                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               12                0

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

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325527E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141536E+01  0.707107E+00  0.410453E-14  0.100081E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188804E+01   -0.67335357E+01    0.24435654E-01    0.14176128E-04   -0.13214011E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.562

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00490  -0.00256  -0.00256  -0.00212   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325533E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141539E+01  0.707107E+00 -0.115331E-13  0.100083E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188808E+01   -0.67335355E+01    0.24550116E-01    0.20554371E-04   -0.25315077E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.891

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00765  -0.00295  -0.00490  -0.00256   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325503E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141526E+01  0.707107E+00  0.103221E-13  0.100074E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188791E+01   -0.67335361E+01    0.24686110E-01    0.27366718E-04   -0.39554111E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.469

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01077  -0.00330  -0.00765  -0.00295   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325469E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141512E+01  0.707107E+00  0.000000E+00  0.100064E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188774E+01   -0.67335369E+01    0.24841433E-01    0.34180828E-04   -0.55707347E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.271

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01422  -0.00359  -0.01077  -0.00330   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325413E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141487E+01  0.707107E+00  0.844224E-14  0.100047E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188736E+01   -0.67335368E+01    0.25013455E-01    0.40561609E-04   -0.73519219E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.267

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01793  -0.00383  -0.01422  -0.00359   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325348E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141459E+01  0.707107E+00 -0.153016E-13  0.100027E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188695E+01   -0.67335361E+01    0.25199403E-01    0.46101526E-04   -0.92706688E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.425

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02185  -0.00401  -0.01793  -0.00383   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325250E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141417E+01  0.707107E+00 -0.603321E-14  0.999966E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188638E+01   -0.67335352E+01    0.25396511E-01    0.50443461E-04   -0.11296381E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.712

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02591  -0.00412  -0.02185  -0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325159E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141377E+01  0.707107E+00  0.113525E-13  0.999688E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188577E+01   -0.67335327E+01    0.25601972E-01    0.53304022E-04   -0.13396627E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    297.097

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03005  -0.00416  -0.02591  -0.00412   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325051E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141330E+01  0.707107E+00 -0.138883E-13  0.999357E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188514E+01   -0.67335306E+01    0.25812704E-01    0.54489165E-04   -0.15537602E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.542

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03420  -0.00414  -0.03005  -0.00416   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324940E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141283E+01  0.707107E+00 -0.106236E-13  0.999021E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188453E+01   -0.67335283E+01    0.26025357E-01    0.53912449E-04   -0.17684637E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    302.010

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03830  -0.00405  -0.03420  -0.00414   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324821E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141231E+01  0.707107E+00 -0.148216E-13  0.998656E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188371E+01   -0.67335245E+01    0.26236820E-01    0.51599659E-04   -0.19802743E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.464

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04227  -0.00390  -0.03830  -0.00405   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324687E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141173E+01  0.707107E+00 -0.134224E-13  0.998245E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188285E+01   -0.67335218E+01    0.26444003E-01    0.47686371E-04   -0.21857131E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.868

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04606  -0.00367  -0.04227  -0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324530E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141105E+01  0.707107E+00  0.326586E-14  0.997762E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188207E+01   -0.67335217E+01    0.26643416E-01    0.42413369E-04   -0.23813713E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    309.182

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04959  -0.00339  -0.04606  -0.00367   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324369E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141035E+01  0.707107E+00  0.768349E-14  0.997269E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188097E+01   -0.67335189E+01    0.26831037E-01    0.36117783E-04   -0.25639685E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    311.359

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05281  -0.00305  -0.04959  -0.00339   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324199E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140962E+01  0.707107E+00  0.339131E-14  0.996748E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187987E+01   -0.67335162E+01    0.27002651E-01    0.29215650E-04   -0.27304178E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.351

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05566  -0.00266  -0.05281  -0.00305   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324041E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140893E+01  0.707107E+00 -0.123276E-13  0.996263E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187918E+01   -0.67335161E+01    0.27154528E-01    0.22172659E-04   -0.28778960E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.113

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05810  -0.00222  -0.05566  -0.00266   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323878E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140822E+01  0.707107E+00 -0.483716E-14  0.995764E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187828E+01   -0.67335132E+01    0.27283826E-01    0.15466768E-04   -0.30039046E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.614

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06008  -0.00174  -0.05810  -0.00222   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323738E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140762E+01  0.707107E+00 -0.456576E-14  0.995335E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187745E+01   -0.67335098E+01    0.27388796E-01    0.95514590E-05   -0.31063165E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.832

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06157  -0.00124  -0.06008  -0.00174   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323611E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140706E+01  0.707107E+00  0.132112E-13  0.994943E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187664E+01   -0.67335069E+01    0.27468339E-01    0.48229152E-05   -0.31834048E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.755

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06255  -0.00071  -0.06157  -0.00124   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323501E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140659E+01  0.707107E+00  0.155316E-13  0.994607E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187592E+01   -0.67335054E+01    0.27521227E-01    0.15980424E-05   -0.32338611E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.369

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06299  -0.00017  -0.06255  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323406E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140617E+01  0.707107E+00 -0.259754E-14  0.994313E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187541E+01   -0.67335064E+01    0.27546086E-01    0.96125171E-07   -0.32568153E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.657

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06289   0.00037  -0.06299  -0.00017   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323325E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140582E+01  0.707107E+00 -0.492136E-14  0.994066E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187493E+01   -0.67335070E+01    0.27541425E-01    0.42247547E-06   -0.32518584E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.603

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06226   0.00090  -0.06289   0.00037   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323270E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140558E+01  0.707107E+00  0.590575E-14  0.993895E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187454E+01   -0.67335063E+01    0.27506578E-01    0.25562230E-05   -0.32190671E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.199

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06110   0.00142  -0.06226   0.00090   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323221E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140536E+01  0.707107E+00 -0.256498E-14  0.993742E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187422E+01   -0.67335056E+01    0.27442244E-01    0.63480248E-05   -0.31590146E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.452

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05943   0.00192  -0.06110   0.00142   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323199E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140527E+01  0.707107E+00 -0.821851E-14  0.993676E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187413E+01   -0.67335050E+01    0.27349889E-01    0.11531372E-04   -0.30727593E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.380

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05728   0.00238  -0.05943   0.00192   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323192E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140524E+01  0.707107E+00  0.364992E-14  0.993653E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187405E+01   -0.67335036E+01    0.27231654E-01    0.17743508E-04   -0.29618206E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.008

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05470   0.00279  -0.05728   0.00238   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323216E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140534E+01  0.707107E+00  0.182917E-13  0.993725E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187403E+01   -0.67335011E+01    0.27090278E-01    0.24553720E-04   -0.28281433E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.368

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05172   0.00317  -0.05470   0.00279   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323250E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140549E+01  0.707107E+00 -0.162375E-14  0.993829E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187433E+01   -0.67335017E+01    0.26928866E-01    0.31496656E-04   -0.26740534E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.495

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04839   0.00348  -0.05172   0.00317   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323321E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140579E+01  0.707107E+00  0.111410E-14  0.994045E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187468E+01   -0.67335013E+01    0.26750693E-01    0.38105276E-04   -0.25022063E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.427

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04478   0.00374  -0.04839   0.00348   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323380E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140605E+01  0.707107E+00 -0.185886E-14  0.994225E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187498E+01   -0.67335015E+01    0.26558786E-01    0.43942917E-04   -0.23155332E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.200

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04095   0.00393  -0.04478   0.00374   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323480E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140648E+01  0.707107E+00  0.193995E-13  0.994530E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187562E+01   -0.67335024E+01    0.26356144E-01    0.48625331E-04   -0.21171912E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.848

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03695   0.00406  -0.04095   0.00393   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323559E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140682E+01  0.707107E+00 -0.248294E-15  0.994772E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187605E+01   -0.67335021E+01    0.26146298E-01    0.51847964E-04   -0.19105142E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.413

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03286   0.00412  -0.03695   0.00406   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323702E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140744E+01  0.707107E+00 -0.746663E-14  0.995209E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187676E+01   -0.67335004E+01    0.25932767E-01    0.53407309E-04   -0.16989546E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.935

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02874   0.00411  -0.03286   0.00412   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323819E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140794E+01  0.707107E+00  0.151875E-13  0.995567E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187750E+01   -0.67335000E+01    0.25719148E-01    0.53209339E-04   -0.14860256E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.456

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02466   0.00404  -0.02874   0.00411   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323974E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140862E+01  0.707107E+00 -0.187988E-14  0.996043E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187853E+01   -0.67335005E+01    0.25509565E-01    0.51278800E-04   -0.12752416E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    296.024

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02070   0.00390  -0.02466   0.00404   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324088E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140911E+01  0.707107E+00 -0.227979E-14  0.996394E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187891E+01   -0.67334975E+01    0.25307915E-01    0.47760354E-04   -0.10700509E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.684

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01690   0.00369  -0.02070   0.00390   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324248E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140980E+01  0.707107E+00 -0.377808E-14  0.996882E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187982E+01   -0.67334979E+01    0.25117221E-01    0.42899923E-04   -0.87377138E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.471

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01334   0.00343  -0.01690   0.00369   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324361E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141030E+01  0.707107E+00 -0.735668E-14  0.997230E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188054E+01   -0.67334993E+01    0.24939760E-01    0.37022316E-04   -0.68954056E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.412

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01006   0.00312  -0.01334   0.00343   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324523E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141100E+01  0.707107E+00 -0.174643E-13  0.997727E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188189E+01   -0.67335037E+01    0.24777581E-01    0.30506530E-04   -0.52027829E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.530

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00713   0.00275  -0.01006   0.00312   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324667E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141162E+01  0.707107E+00  0.000000E+00  0.998169E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188273E+01   -0.67335036E+01    0.24632709E-01    0.23766251E-04   -0.36865305E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.849

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00458   0.00234  -0.00713   0.00275   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324812E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141225E+01  0.707107E+00  0.378080E-14  0.998612E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188337E+01   -0.67335009E+01    0.24507069E-01    0.17224710E-04   -0.23704854E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.391

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00247   0.00190  -0.00458   0.00234   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324948E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141284E+01  0.707107E+00  0.213220E-13  0.999030E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188398E+01   -0.67334982E+01    0.24402601E-01    0.11291521E-04   -0.12753204E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.179

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00081   0.00142  -0.00247   0.00190   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325077E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141340E+01  0.707107E+00 -0.147561E-13  0.999426E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188509E+01   -0.67335009E+01    0.24321154E-01    0.63383314E-05   -0.41822509E-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>   0.00036   0.00092  -0.00081   0.00142   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325182E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141386E+01  0.707107E+00 -0.176217E-13  0.999748E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188559E+01   -0.67334997E+01    0.24264241E-01    0.26755724E-05    0.18739918E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.573

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00103   0.00041   0.00036   0.00092   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325281E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141429E+01  0.707107E+00  0.190197E-13  0.100005E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188603E+01   -0.67334988E+01    0.24232538E-01    0.53116940E-06    0.53218766E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.205

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00118  -0.00011   0.00103   0.00041   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325362E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141464E+01  0.707107E+00 -0.174920E-13  0.100030E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188664E+01   -0.67335009E+01    0.24225955E-01    0.35663554E-07    0.61092376E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.129

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00082  -0.00062   0.00118  -0.00011   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325432E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141495E+01  0.707107E+00  0.194813E-13  0.100052E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188720E+01   -0.67335028E+01    0.24244169E-01    0.12170066E-05    0.42252429E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.340

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00006  -0.00113   0.00082  -0.00062   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325491E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141520E+01  0.707107E+00 -0.833974E-14  0.100070E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188727E+01   -0.67335003E+01    0.24286800E-01    0.40011573E-05   -0.30013814E-05

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.835

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00143  -0.00162  -0.00006  -0.00113   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325529E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141537E+01  0.707107E+00  0.185679E-13  0.100082E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188734E+01   -0.67334986E+01    0.24353399E-01    0.82169082E-05   -0.73967582E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.608

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00328  -0.00208  -0.00143  -0.00162   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325553E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141547E+01  0.707107E+00  0.556001E-14  0.100089E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188778E+01   -0.67335011E+01    0.24443264E-01    0.13604829E-04   -0.16955033E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.651

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00558  -0.00251  -0.00328  -0.00208   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325549E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141546E+01  0.707107E+00 -0.306506E-14  0.100088E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188781E+01   -0.67335014E+01    0.24555403E-01    0.19831817E-04   -0.28827098E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    284.952

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00828  -0.00290  -0.00558  -0.00251   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325527E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141536E+01  0.707107E+00  0.119052E-13  0.100081E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188754E+01   -0.67335000E+01    0.24688777E-01    0.26509221E-04   -0.42828435E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    286.500

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01136  -0.00325  -0.00828  -0.00290   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325489E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141520E+01  0.707107E+00  0.182861E-14  0.100070E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188765E+01   -0.67335040E+01    0.24841912E-01    0.33212520E-04   -0.58739591E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    288.277

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01476  -0.00355  -0.01136  -0.00325   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325434E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141496E+01  0.707107E+00 -0.152776E-13  0.100053E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188724E+01   -0.67335044E+01    0.25012496E-01    0.39509409E-04   -0.76308597E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    290.256

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01842  -0.00378  -0.01476  -0.00355   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325365E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141466E+01  0.707107E+00  0.165225E-13  0.100032E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188674E+01   -0.67335048E+01    0.25197725E-01    0.44990381E-04   -0.95254780E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    292.406

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02229  -0.00396  -0.01842  -0.00378   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325280E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141430E+01  0.707107E+00  0.122964E-13  0.100006E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188627E+01   -0.67335061E+01    0.25394616E-01    0.49295859E-04   -0.11527337E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    294.690

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02631  -0.00407  -0.02229  -0.00396   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325177E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141385E+01  0.707107E+00  0.196080E-13  0.999746E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188576E+01   -0.67335076E+01    0.25599953E-01    0.52139600E-04   -0.13604043E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    297.073

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03041  -0.00412  -0.02631  -0.00407   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325055E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141333E+01  0.707107E+00 -0.323929E-13  0.999372E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188494E+01   -0.67335065E+01    0.25810401E-01    0.53329439E-04   -0.15721810E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    299.515

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03452  -0.00410  -0.03041  -0.00412   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324924E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141276E+01  0.707107E+00 -0.614688E-14  0.998969E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188400E+01   -0.67335043E+01    0.26022897E-01    0.52779121E-04   -0.17846015E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    301.981

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03857  -0.00401  -0.03452  -0.00410   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324776E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141212E+01  0.707107E+00 -0.363003E-14  0.998517E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188323E+01   -0.67335053E+01    0.26234716E-01    0.50510716E-04   -0.19941696E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    304.439

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04250  -0.00385  -0.03857  -0.00401   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324631E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141149E+01  0.707107E+00  0.190228E-13  0.998071E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188242E+01   -0.67335070E+01    0.26442917E-01    0.46653263E-04   -0.21974005E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    306.855

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04624  -0.00363  -0.04250  -0.00385   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324472E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141080E+01  0.707107E+00 -0.229274E-13  0.997585E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188122E+01   -0.67335067E+01    0.26644021E-01    0.41442393E-04   -0.23908688E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    309.189

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04973  -0.00335  -0.04624  -0.00363   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324332E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141019E+01  0.707107E+00  0.290546E-14  0.997154E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188073E+01   -0.67335135E+01    0.26833936E-01    0.35211291E-04   -0.25712659E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    311.393

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05291  -0.00300  -0.04973  -0.00335   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324177E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140952E+01  0.707107E+00 -0.255152E-14  0.996679E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187950E+01   -0.67335137E+01    0.27008335E-01    0.28375845E-04   -0.27354674E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    313.417

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05571  -0.00261  -0.05291  -0.00300   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324051E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140897E+01  0.707107E+00  0.369840E-14  0.996293E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187872E+01   -0.67335159E+01    0.27163047E-01    0.21404249E-04   -0.28806043E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    315.212

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05810  -0.00217  -0.05571  -0.00261   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323900E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140832E+01  0.707107E+00 -0.180324E-13  0.995832E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187808E+01   -0.67335199E+01    0.27294797E-01    0.14783372E-04   -0.30041314E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.741

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06003  -0.00169  -0.05810  -0.00217   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323776E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140778E+01  0.707107E+00 -0.554224E-14  0.995451E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187736E+01   -0.67335212E+01    0.27401512E-01    0.89751233E-05   -0.31038813E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.979

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06147  -0.00118  -0.06003  -0.00169   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323642E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140720E+01  0.707107E+00 -0.118472E-13  0.995039E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187624E+01   -0.67335194E+01    0.27481759E-01    0.43844154E-05   -0.31780985E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.911

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06238  -0.00065  -0.06147  -0.00118   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323515E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140664E+01  0.707107E+00 -0.971399E-14  0.994648E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187562E+01   -0.67335229E+01    0.27534340E-01    0.13324131E-05   -0.32254627E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.521

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06276  -0.00011  -0.06238  -0.00065   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323397E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140613E+01  0.707107E+00 -0.114505E-13  0.994286E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187531E+01   -0.67335294E+01    0.27558012E-01    0.37260698E-07   -0.32451091E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.796

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06260   0.00044  -0.06276  -0.00011   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323300E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140571E+01  0.707107E+00 -0.149219E-14  0.993987E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187425E+01   -0.67335273E+01    0.27551773E-01    0.59795109E-06   -0.32366482E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.723

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06189   0.00097  -0.06260   0.00044   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323225E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140538E+01  0.707107E+00 -0.427097E-14  0.993755E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187429E+01   -0.67335344E+01    0.27515178E-01    0.29842783E-05   -0.32001826E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    319.298

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.06066   0.00150  -0.06189   0.00097   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323175E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140517E+01  0.707107E+00 -0.109539E-13  0.993604E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187377E+01   -0.67335337E+01    0.27448815E-01    0.70358836E-05   -0.31363144E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    318.528

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05891   0.00199  -0.06066   0.00150   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323157E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140508E+01  0.707107E+00 -0.783412E-14  0.993545E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187362E+01   -0.67335344E+01    0.27354301E-01    0.12474241E-04   -0.30461352E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    317.432

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05669   0.00245  -0.05891   0.00199   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323156E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140508E+01  0.707107E+00  0.488374E-14  0.993542E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187330E+01   -0.67335318E+01    0.27233479E-01    0.18924925E-04   -0.29311999E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    316.029

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05403   0.00287  -0.05669   0.00245   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323182E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140519E+01  0.707107E+00 -0.279244E-13  0.993620E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187349E+01   -0.67335320E+01    0.27088514E-01    0.25942057E-04   -0.27934962E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    314.347

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.05097   0.00324  -0.05403   0.00287   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323225E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140537E+01  0.707107E+00  0.130288E-13  0.993750E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187411E+01   -0.67335352E+01    0.26922749E-01    0.33041524E-04   -0.26354087E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    312.424

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04757   0.00356  -0.05097   0.00324   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323278E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140561E+01  0.707107E+00 -0.120555E-14  0.993915E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187427E+01   -0.67335333E+01    0.26740072E-01    0.39743101E-04   -0.24596646E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    310.304

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.04389   0.00381  -0.04757   0.00356   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323349E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140591E+01  0.707107E+00 -0.190454E-13  0.994129E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187465E+01   -0.67335335E+01    0.26544363E-01    0.45602379E-04   -0.22692691E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    308.033

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03999   0.00400  -0.04389   0.00381   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323432E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140627E+01  0.707107E+00  0.116041E-13  0.994382E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187544E+01   -0.67335379E+01    0.26339228E-01    0.50242335E-04   -0.20674420E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    305.652

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03593   0.00412  -0.03999   0.00400   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323526E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140668E+01  0.707107E+00  0.320503E-13  0.994672E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187587E+01   -0.67335380E+01    0.26127653E-01    0.53369999E-04   -0.18575582E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    303.197

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.03178   0.00418  -0.03593   0.00412   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323639E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140717E+01  0.707107E+00 -0.188211E-13  0.995017E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187649E+01   -0.67335385E+01    0.25912625E-01    0.54789488E-04   -0.16430986E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    300.702

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02761   0.00416  -0.03178   0.00418   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323762E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140770E+01  0.707107E+00  0.135720E-13  0.995392E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187722E+01   -0.67335386E+01    0.25697624E-01    0.54415304E-04   -0.14276007E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    298.207

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.02349   0.00408  -0.02761   0.00416   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.323898E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140829E+01  0.707107E+00  0.101396E-13  0.995808E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187815E+01   -0.67335396E+01    0.25486372E-01    0.52281582E-04   -0.12146021E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    295.755

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01949   0.00393  -0.02349   0.00408   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324041E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140891E+01  0.707107E+00 -0.181263E-13  0.996248E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187890E+01   -0.67335378E+01    0.25282372E-01    0.48537965E-04   -0.10075784E-02

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    293.388

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01566   0.00372  -0.01949   0.00393   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324193E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.140956E+01  0.707107E+00 -0.569648E-14  0.996713E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67187963E+01   -0.67335351E+01    0.25088707E-01    0.43436867E-04   -0.80988596E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    291.141

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.01208   0.00345  -0.01566   0.00372   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324342E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141021E+01  0.707107E+00 -0.223998E-14  0.997170E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188072E+01   -0.67335357E+01    0.24908049E-01    0.37313285E-04   -0.62471134E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    289.044

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00880   0.00312  -0.01208   0.00345   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324501E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141090E+01  0.707107E+00 -0.139030E-13  0.997659E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188164E+01   -0.67335334E+01    0.24743098E-01    0.30562727E-04   -0.45502695E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    287.130

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00587   0.00274  -0.00880   0.00312   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324654E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141157E+01  0.707107E+00  0.776638E-14  0.998127E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188236E+01   -0.67335295E+01    0.24596471E-01    0.23619824E-04   -0.30354689E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    285.428

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00334   0.00232  -0.00587   0.00274   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324799E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141219E+01  0.707107E+00 -0.566966E-14  0.998571E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188327E+01   -0.67335282E+01    0.24470389E-01    0.16928822E-04   -0.17268375E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.965

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00125   0.00186  -0.00334   0.00232   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.324931E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141277E+01  0.707107E+00 -0.542699E-14  0.998978E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188430E+01   -0.67335291E+01    0.24366681E-01    0.10915485E-04   -0.64512091E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.762

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00037   0.00138  -0.00125   0.00186   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325052E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141329E+01  0.707107E+00 -0.317413E-13  0.999349E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188473E+01   -0.67335249E+01    0.24286591E-01    0.59598205E-05    0.19261627E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.832

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00150   0.00087   0.00037   0.00138   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325160E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141376E+01  0.707107E+00  0.115252E-13  0.999681E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188512E+01   -0.67335211E+01    0.24230820E-01    0.23725008E-05    0.77319574E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.185

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00210   0.00035   0.00150   0.00087   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325254E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141417E+01  0.707107E+00 -0.228851E-13  0.999971E+00

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188603E+01   -0.67335229E+01    0.24199674E-01    0.37794816E-06    0.10874408E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    280.824

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00219  -0.00018   0.00210   0.00035   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325336E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141453E+01  0.707107E+00  0.873073E-15  0.100022E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188659E+01   -0.67335213E+01    0.24193313E-01    0.10326807E-06    0.11302266E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    280.750

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00174  -0.00071   0.00219  -0.00018   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325404E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141482E+01  0.707107E+00  0.111674E-13  0.100043E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188685E+01   -0.67335171E+01    0.24212111E-01    0.15726394E-05    0.90050638E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    280.968

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>   0.00078  -0.00122   0.00174  -0.00071   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325461E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141507E+01  0.707107E+00 -0.113525E-13  0.100061E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188722E+01   -0.67335149E+01    0.24256421E-01    0.47044098E-05    0.40137326E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    281.482

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00070  -0.00172   0.00078  -0.00122   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325506E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141527E+01  0.707107E+00 -0.284392E-14  0.100074E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188768E+01   -0.67335150E+01    0.24326032E-01    0.93126254E-05   -0.35988170E-04

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    282.290

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00265  -0.00219  -0.00070  -0.00172   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325540E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141542E+01  0.707107E+00 -0.659729E-14  0.100085E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188776E+01   -0.67335125E+01    0.24420126E-01    0.15116728E-04   -0.13718043E-03

  >Temperature
               T_sim     T_inst
   tmprt>    300.000    283.382

  >Thermostat:
           s(n+1) sdot(n+1)      s(n)   sdot(n)        Qs
   s_b>  -0.00507  -0.00263  -0.00265  -0.00219   0.00015

           RANDOM_SEED =            789101               12                0

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

  SHAKE converged in   22 steps

  >Const_coord
   cc> R    0.80000   0.80000 -0.325557E-08

  >Blue_moon
        lambda        |z|^(-1/2)    GkT           |z|^(-1/2)*(lambda+GkT)
   b_m>  0.141549E+01  0.707107E+00 -0.783349E-14  0.100090E+01

  >Energies
                    E_tot             E_pot             E_kin               EPS                ES
   e_b>   -0.67188786E+01   -0.67335114E+01    0.24537188E-01    0.21757936E-04   -0.26189122E-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>  -0.00789  -0.00303  -0.00507  -0.00263   0.00015

           RANDOM_SEED =            789101               12                0

