E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.651

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02949  -0.00405  -0.02547  -0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374595E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325732E+01  0.707107E+00 -0.100447E-13  0.230327E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112550E+01   -0.64843743E+01    0.25770702E-01    0.51597579E-04   -0.15249169E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.055

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03354  -0.00404  -0.02949  -0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374533E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325678E+01  0.707107E+00 -0.176588E-14  0.230289E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112424E+01   -0.64843805E+01    0.25982064E-01    0.51390192E-04   -0.17341909E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.508

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03755  -0.00397  -0.03354  -0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374454E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325610E+01  0.707107E+00 -0.207903E-13  0.230241E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112179E+01   -0.64843805E+01    0.26193959E-01    0.49480088E-04   -0.19412931E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.966

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04144  -0.00382  -0.03755  -0.00397   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374388E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325553E+01  0.707107E+00  0.348151E-14  0.230201E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112032E+01   -0.64843868E+01    0.26402052E-01    0.45977744E-04   -0.21427376E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.381

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04516  -0.00362  -0.04144  -0.00382   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374299E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325476E+01  0.707107E+00 -0.506966E-14  0.230146E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111785E+01   -0.64843894E+01    0.26602151E-01    0.41106391E-04   -0.23351009E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.703

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04864  -0.00335  -0.04516  -0.00362   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374194E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325385E+01  0.707107E+00 -0.479050E-14  0.230082E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111487E+01   -0.64843904E+01    0.26790305E-01    0.35190473E-04   -0.25150911E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.887

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05183  -0.00302  -0.04864  -0.00335   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374104E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325307E+01  0.707107E+00 -0.112769E-13  0.230027E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111254E+01   -0.64843934E+01    0.26963142E-01    0.28629140E-04   -0.26796129E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.892

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05465  -0.00264  -0.05183  -0.00302   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373990E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325208E+01  0.707107E+00  0.134323E-13  0.229957E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110946E+01   -0.64843952E+01    0.27117795E-01    0.21868338E-04   -0.28258232E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.687

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05708  -0.00221  -0.05465  -0.00264   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373866E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325101E+01  0.707107E+00  0.175409E-14  0.229881E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110586E+01   -0.64843949E+01    0.27251644E-01    0.15369149E-04   -0.29511777E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.240

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05906  -0.00175  -0.05708  -0.00221   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373754E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325003E+01  0.707107E+00  0.155790E-13  0.229812E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110303E+01   -0.64843994E+01    0.27361978E-01    0.95795747E-05   -0.30534746E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.521

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06055  -0.00125  -0.05906  -0.00175   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373631E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324897E+01  0.707107E+00  0.163418E-14  0.229737E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109963E+01   -0.64844012E+01    0.27446436E-01    0.49044883E-05   -0.31308989E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.501

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06154  -0.00073  -0.06055  -0.00125   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373516E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324796E+01  0.707107E+00 -0.375831E-14  0.229666E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109660E+01   -0.64844048E+01    0.27503129E-01    0.16746092E-05   -0.31820613E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.159

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06201  -0.00020  -0.06154  -0.00073   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373407E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324702E+01  0.707107E+00 -0.116562E-13  0.229599E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109360E+01   -0.64844065E+01    0.27530760E-01    0.12224072E-06   -0.32060292E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.479

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06194   0.00034  -0.06201  -0.00020   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373311E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324618E+01  0.707107E+00  0.713720E-14  0.229540E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109090E+01   -0.64844075E+01    0.27528579E-01    0.36250346E-06   -0.32023480E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.454

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06133   0.00087  -0.06194   0.00034   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373224E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324543E+01  0.707107E+00 -0.113782E-13  0.229486E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108863E+01   -0.64844092E+01    0.27496125E-01    0.23841225E-05   -0.31710536E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.077

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06020   0.00139  -0.06133   0.00087   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373150E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324478E+01  0.707107E+00 -0.253424E-14  0.229441E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108651E+01   -0.64844080E+01    0.27433979E-01    0.60474691E-05   -0.31126799E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.356

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05857   0.00188  -0.06020   0.00139   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373086E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324422E+01  0.707107E+00  0.983292E-14  0.229401E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108447E+01   -0.64844048E+01    0.27344123E-01    0.11095762E-04   -0.30282492E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.313

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05646   0.00234  -0.05857   0.00188   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373034E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324377E+01  0.707107E+00 -0.300137E-14  0.229369E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108321E+01   -0.64844065E+01    0.27229228E-01    0.17179044E-04   -0.29192396E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.980

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05391   0.00276  -0.05646   0.00234   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372987E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324335E+01  0.707107E+00  0.206694E-13  0.229340E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108188E+01   -0.64844074E+01    0.27092038E-01    0.23882892E-04   -0.27875411E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.388

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05097   0.00313  -0.05391   0.00276   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372958E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324310E+01  0.707107E+00  0.113346E-13  0.229322E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108134E+01   -0.64844120E+01    0.26935227E-01    0.30757805E-04   -0.26354106E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.568

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04768   0.00345  -0.05097   0.00313   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372946E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324299E+01  0.707107E+00 -0.992777E-14  0.229314E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108084E+01   -0.64844130E+01    0.26761438E-01    0.37348159E-04   -0.24654278E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.552

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04411   0.00371  -0.04768   0.00345   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372941E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324294E+01  0.707107E+00  0.160741E-14  0.229311E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108081E+01   -0.64844168E+01    0.26573044E-01    0.43220224E-04   -0.22804515E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.365

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04030   0.00391  -0.04411   0.00371   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372950E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324302E+01  0.707107E+00  0.278355E-14  0.229316E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108093E+01   -0.64844170E+01    0.26372854E-01    0.47983437E-04   -0.20835810E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.042

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03632   0.00404  -0.04030   0.00391   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372969E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324318E+01  0.707107E+00  0.649610E-17  0.229328E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108133E+01   -0.64844164E+01    0.26164612E-01    0.51323578E-04   -0.18781097E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.626

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03225   0.00411  -0.03632   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373025E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324366E+01  0.707107E+00  0.000000E+00  0.229361E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108309E+01   -0.64844189E+01    0.25952177E-01    0.53026115E-04   -0.16674634E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.161

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02814   0.00411  -0.03225   0.00411   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373084E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324417E+01  0.707107E+00 -0.144307E-13  0.229398E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108470E+01   -0.64844180E+01    0.25739099E-01    0.52987707E-04   -0.14551371E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.688

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02407   0.00404  -0.02814   0.00411   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373149E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324473E+01  0.707107E+00  0.939390E-14  0.229437E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108643E+01   -0.64844164E+01    0.25528908E-01    0.51218555E-04   -0.12446362E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.249

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02010   0.00390  -0.02407   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373223E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324537E+01  0.707107E+00  0.225875E-13  0.229482E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108838E+01   -0.64844141E+01    0.25325381E-01    0.47843829E-04   -0.10394188E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.887

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01630   0.00370  -0.02010   0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373308E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324611E+01  0.707107E+00 -0.832269E-14  0.229535E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109075E+01   -0.64844133E+01    0.25132237E-01    0.43095710E-04   -0.84283361E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.646

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01273   0.00344  -0.01630   0.00370   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373409E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324699E+01  0.707107E+00  0.000000E+00  0.229597E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109352E+01   -0.64844130E+01    0.24952742E-01    0.37295620E-04   -0.65805821E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.563

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00944   0.00313  -0.01273   0.00344   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373507E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324783E+01  0.707107E+00  0.210717E-13  0.229656E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109615E+01   -0.64844131E+01    0.24789508E-01    0.30827958E-04   -0.48804589E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.669

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00649   0.00277  -0.00944   0.00313   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373607E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324870E+01  0.707107E+00 -0.190855E-13  0.229718E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109888E+01   -0.64844139E+01    0.24644362E-01    0.24111942E-04   -0.33548234E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.984

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00392   0.00236  -0.00649   0.00277   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373713E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324961E+01  0.707107E+00  0.152198E-13  0.229782E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110175E+01   -0.64844142E+01    0.24518567E-01    0.17571970E-04   -0.20275570E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.524

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00178   0.00192  -0.00392   0.00236   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373823E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325057E+01  0.707107E+00 -0.255443E-13  0.229850E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110476E+01   -0.64844140E+01    0.24413385E-01    0.11614806E-04   -0.91935729E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.304

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00009   0.00145  -0.00178   0.00192   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373938E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325157E+01  0.707107E+00  0.953887E-14  0.229921E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110748E+01   -0.64844090E+01    0.24330343E-01    0.66093640E-05   -0.47530300E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.340

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00111   0.00096  -0.00009   0.00145   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374047E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325252E+01  0.707107E+00 -0.129415E-13  0.229988E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111040E+01   -0.64844074E+01    0.24270781E-01    0.28673410E-05    0.57426051E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.649

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00181   0.00044   0.00111   0.00096   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374151E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325343E+01  0.707107E+00 -0.163077E-13  0.230052E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111326E+01   -0.64844060E+01    0.24235485E-01    0.62241295E-06    0.93621494E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.239

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00200  -0.00007   0.00181   0.00044   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374253E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325431E+01  0.707107E+00  0.108269E-13  0.230114E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111632E+01   -0.64844071E+01    0.24224778E-01    0.16497318E-07    0.10325254E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.115

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00167  -0.00059   0.00200  -0.00007   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374333E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325500E+01  0.707107E+00  0.122666E-13  0.230163E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111866E+01   -0.64844067E+01    0.24238734E-01    0.10918467E-05    0.86143030E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.277

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00082  -0.00110   0.00167  -0.00059   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374421E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325577E+01  0.707107E+00 -0.122127E-13  0.230218E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112100E+01   -0.64844039E+01    0.24277439E-01    0.37890186E-05    0.42522582E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.726

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00052  -0.00159   0.00082  -0.00110   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374497E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325644E+01  0.707107E+00 -0.380295E-14  0.230265E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112311E+01   -0.64844019E+01    0.24340654E-01    0.79486732E-05   -0.26971962E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.460

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00235  -0.00206  -0.00052  -0.00159   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374573E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325709E+01  0.707107E+00  0.928350E-14  0.230311E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112520E+01   -0.64844002E+01    0.24427662E-01    0.13319823E-04   -0.12130047E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.470

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00462  -0.00250  -0.00235  -0.00206   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374621E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325751E+01  0.707107E+00 -0.208714E-13  0.230341E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112637E+01   -0.64843970E+01    0.24537340E-01    0.19574025E-04   -0.23903134E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.742

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00732  -0.00289  -0.00462  -0.00250   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374658E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325784E+01  0.707107E+00  0.642814E-14  0.230364E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112745E+01   -0.64843958E+01    0.24668027E-01    0.26325013E-04   -0.37835998E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.259

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01039  -0.00325  -0.00732  -0.00289   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374680E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325803E+01  0.707107E+00  0.648192E-14  0.230378E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112813E+01   -0.64843941E+01    0.24817596E-01    0.33153983E-04   -0.53713615E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.994

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01379  -0.00355  -0.01039  -0.00325   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374698E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325820E+01  0.707107E+00  0.130679E-13  0.230389E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112849E+01   -0.64843896E+01    0.24983922E-01    0.39636098E-04   -0.71289895E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.925

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01746  -0.00380  -0.01379  -0.00355   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374692E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325815E+01  0.707107E+00  0.104192E-13  0.230386E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112845E+01   -0.64843875E+01    0.25164785E-01    0.45363025E-04   -0.90291183E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.023

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02136  -0.00399  -0.01746  -0.00380   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374675E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325800E+01  0.707107E+00 -0.126389E-13  0.230375E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112801E+01   -0.64843842E+01    0.25357939E-01    0.49969442E-04   -0.11041991E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.265

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02541  -0.00411  -0.02136  -0.00399   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374643E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325773E+01  0.707107E+00  0.162566E-14  0.230356E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112708E+01   -0.64843804E+01    0.25561180E-01    0.53150753E-04   -0.13135827E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.623

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02955  -0.00417  -0.02541  -0.00411   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374603E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325738E+01  0.707107E+00 -0.482766E-14  0.230332E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112588E+01   -0.64843774E+01    0.25771747E-01    0.54683635E-04   -0.15277191E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.067

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03371  -0.00416  -0.02955  -0.00417   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374551E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325693E+01  0.707107E+00 -0.157022E-13  0.230300E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112444E+01   -0.64843759E+01    0.25986062E-01    0.54446832E-04   -0.17431437E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.554

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03784  -0.00408  -0.03371  -0.00416   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374478E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325631E+01  0.707107E+00 -0.218416E-14  0.230256E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112260E+01   -0.64843757E+01    0.26199911E-01    0.52437700E-04   -0.19563308E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.035

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04185  -0.00394  -0.03784  -0.00408   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374405E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325567E+01  0.707107E+00  0.000000E+00  0.230211E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112064E+01   -0.64843744E+01    0.26409186E-01    0.48777466E-04   -0.21637622E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.464

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04568  -0.00373  -0.04185  -0.00394   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374314E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325489E+01  0.707107E+00 -0.116534E-13  0.230156E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111819E+01   -0.64843723E+01    0.26610179E-01    0.43699454E-04   -0.23619950E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.796

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04927  -0.00346  -0.04568  -0.00373   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374211E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325399E+01  0.707107E+00 -0.128230E-13  0.230092E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111535E+01   -0.64843693E+01    0.26799331E-01    0.37533934E-04   -0.25477226E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.991

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05256  -0.00312  -0.04927  -0.00346   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374104E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325307E+01  0.707107E+00 -0.139043E-13  0.230027E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111242E+01   -0.64843660E+01    0.26973301E-01    0.30686780E-04   -0.27178334E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.010

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05550  -0.00274  -0.05256  -0.00312   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373994E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325212E+01  0.707107E+00 -0.218324E-13  0.229959E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110943E+01   -0.64843633E+01    0.27129118E-01    0.23612171E-04   -0.28694654E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.818

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05802  -0.00231  -0.05550  -0.00274   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373889E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325121E+01  0.707107E+00  0.229123E-13  0.229895E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110661E+01   -0.64843612E+01    0.27264245E-01    0.16781467E-04   -0.30000554E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.387

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06010  -0.00184  -0.05802  -0.00231   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373778E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325024E+01  0.707107E+00  0.628763E-14  0.229827E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110329E+01   -0.64843571E+01    0.27376190E-01    0.10652039E-04   -0.31073805E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.686

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06169  -0.00134  -0.06010  -0.00184   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373659E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324921E+01  0.707107E+00 -0.211859E-13  0.229754E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110030E+01   -0.64843582E+01    0.27462280E-01    0.56393935E-05   -0.31895991E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.685

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06277  -0.00081  -0.06169  -0.00134   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373545E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324822E+01  0.707107E+00  0.212515E-13  0.229684E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109727E+01   -0.64843578E+01    0.27520330E-01    0.20875828E-05   -0.32452951E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.358

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06331  -0.00028  -0.06277  -0.00081   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373436E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324727E+01  0.707107E+00  0.000000E+00  0.229617E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109402E+01   -0.64843537E+01    0.27549025E-01    0.24044731E-06   -0.32735136E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.691

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06332   0.00027  -0.06331  -0.00028   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373337E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324641E+01  0.707107E+00  0.172777E-13  0.229556E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109160E+01   -0.64843547E+01    0.27547698E-01    0.22270005E-06   -0.32737825E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.676

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06278   0.00080  -0.06332   0.00027   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373248E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324563E+01  0.707107E+00 -0.609041E-14  0.229501E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108916E+01   -0.64843529E+01    0.27516494E-01    0.20303574E-05   -0.32461238E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.314

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06172   0.00133  -0.06278   0.00080   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373168E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324494E+01  0.707107E+00 -0.155025E-13  0.229452E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108689E+01   -0.64843505E+01    0.27456475E-01    0.55317598E-05   -0.31910505E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.617

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06014   0.00183  -0.06172   0.00133   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373098E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324433E+01  0.707107E+00  0.544813E-14  0.229409E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108486E+01   -0.64843486E+01    0.27369257E-01    0.10479829E-04   -0.31095502E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.605

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05808   0.00229  -0.06014   0.00183   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373039E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324381E+01  0.707107E+00 -0.708012E-15  0.229372E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108329E+01   -0.64843490E+01    0.27256643E-01    0.16531756E-04   -0.30030575E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.298

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05557   0.00272  -0.05808   0.00229   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372990E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324339E+01  0.707107E+00 -0.219734E-13  0.229342E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108193E+01   -0.64843488E+01    0.27120474E-01    0.23272608E-04   -0.28734250E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.718

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05266   0.00310  -0.05557   0.00272   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372961E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324312E+01  0.707107E+00 -0.694364E-16  0.229324E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108128E+01   -0.64843506E+01    0.26963136E-01    0.30241421E-04   -0.27228926E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.892

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04940   0.00343  -0.05266   0.00310   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372944E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324298E+01  0.707107E+00  0.287008E-13  0.229313E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108082E+01   -0.64843506E+01    0.26787668E-01    0.36965922E-04   -0.25540486E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.856

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04583   0.00370  -0.04940   0.00343   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372943E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324297E+01  0.707107E+00  0.661832E-16  0.229312E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108070E+01   -0.64843497E+01    0.26597359E-01    0.42994946E-04   -0.23697797E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.648

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04203   0.00390  -0.04583   0.00370   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372958E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324309E+01  0.707107E+00 -0.650967E-14  0.229321E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108102E+01   -0.64843490E+01    0.26395747E-01    0.47929169E-04   -0.21732165E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.308

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03806   0.00405  -0.04203   0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.372987E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324334E+01  0.707107E+00  0.716427E-14  0.229339E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108194E+01   -0.64843503E+01    0.26186689E-01    0.51447938E-04   -0.19676759E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.882

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03397   0.00412  -0.03806   0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373030E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324370E+01  0.707107E+00 -0.148210E-13  0.229365E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108305E+01   -0.64843503E+01    0.25974208E-01    0.53332264E-04   -0.17565970E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.416

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02985   0.00412  -0.03397   0.00412   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373084E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324417E+01  0.707107E+00 -0.714577E-14  0.229397E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108443E+01   -0.64843506E+01    0.25762073E-01    0.53476977E-04   -0.15434756E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.955

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02576   0.00406  -0.02985   0.00412   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373146E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324471E+01  0.707107E+00  0.124159E-13  0.229435E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108619E+01   -0.64843529E+01    0.25553556E-01    0.51892204E-04   -0.13318018E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.535

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02176   0.00394  -0.02576   0.00406   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373220E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324534E+01  0.707107E+00  0.711869E-14  0.229480E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65108806E+01   -0.64843533E+01    0.25351620E-01    0.48696117E-04   -0.11250060E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.192

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01792   0.00375  -0.02176   0.00394   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373302E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324606E+01  0.707107E+00  0.163741E-13  0.229531E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109036E+01   -0.64843554E+01    0.25159169E-01    0.44106138E-04   -0.92641072E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.958

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01430   0.00350  -0.01792   0.00375   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373396E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324687E+01  0.707107E+00 -0.870152E-14  0.229588E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109301E+01   -0.64843578E+01    0.24978956E-01    0.38424340E-04   -0.73918216E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.867

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01095   0.00319  -0.01430   0.00350   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373496E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324774E+01  0.707107E+00 -0.165738E-13  0.229650E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109568E+01   -0.64843584E+01    0.24813595E-01    0.32017310E-04   -0.56628537E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.948

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00794   0.00284  -0.01095   0.00319   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373600E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324864E+01  0.707107E+00  0.642267E-14  0.229713E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65109849E+01   -0.64843593E+01    0.24665571E-01    0.25293785E-04   -0.41044105E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.230

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00530   0.00244  -0.00794   0.00284   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373705E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.324955E+01  0.707107E+00  0.555765E-14  0.229778E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110140E+01   -0.64843611E+01    0.24537216E-01    0.18678957E-04   -0.27408469E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.741

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00308   0.00200  -0.00530   0.00244   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373811E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325047E+01  0.707107E+00  0.000000E+00  0.229843E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110407E+01   -0.64843612E+01    0.24430572E-01    0.12588258E-04   -0.15932816E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.503

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00131   0.00153  -0.00308   0.00200   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.373916E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325138E+01  0.707107E+00 -0.326891E-14  0.229907E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65110703E+01   -0.64843647E+01    0.24346969E-01    0.73999356E-05   -0.67926144E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.533

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00002   0.00104  -0.00131   0.00153   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374022E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325230E+01  0.707107E+00 -0.156581E-13  0.229973E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111002E+01   -0.64843684E+01    0.24287040E-01    0.34299933E-05   -0.12542193E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.838

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00077   0.00054  -0.00002   0.00104   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374125E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325319E+01  0.707107E+00 -0.932956E-14  0.230035E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111281E+01   -0.64843710E+01    0.24251223E-01    0.91525558E-06    0.39701560E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.422

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00105   0.00003   0.00077   0.00054   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374221E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325403E+01  0.707107E+00  0.000000E+00  0.230095E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111541E+01   -0.64843729E+01    0.24239810E-01    0.23055815E-08    0.54351870E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.290

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00082  -0.00049   0.00105   0.00003   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374313E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325483E+01  0.707107E+00  0.149854E-13  0.230151E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65111800E+01   -0.64843756E+01    0.24252780E-01    0.73993724E-06    0.42508925E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.440

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00008  -0.00099   0.00082  -0.00049   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374392E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325552E+01  0.707107E+00  0.948565E-14  0.230200E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112005E+01   -0.64843758E+01    0.24289979E-01    0.30773398E-05    0.43861212E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.872

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00115  -0.00148   0.00008  -0.00099   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   23 steps

  >Const_coord
   cc> R    0.90000   0.90000 -0.374467E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.325618E+01  0.707107E+00 -0.117703E-13  0.230246E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.65112197E+01   -0.64843759E+01    0.24351304E-01    0.68668773E-05   -0.59404480E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.583

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00286  -0.00194  -0.00115  -0.00148   0.00015

           RANDOM_SEED =            789101               12                0

