
Run the sample 1 now @ T/K: 300 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.170. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.603
Elapsed time: 00:00:00.318. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742829173e-07
Q_N      =   4.8851979663e-10
Q_NH     =   1.2278667527e-06
Q_NH2    =   9.9999840406e-01
Q_v      =   1.5688480148e-10
P_H2     =   7.5000000000e-02
P_N2     =   2.5000000000e-02
P_NH3    =   1.3420596873e-27
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163395438182876e-17     1.2163395436568749e-17     1.6141261265339935e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804204249298927e-28     3.1499146286090737e-37     5.3804204217799782e-28     5.8544024069459538e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.1257647722320822e-27     4.9680687876086447e-29     1.0760840843559956e-27     4.4130611564246497e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    5.0264451635753854e-27     3.9503610792193894e-27     1.0760840843559956e-27     7.8591548314225290e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760840843559956e-27     6.9455073125642086e-49     1.0760840843559956e-27     6.4544280633245198e-22    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141261265339935e-27	   -5.3804204217799782e-28	    1.0760840843559956e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.429. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-10	-1.85e-10	-1.85e-10	-1.85e-10	-1.85e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.85e-10	-1.85e-10	-1.85e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.77e-10	-9.77e-10	-9.77e-10	-9.77e-10	-9.77e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.46e-06	-2.46e-06	-2.46e-06	-2.46e-06	-2.46e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.14e-10	-3.14e-10	-3.14e-10	-3.14e-10	-3.14e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.77e-10	-9.77e-10	-9.77e-10		Q_N  
  -2.46e-06	-2.46e-06	-2.46e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.14e-10	-3.14e-10	-3.14e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [======================================>>                                                            ]
Ratio    :   122/  315; Percent :  38.73%; Used Time :      00:03:42; Left Time :      00:05:58

D:\CATKINAS\Examples/result_map/par1/data001.mat

Run the sample 2 now @ T/K: 300 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.615
Elapsed time: 00:00:00.262. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742836466e-07
Q_N      =   4.8131783921e-10
Q_NH     =   1.0293938080e-06
Q_NH2    =   9.9999860257e-01
Q_v      =   1.2461805215e-10
P_H2     =   1.1886698944e-01
P_N2     =   3.9622329813e-02
P_NH3    =   1.3420602201e-27
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163400266942426e-17     1.2163400265328299e-17     1.6141267673553329e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804225609088340e-28     3.0577245827162102e-37     5.3804225578511102e-28     5.6830565779943402e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.1091685105052939e-27     3.3083998935071870e-29     1.0760845115702220e-27     2.9827748102946135e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    4.2139690998770508e-27     3.1378845883068287e-27     1.0760845115702220e-27     7.4463872751187987e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760845115702220e-27     4.3823223294545617e-49     1.0760845115702220e-27     4.0724704076075580e-22    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141267673553329e-27	   -5.3804225578511102e-28	    1.0760845115702220e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.396. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e-10	-1.69e-10	-1.69e-10	-1.69e-10	-1.69e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.69e-10	-1.69e-10	-1.69e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.63e-10	-9.63e-10	-9.63e-10	-9.63e-10	-9.63e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.06e-06	-2.06e-06	-2.06e-06	-2.06e-06	-2.06e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.49e-10	-2.49e-10	-2.49e-10	-2.49e-10	-2.49e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.63e-10	-9.63e-10	-9.63e-10		Q_N  
  -2.06e-06	-2.06e-06	-2.06e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.49e-10	-2.49e-10	-2.49e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=========================================================================================>>         ]
Ratio    :   282/  315; Percent :  89.52%; Used Time :      00:08:00; Left Time :      00:00:57

D:\CATKINAS\Examples/result_map/par1/data002.mat

Run the sample 3 now @ T/K: 300 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.182. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.610
Elapsed time: 00:00:00.331. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742842260e-07
Q_N      =   4.7661864488e-10
Q_NH     =   8.7174108803e-07
Q_NH2    =   9.9999876025e-01
Q_v      =   9.8987652985e-11
P_H2     =   1.8839148236e-01
P_N2     =   6.2797160788e-02
P_NH3    =   1.3420606433e-27
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163404102602134e-17     1.2163404100988006e-17     1.6141272763789347e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804242575947593e-28     2.9983097926108732e-37     5.3804242545964487e-28     5.5726270811796990e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0983396681165669e-27     2.2254817197277130e-29     1.0760848509192897e-27     2.0262235666530824e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    3.5685959627795181e-27     2.4925111118602282e-27     1.0760848509192897e-27     6.9845707887839847e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760848509192897e-27     2.7650602036492991e-49     1.0760848509192897e-27     2.5695559242258011e-22    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141272763789347e-27	   -5.3804242545964487e-28	    1.0760848509192897e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.358. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e-10	-1.58e-10	-1.58e-10	-1.58e-10	-1.58e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.58e-10	-1.58e-10	-1.58e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.53e-10	-9.53e-10	-9.53e-10	-9.53e-10	-9.53e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.74e-06	-1.74e-06	-1.74e-06	-1.74e-06	-1.74e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.98e-10	-1.98e-10	-1.98e-10	-1.98e-10	-1.98e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.53e-10	-9.53e-10	-9.53e-10		Q_N  
  -1.74e-06	-1.74e-06	-1.74e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.98e-10	-1.98e-10	-1.98e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [========================>>                                                                          ]
Ratio    :    76/  315; Percent :  24.12%; Used Time :      00:02:25; Left Time :      00:07:48

D:\CATKINAS\Examples/result_map/par1/data003.mat

Run the sample 4 now @ T/K: 300 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.177. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.584
Elapsed time: 00:00:00.251. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742846861e-07
Q_N      =   4.7353048040e-10
Q_NH     =   7.4651304585e-07
Q_NH2    =   9.9999888551e-01
Q_v      =   7.8628697503e-11
P_H2     =   2.9858037791e-01
P_N2     =   9.9526792638e-02
P_NH3    =   1.3420609795e-27
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163407149398833e-17     1.2163407147784705e-17     1.6141276807113846e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804256053308637e-28     2.9595816521602307e-37     5.3804256023712819e-28     5.5006459883543618e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0912233111524828e-27     1.5138190678226356e-29     1.0760851204742564e-27     1.3872678968192434e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    3.0559575679438020e-27     1.9798724474695453e-27     1.0760851204742564e-27     6.4787301637885653e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760851204742564e-27     1.7446359174668989e-49     1.0760851204742564e-27     1.6212805885634735e-22    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141276807113846e-27	   -5.3804256023712819e-28	    1.0760851204742564e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.282. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.51e-10	-1.51e-10	-1.51e-10	-1.51e-10	-1.51e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.51e-10	-1.51e-10	-1.51e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.47e-10	-9.47e-10	-9.47e-10	-9.47e-10	-9.47e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e-06	-1.49e-06	-1.49e-06	-1.49e-06	-1.49e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.57e-10	-1.57e-10	-1.57e-10	-1.57e-10	-1.57e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.47e-10	-9.47e-10	-9.47e-10		Q_N  
  -1.49e-06	-1.49e-06	-1.49e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.57e-10	-1.57e-10	-1.57e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===============================================>>                                                   ]
Ratio    :   149/  315; Percent :  47.30%; Used Time :      00:04:22; Left Time :      00:04:58

D:\CATKINAS\Examples/result_map/par1/data004.mat

Run the sample 5 now @ T/K: 300 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.169. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.623
Elapsed time: 00:00:00.238. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742850517e-07
Q_N      =   4.7148414046e-10
Q_NH     =   6.4704085382e-07
Q_NH2    =   9.9999898500e-01
Q_v      =   6.2457000699e-11
P_H2     =   4.7321800836e-01
P_N2     =   1.5773933612e-01
P_NH3    =   1.3420612465e-27
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163409569570086e-17     1.2163409567955958e-17     1.6141280018844329e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804266758821671e-28     2.9340575333868914e-37     5.3804266729481100e-28     5.4532060562015327e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0865077484722664e-27     1.0422413882644391e-29     1.0760853345896220e-27     9.5925812745461785e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    2.6487542336843557e-27     1.5726688990947337e-27     1.0760853345896220e-27     5.9373907895833267e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760853345896220e-27     1.1007912836176037e-49     1.0760853345896220e-27     1.0229590983482772e-22    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141280018844329e-27	   -5.3804266729481100e-28	    1.0760853345896220e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.383. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e-10	-1.46e-10	-1.46e-10	-1.46e-10	-1.46e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.46e-10	-1.46e-10	-1.46e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.43e-10	-9.43e-10	-9.43e-10	-9.43e-10	-9.43e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-06	-1.29e-06	-1.29e-06	-1.29e-06	-1.29e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e-10	-1.25e-10	-1.25e-10	-1.25e-10	-1.25e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.43e-10	-9.43e-10	-9.43e-10		Q_N  
  -1.29e-06	-1.29e-06	-1.29e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.25e-10	-1.25e-10	-1.25e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===========================================>>                                                       ]
Ratio    :   137/  315; Percent :  43.49%; Used Time :      00:04:07; Left Time :      00:05:27

D:\CATKINAS\Examples/result_map/par1/data005.mat

Run the sample 6 now @ T/K: 300 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.170. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.637
Elapsed time: 00:00:00.297. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742853420e-07
Q_N      =   4.7011527034e-10
Q_NH     =   5.6802726901e-07
Q_NH2    =   9.9999906402e-01
Q_v      =   4.9611363032e-11
P_H2     =   7.5000000000e-01
P_N2     =   2.5000000000e-01
P_NH3    =   1.3420614587e-27
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163411491989467e-17     1.2163411490375339e-17     1.6141282570014720e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804275262552848e-28     2.9170452398037355e-37     5.3804275233382396e-28     5.4215863434071103e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0833533526060459e-27     7.2678479383979098e-30     1.0760855046676479e-27     6.7086587408575768e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    2.3253010125328149e-27     1.2492155078651671e-27     1.0760855046676479e-27     5.3722743899916392e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760855046676479e-27     6.9455256468744699e-50     1.0760855046676479e-27     6.4544365821744013e-23    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141282570014720e-27	   -5.3804275233382396e-28	    1.0760855046676479e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.452. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.43e-10	-1.43e-10	-1.43e-10	-1.43e-10	-1.43e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.43e-10	-1.43e-10	-1.43e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.40e-10	-9.40e-10	-9.40e-10	-9.40e-10	-9.40e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-06	-1.14e-06	-1.14e-06	-1.14e-06	-1.14e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.92e-11	-9.92e-11	-9.92e-11	-9.92e-11	-9.92e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.40e-10	-9.40e-10	-9.40e-10		Q_N  
  -1.14e-06	-1.14e-06	-1.14e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -9.92e-11	-9.92e-11	-9.92e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [============================>>                                                                      ]
Ratio    :    90/  315; Percent :  28.57%; Used Time :      00:02:50; Left Time :      00:07:15

D:\CATKINAS\Examples/result_map/par1/data006.mat

Run the sample 7 now @ T/K: 300 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.172. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.570
Elapsed time: 00:00:00.249. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742855727e-07
Q_N      =   4.6918983900e-10
Q_NH     =   5.0526453876e-07
Q_NH2    =   9.9999912680e-01
Q_v      =   3.9407708893e-11
P_H2     =   1.1886698944e+00
P_N2     =   3.9622329813e-01
P_NH3    =   1.3420616272e-27
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163413019027070e-17     1.2163413017412942e-17     1.6141284596482718e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804282017331446e-28     2.9055720193773422e-37     5.3804281988275727e-28     5.4002616714435461e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0812208176614100e-27     5.1351778958955342e-30     1.0760856397655145e-27     4.7494256603405893e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    2.0683729134834229e-27     9.9228727371790822e-28     1.0760856397655145e-27     4.7974292606972929e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760856397655145e-27     4.3823315184193350e-50     1.0760856397655145e-27     4.0724746771774322e-23    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141284596482718e-27	   -5.3804281988275727e-28	    1.0760856397655145e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.313. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e-10	-1.41e-10	-1.41e-10	-1.41e-10	-1.41e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.41e-10	-1.41e-10	-1.41e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.38e-10	-9.38e-10	-9.38e-10	-9.38e-10	-9.38e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e-06	-1.01e-06	-1.01e-06	-1.01e-06	-1.01e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.88e-11	-7.88e-11	-7.88e-11	-7.88e-11	-7.88e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.38e-10	-9.38e-10	-9.38e-10		Q_N  
  -1.01e-06	-1.01e-06	-1.01e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -7.88e-11	-7.88e-11	-7.88e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [================================================================>>                                  ]
Ratio    :   203/  315; Percent :  64.44%; Used Time :      00:05:50; Left Time :      00:03:17

D:\CATKINAS\Examples/result_map/par1/data007.mat

Run the sample 8 now @ T/K: 300 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.170. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.606
Elapsed time: 00:00:00.289. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742857559e-07
Q_N      =   4.6855689529e-10
Q_NH     =   4.5541032443e-07
Q_NH2    =   9.9999917666e-01
Q_v      =   3.1302657401e-11
P_H2     =   1.8839148236e+00
P_N2     =   6.2797160787e-01
P_NH3    =   1.3420617610e-27
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163414231999660e-17     1.2163414230385530e-17     1.6141286206164278e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804287382858308e-28     2.8977379918822832e-37     5.3804287353880927e-28     5.3857009038381648e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0797622893860961e-27     3.6765423084776364e-30     1.0760857470776185e-27     3.4049552800810923e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.8642876241635386e-27     7.8820187708592005e-28     1.0760857470776185e-27     4.2278984576726325e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760857470776185e-27     2.7650648090574157e-50     1.0760857470776185e-27     2.5695580640916810e-23    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141286206164278e-27	   -5.3804287353880927e-28	    1.0760857470776185e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.459. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.40e-10	-1.40e-10	-1.40e-10	-1.40e-10	-1.40e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.40e-10	-1.40e-10	-1.40e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.37e-10	-9.37e-10	-9.37e-10	-9.37e-10	-9.37e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.11e-07	-9.11e-07	-9.11e-07	-9.11e-07	-9.11e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.26e-11	-6.26e-11	-6.26e-11	-6.26e-11	-6.26e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.37e-10	-9.37e-10	-9.37e-10		Q_N  
  -9.11e-07	-9.11e-07	-9.11e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -6.26e-11	-6.26e-11	-6.26e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==============================================>>                                                    ]
Ratio    :   146/  315; Percent :  46.34%; Used Time :      00:04:20; Left Time :      00:05:07

D:\CATKINAS\Examples/result_map/par1/data008.mat

Run the sample 9 now @ T/K: 300 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.169. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.731
Elapsed time: 00:00:00.270. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742859014e-07
Q_N      =   4.6811858415e-10
Q_NH     =   4.1580971083e-07
Q_NH2    =   9.9999921627e-01
Q_v      =   2.4864585580e-11
P_H2     =   2.9858037791e+00
P_N2     =   9.9526792637e-01
P_NH3    =   1.3420618673e-27
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163415195500232e-17     1.2163415193886102e-17     1.6141287484780293e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804291644857499e-28     2.8923191545468789e-37     5.3804291615934304e-28     5.3756290922627934e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0787522694029815e-27     2.6664370842952314e-30     1.0760858323186861e-27     2.4717788874464471e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.7021768875474459e-27     6.2609105522875952e-28     1.0760858323186861e-27     3.6781785712697157e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760858323186861e-27     1.7446382256449632e-50     1.0760858323186861e-27     1.6212816610415917e-23    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141287484780293e-27	   -5.3804291615934304e-28	    1.0760858323186861e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.705. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.058. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.068. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-10	-1.39e-10	-1.39e-10	-1.39e-10	-1.39e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.062. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.39e-10	-1.39e-10	-1.39e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.36e-10	-9.36e-10	-9.36e-10	-9.36e-10	-9.36e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.070. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.32e-07	-8.32e-07	-8.32e-07	-8.32e-07	-8.32e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.062. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.067. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-11	-4.97e-11	-4.97e-11	-4.97e-11	-4.97e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.36e-10	-9.36e-10	-9.36e-10		Q_N  
  -8.32e-07	-8.32e-07	-8.32e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -4.97e-11	-4.97e-11	-4.97e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.061. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==================================================================================================>>]
Ratio    :   309/  315; Percent :  98.09%; Used Time :      00:08:46; Left Time :      00:00:10

D:\CATKINAS\Examples/result_map/par1/data009.mat

Run the sample 10 now @ T/K: 300 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.180. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.682
Elapsed time: 00:00:03.100. Time's up, return with the residue |dy/dt| ~= 10^-0035, |dlog(y)/dt| ~= 10^-0006.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.445

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 8.9566e+00; Elapsed time: 00:00:00.598;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6370e+00; Elapsed time: 00:00:00.311;
  try time: 03, ydiff: 2.4247e+00, norm(slop): 7.4527e+00; Elapsed time: 00:00:00.460;
  try time: 04, ydiff: 4.9494e+01, norm(slop): 4.1096e+00; Elapsed time: 00:00:00.760;
  try time: 05, ydiff: 9.7438e+01, norm(slop): 3.6897e+00; Elapsed time: 00:00:00.819;
  try time: 06, ydiff: 6.6865e+00, norm(slop): 3.5503e+00; Elapsed time: 00:00:00.738;
  try time: 07, ydiff: 1.7303e+00, norm(slop): 3.5468e+00; Elapsed time: 00:00:00.260;
  try time: 08, ydiff: 1.9374e+01, norm(slop): 3.6786e+00; Elapsed time: 00:00:00.648;
  try time: 09, ydiff: 1.9922e+00, norm(slop): 4.4730e+00; Elapsed time: 00:00:00.392;
  try time: 10, ydiff: 1.9949e+00, norm(slop): 4.5460e+00; Elapsed time: 00:00:00.260;
  try time: 11, ydiff: 1.9948e+00, norm(slop): 4.5298e+00; Elapsed time: 00:00:00.309;
  try time: 12, ydiff: 1.9696e+00, norm(slop): 3.6446e+00; Elapsed time: 00:00:00.484;
  try time: 13, ydiff: 2.1957e+00, norm(slop): 1.9742e+00; Elapsed time: 00:00:00.776;
  try time: 14, ydiff: 7.7368e+01, norm(slop): 1.9573e+00; Elapsed time: 00:00:00.953;
  try time: 15, ydiff: 2.1048e+02, norm(slop): 2.1360e+00; Elapsed time: 00:00:01.035;
  try time: 16, ydiff: 1.9757e+02, norm(slop): 2.0221e+00; Elapsed time: 00:00:01.019;
  try time: 17, ydiff: 9.0704e+00, norm(slop): 9.1134e-02; Elapsed time: 00:00:00.959;
  try time: 18, ydiff: 4.3906e-13, norm(slop): 2.1579e-16; Elapsed time: 00:00:00.230;
Elapsed time: 00:00:00.174. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742860170e-07
Q_N      =   4.6781108890e-10
Q_NH     =   3.8435382309e-07
Q_NH2    =   9.9999924773e-01
Q_v      =   1.9750642992e-11
P_H2     =   4.7321800836e+00
P_N2     =   1.5773933612e+00
P_NH3    =   1.3420619517e-27
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163415960837319e-17     1.2163415959223191e-17     1.6141288500421406e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804295030289893e-28     2.8885206200635779e-37     5.3804295001404688e-28     5.3685688446200134e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0780436982605048e-27     1.9577982324109101e-30     1.0760859000280938e-27     1.8160657453588829e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.5734077339949611e-27     4.9732183396686731e-28     1.0760859000280938e-27     3.1607943905559832e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760859000280938e-27     1.1007924404494496e-50     1.0760859000280938e-27     1.0229596358624445e-23    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141288500421406e-27	   -5.3804295001404688e-28	    1.0760859000280938e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:16.677. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.38e-10	-1.38e-10	-1.38e-10	-1.38e-10	-1.38e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.38e-10	-1.38e-10	-1.38e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.36e-10	-9.36e-10	-9.36e-10	-9.36e-10	-9.36e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.69e-07	-7.69e-07	-7.69e-07	-7.69e-07	-7.69e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.95e-11	-3.95e-11	-3.95e-11	-3.95e-11	-3.95e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.36e-10	-9.36e-10	-9.36e-10		Q_N  
  -7.69e-07	-7.69e-07	-7.69e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.95e-11	-3.95e-11	-3.95e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==============>>                                                                                    ]
Ratio    :    46/  315; Percent :  14.60%; Used Time :      00:01:36; Left Time :      00:09:37

D:\CATKINAS\Examples/result_map/par1/data010.mat

Run the sample 11 now @ T/K: 300 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.174. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.584
Elapsed time: 00:00:00.264. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742861088e-07
Q_N      =   4.6759249631e-10
Q_NH     =   3.5936752190e-07
Q_NH2    =   9.9999927272e-01
Q_v      =   1.5688493775e-11
P_H2     =   7.5000000000e+00
P_N2     =   2.5000000000e+00
P_NH3    =   1.3420620188e-27
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163416568767043e-17     1.2163416567152915e-17     1.6141289307174017e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804297719438272e-28     2.8858218311791043e-37     5.3804297690580052e-28     5.3635526407707809e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0775399911619226e-27     1.4540373503215381e-30     1.0760859538116010e-27     1.3494045346322920e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.4711227480204921e-27     3.9503679420889092e-28     1.0760859538116010e-27     2.6852741876260366e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760859538116010e-27     6.9455314447776949e-51     1.0760859538116010e-27     6.4544392761339809e-24    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141289307174017e-27	   -5.3804297690580052e-28	    1.0760859538116010e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.364. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e-10	-1.37e-10	-1.37e-10	-1.37e-10	-1.37e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.37e-10	-1.37e-10	-1.37e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.35e-10	-9.35e-10	-9.35e-10	-9.35e-10	-9.35e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.19e-07	-7.19e-07	-7.19e-07	-7.19e-07	-7.19e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.14e-11	-3.14e-11	-3.14e-11	-3.14e-11	-3.14e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.35e-10	-9.35e-10	-9.35e-10		Q_N  
  -7.19e-07	-7.19e-07	-7.19e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.14e-11	-3.14e-11	-3.14e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==========================>>                                                                        ]
Ratio    :    84/  315; Percent :  26.66%; Used Time :      00:02:38; Left Time :      00:07:25

D:\CATKINAS\Examples/result_map/par1/data011.mat

Run the sample 12 now @ T/K: 300 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.604
Elapsed time: 00:00:00.261. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742861818e-07
Q_N      =   4.6743505214e-10
Q_NH     =   3.3952019649e-07
Q_NH2    =   9.9999929257e-01
Q_v      =   1.2461813813e-11
P_H2     =   1.1886698944e+01
P_N2     =   3.9622329813e+00
P_NH3    =   1.3420620721e-27
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163417051663335e-17     1.2163417050049207e-17     1.6141289948000514e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804299855507169e-28     2.8838787746210174e-37     5.3804299826668384e-28     5.3599410871728620e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0771771915145664e-27     1.0911949811987651e-30     1.0760859965333677e-27     1.0130134482930233e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.3898748883823609e-27     3.1378889184899315e-28     1.0760859965333677e-27     2.2576772519014562e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760859965333677e-27     4.3823344242582415e-51     1.0760859965333677e-27     4.0724760273584253e-24    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141289948000514e-27	   -5.3804299826668384e-28	    1.0760859965333677e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.419. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e-10	-1.37e-10	-1.37e-10	-1.37e-10	-1.37e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.37e-10	-1.37e-10	-1.37e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.127. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.35e-10	-9.35e-10	-9.35e-10	-9.35e-10	-9.35e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.79e-07	-6.79e-07	-6.79e-07	-6.79e-07	-6.79e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.49e-11	-2.49e-11	-2.49e-11	-2.49e-11	-2.49e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.35e-10	-9.35e-10	-9.35e-10		Q_N  
  -6.79e-07	-6.79e-07	-6.79e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.49e-11	-2.49e-11	-2.49e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=================================================================>>                                 ]
Ratio    :   205/  315; Percent :  65.07%; Used Time :      00:05:54; Left Time :      00:03:14

D:\CATKINAS\Examples/result_map/par1/data012.mat

Run the sample 13 now @ T/K: 300 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.161. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.606
Elapsed time: 00:00:00.228. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742862397e-07
Q_N      =   4.6732020505e-10
Q_NH     =   3.2375490498e-07
Q_NH2    =   9.9999930834e-01
Q_v      =   9.8987707236e-12
P_H2     =   1.8839148236e+01
P_N2     =   6.2797160787e+00
P_NH3    =   1.3420621144e-27
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163417435241838e-17     1.2163417433627708e-17     1.6141290457027172e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804301552248532e-28     2.8824618316720857e-37     5.3804301523423908e-28     5.3573074057526261e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0769125499792408e-27     8.2651951076267996e-31     1.0760860304684782e-27     7.6748990507967657e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.3253374148708238e-27     2.4925138440234554e-28     1.0760860304684782e-27     1.8806636076643113e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760860304684782e-27     2.7650662654282943e-51     1.0760860304684782e-27     2.5695587407862843e-24    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141290457027172e-27	   -5.3804301523423908e-28	    1.0760860304684782e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.594. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e-10	-1.37e-10	-1.37e-10	-1.37e-10	-1.37e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.37e-10	-1.37e-10	-1.37e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.35e-10	-9.35e-10	-9.35e-10	-9.35e-10	-9.35e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.48e-07	-6.48e-07	-6.48e-07	-6.48e-07	-6.48e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.103. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.98e-11	-1.98e-11	-1.98e-11	-1.98e-11	-1.98e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.35e-10	-9.35e-10	-9.35e-10		Q_N  
  -6.48e-07	-6.48e-07	-6.48e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.98e-11	-1.98e-11	-1.98e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==============================================================================================>>    ]
Ratio    :   299/  315; Percent :  94.92%; Used Time :      00:08:28; Left Time :      00:00:27

D:\CATKINAS\Examples/result_map/par1/data013.mat

Run the sample 14 now @ T/K: 300 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.188. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.627
Elapsed time: 00:00:00.286. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742862857e-07
Q_N      =   4.6723542415e-10
Q_NH     =   3.1123208845e-07
Q_NH2    =   9.9999932086e-01
Q_v      =   7.8628731733e-12
P_H2     =   2.9858037791e+01
P_N2     =   9.9526792637e+00
P_NH3    =   1.3420621480e-27
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163417739929289e-17     1.2163417738315159e-17     1.6141290861361469e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804302900019054e-28     2.8814160582576244e-37     5.3804302871204896e-28     5.3553636102524509e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0767171907682995e-27     6.3113334420157022e-31     1.0760860574240979e-27     5.8616445396513124e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.2740734745590113e-27     1.9798741713491348e-28     1.0760860574240979e-27     1.5539717378029699e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760860574240979e-27     1.7446389555600557e-51     1.0760860574240979e-27     1.6212820001927349e-24    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141290861361469e-27	   -5.3804302871204896e-28	    1.0760860574240979e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.497. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.129. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e-10	-1.37e-10	-1.37e-10	-1.37e-10	-1.37e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.37e-10	-1.37e-10	-1.37e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.22e-07	-6.22e-07	-6.22e-07	-6.22e-07	-6.22e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.57e-11	-1.57e-11	-1.57e-11	-1.57e-11	-1.57e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.34e-10	-9.34e-10	-9.34e-10		Q_N  
  -6.22e-07	-6.22e-07	-6.22e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.57e-11	-1.57e-11	-1.57e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=============================>>                                                                     ]
Ratio    :    92/  315; Percent :  29.20%; Used Time :      00:02:51; Left Time :      00:07:03

D:\CATKINAS\Examples/result_map/par1/data014.mat

Run the sample 15 now @ T/K: 300 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.630
Elapsed time: 00:00:00.239. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742863223e-07
Q_N      =   4.6717214706e-10
Q_NH     =   3.0128486147e-07
Q_NH2    =   9.9999933081e-01
Q_v      =   6.2457022297e-12
P_H2     =   4.7321800836e+01
P_N2     =   1.5773933612e+01
P_NH3    =   1.3420621747e-27
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163417981951271e-17     1.2163417980337141e-17     1.6141291182535645e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804303970591844e-28     2.8806356582032280e-37     5.3804303941785488e-28     5.3539130620065552e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0765713830618934e-27     4.8530422618375274e-31     1.0760860788357098e-27     4.5078685335615321e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.2333530775146865e-27     1.5726699867897686e-28     1.0760860788357098e-27     1.2751174140326751e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760860788357098e-27     1.1007928062738140e-51     1.0760860788357098e-27     1.0229598058408451e-24    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141291182535645e-27	   -5.3804303941785488e-28	    1.0760860788357098e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.330. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.36e-10	-1.36e-10	-1.36e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.03e-07	-6.03e-07	-6.03e-07	-6.03e-07	-6.03e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e-11	-1.25e-11	-1.25e-11	-1.25e-11	-1.25e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.34e-10	-9.34e-10	-9.34e-10		Q_N  
  -6.03e-07	-6.03e-07	-6.03e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.25e-11	-1.25e-11	-1.25e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==============================================>>                                                    ]
Ratio    :   147/  315; Percent :  46.66%; Used Time :      00:04:21; Left Time :      00:05:04

D:\CATKINAS\Examples/result_map/par1/data015.mat

Run the sample 16 now @ T/K: 300 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.154. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.582
Elapsed time: 00:00:00.266. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742863513e-07
Q_N      =   4.6712445024e-10
Q_NH     =   2.9338349809e-07
Q_NH2    =   9.9999933872e-01
Q_v      =   4.9611376660e-12
P_H2     =   7.5000000000e+01
P_N2     =   2.5000000000e+01
P_NH3    =   1.3420621960e-27
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163418174196251e-17     1.2163418172582122e-17     1.6141291437653382e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804304820978413e-28     2.8800474803722857e-37     5.3804304792177940e-28     5.3528197975143229e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0764614769834757e-27     3.7538113991691498e-31     1.0760860958435588e-27     3.4871767168931145e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.2010077152590193e-27     1.2492161941546045e-28     1.0760860958435588e-27     1.0401400243171530e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760860958435588e-27     6.9455332782436534e-52     1.0760860958435588e-27     6.4544401280447312e-25    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141291437653382e-27	   -5.3804304792177940e-28	    1.0760860958435588e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.360. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.36e-10	-1.36e-10	-1.36e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.87e-07	-5.87e-07	-5.87e-07	-5.87e-07	-5.87e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.92e-12	-9.92e-12	-9.92e-12	-9.92e-12	-9.92e-12	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.34e-10	-9.34e-10	-9.34e-10		Q_N  
  -5.87e-07	-5.87e-07	-5.87e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -9.92e-12	-9.92e-12	-9.92e-12		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=========================================>>                                                         ]
Ratio    :   131/  315; Percent :  41.58%; Used Time :      00:03:54; Left Time :      00:05:36

D:\CATKINAS\Examples/result_map/par1/data016.mat

Run the sample 17 now @ T/K: 300 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.177. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.624
Elapsed time: 00:00:03.143. Time's up, return with the residue |dy/dt| ~= 10^-0033, |dlog(y)/dt| ~= 10^-0007.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.515

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 8.9566e+00; Elapsed time: 00:00:00.615;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6370e+00; Elapsed time: 00:00:00.319;
  try time: 03, ydiff: 2.4247e+00, norm(slop): 7.4527e+00; Elapsed time: 00:00:00.448;
  try time: 04, ydiff: 4.9494e+01, norm(slop): 4.1096e+00; Elapsed time: 00:00:00.741;
  try time: 05, ydiff: 9.7438e+01, norm(slop): 3.6897e+00; Elapsed time: 00:00:00.819;
  try time: 06, ydiff: 6.6908e+00, norm(slop): 3.5503e+00; Elapsed time: 00:00:00.734;
  try time: 07, ydiff: 1.7276e+00, norm(slop): 3.5465e+00; Elapsed time: 00:00:00.338;
  try time: 08, ydiff: 1.9190e+00, norm(slop): 3.5590e+00; Elapsed time: 00:00:00.563;
  try time: 09, ydiff: 1.9922e+00, norm(slop): 4.4730e+00; Elapsed time: 00:00:00.352;
  try time: 10, ydiff: 1.9949e+00, norm(slop): 4.5460e+00; Elapsed time: 00:00:00.271;
  try time: 11, ydiff: 1.9948e+00, norm(slop): 4.5298e+00; Elapsed time: 00:00:00.299;
  try time: 12, ydiff: 1.9696e+00, norm(slop): 3.6445e+00; Elapsed time: 00:00:00.496;
  try time: 13, ydiff: 2.1962e+00, norm(slop): 1.9742e+00; Elapsed time: 00:00:00.557;
  try time: 14, ydiff: 7.7427e+01, norm(slop): 1.9575e+00; Elapsed time: 00:00:00.936;
  try time: 15, ydiff: 2.1052e+02, norm(slop): 2.1361e+00; Elapsed time: 00:00:01.044;
  try time: 16, ydiff: 1.9918e+02, norm(slop): 2.0298e+00; Elapsed time: 00:00:01.085;
  try time: 17, ydiff: 1.0983e+01, norm(slop): 1.0062e-01; Elapsed time: 00:00:01.149;
  try time: 18, ydiff: 5.3595e-13, norm(slop): 4.8810e-16; Elapsed time: 00:00:00.227;
Elapsed time: 00:00:00.164. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742863744e-07
Q_N      =   4.6708818232e-10
Q_NH     =   2.8710722197e-07
Q_NH2    =   9.9999934499e-01
Q_v      =   3.9407717491e-12
P_H2     =   1.1886698944e+02
P_N2     =   3.9622329812e+01
P_NH3    =   1.3420622128e-27
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163418326901921e-17     1.2163418325287791e-17     1.6141291640300616e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804305496464719e-28     2.8796002792782897e-37     5.3804305467668713e-28     5.3519885680291846e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0763779063960299e-27     2.9179704265551537e-31     1.0760861093533743e-27     2.7109163140715280e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.1753148800271143e-27     9.9228770673740040e-29     1.0760861093533743e-27     8.4427392488599179e-02    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760861093533743e-27     4.3823353431683495e-52     1.0760861093533743e-27     4.0724764543254979e-25    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141291640300616e-27	   -5.3804305467668713e-28	    1.0760861093533743e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:16.567. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.36e-10	-1.36e-10	-1.36e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.74e-07	-5.74e-07	-5.74e-07	-5.74e-07	-5.74e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.88e-12	-7.88e-12	-7.88e-12	-7.88e-12	-7.88e-12	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.34e-10	-9.34e-10	-9.34e-10		Q_N  
  -5.74e-07	-5.74e-07	-5.74e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -7.88e-12	-7.88e-12	-7.88e-12		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===============>>                                                                                   ]
Ratio    :    48/  315; Percent :  15.23%; Used Time :      00:01:39; Left Time :      00:09:24

D:\CATKINAS\Examples/result_map/par1/data017.mat

Run the sample 18 now @ T/K: 300 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.165. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.571
Elapsed time: 00:00:00.248. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742863927e-07
Q_N      =   4.6706039521e-10
Q_NH     =   2.8212179859e-07
Q_NH2    =   9.9999934998e-01
Q_v      =   3.1302662826e-12
P_H2     =   1.8839148236e+02
P_N2     =   6.2797160787e+01
P_NH3    =   1.3420622262e-27
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163418448200380e-17     1.2163418446586250e-17     1.6141291801269041e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804306033022717e-28     2.8792576742285037e-37     5.3804306004230137e-28     5.3513517532617964e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0763138779663987e-27     2.2775788179593962e-31     1.0760861200846027e-27     2.1160916574472521e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.1549063351148842e-27     7.8820215030281369e-29     1.0760861200846027e-27     6.8248145008608638e-02    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760861200846027e-27     2.7650667259744591e-52     1.0760861200846027e-27     2.5695589547768418e-25    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141291801269041e-27	   -5.3804306004230137e-28	    1.0760861200846027e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.258. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.36e-10	-1.36e-10	-1.36e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.102. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.64e-07	-5.64e-07	-5.64e-07	-5.64e-07	-5.64e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.26e-12	-6.26e-12	-6.26e-12	-6.26e-12	-6.26e-12	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.34e-10	-9.34e-10	-9.34e-10		Q_N  
  -5.64e-07	-5.64e-07	-5.64e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -6.26e-12	-6.26e-12	-6.26e-12		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=====================================>>                                                             ]
Ratio    :   119/  315; Percent :  37.77%; Used Time :      00:03:32; Left Time :      00:05:56

D:\CATKINAS\Examples/result_map/par1/data018.mat

Run the sample 19 now @ T/K: 300 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.170. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.588
Elapsed time: 00:00:00.234. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742864072e-07
Q_N      =   4.6703896767e-10
Q_NH     =   2.7816173599e-07
Q_NH2    =   9.9999935394e-01
Q_v      =   2.4864589003e-12
P_H2     =   2.9858037791e+02
P_N2     =   9.9526792637e+01
P_NH3    =   1.3420622368e-27
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163418544551193e-17     1.2163418542937063e-17     1.6141291929130813e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804306459225973e-28     2.8789934942219667e-37     5.3804306430436038e-28     5.3508607092700438e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0762645036805584e-27     1.7837507183755240e-31     1.0760861286087208e-27     1.6573534779559652e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.1386952513704206e-27     6.2609122761699748e-29     1.0760861286087208e-27     5.4983212309307181e-02    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760861286087208e-27     1.7446391863799735e-52     1.0760861286087208e-27     1.6212821074421148e-25    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141291929130813e-27	   -5.3804306430436038e-28	    1.0760861286087208e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.426. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.36e-10	-1.36e-10	-1.36e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.139. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.56e-07	-5.56e-07	-5.56e-07	-5.56e-07	-5.56e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-12	-4.97e-12	-4.97e-12	-4.97e-12	-4.97e-12	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.34e-10	-9.34e-10	-9.34e-10		Q_N  
  -5.56e-07	-5.56e-07	-5.56e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -4.97e-12	-4.97e-12	-4.97e-12		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [============================================================================================>>      ]
Ratio    :   291/  315; Percent :  92.38%; Used Time :      00:08:14; Left Time :      00:00:41

D:\CATKINAS\Examples/result_map/par1/data019.mat

Run the sample 20 now @ T/K: 300 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.604
Elapsed time: 00:00:00.271. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742864188e-07
Q_N      =   4.6702235384e-10
Q_NH     =   2.7501614644e-07
Q_NH2    =   9.9999935709e-01
Q_v      =   1.9750645152e-12
P_H2     =   4.7321800836e+02
P_N2     =   1.5773933612e+02
P_NH3    =   1.3420622453e-27
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163418621085378e-17     1.2163418619471248e-17     1.6141292030695030e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804306797771323e-28     2.8787886708410145e-37     5.3804306768983433e-28     5.3504799934719342e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0762262214545106e-27     1.4008607484181408e-31     1.0760861353796687e-27     1.3016415326927173e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.1258183296533195e-27     4.9732194273650818e-29     1.0760861353796687e-27     4.4174262368747517e-02    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760861353796687e-27     1.1007929219578338e-52     1.0760861353796687e-27     1.0229598595928829e-25    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141292030695030e-27	   -5.3804306768983433e-28	    1.0760861353796687e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.406. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.36e-10	-1.36e-10	-1.36e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.50e-07	-5.50e-07	-5.50e-07	-5.50e-07	-5.50e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.95e-12	-3.95e-12	-3.95e-12	-3.95e-12	-3.95e-12	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.34e-10	-9.34e-10	-9.34e-10		Q_N  
  -5.50e-07	-5.50e-07	-5.50e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.95e-12	-3.95e-12	-3.95e-12		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [========================================>>                                                          ]
Ratio    :   129/  315; Percent :  40.95%; Used Time :      00:03:53; Left Time :      00:05:43

D:\CATKINAS\Examples/result_map/par1/data020.mat

Run the sample 21 now @ T/K: 300 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4069  -0.5963  -0.6001 
       G  -0.4063  -0.5958  -1.0751 
       H   0.0006   0.0006  -0.4750 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0006   0.0006   0.0007 
     TdS   0.4069   0.5963   0.6001 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.617   -0.335   -0.952   -0.951   -0.001   -0.617    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.534    1.002   -0.468    6.59e+03   9.01e-05   7.31e+07    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.122    1.826   -0.704    8.74e-07   1.32e-18   6.62e+11    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.27e-12   2.58e-13   2.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.11e-14   2.52e-17   4.42e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.862    1.122    2.93e-21   2.10e-02   1.39e-19    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.343 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.184. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.670
Elapsed time: 00:00:00.283. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6742864280e-07
Q_N      =   4.6700941360e-10
Q_NH     =   2.7251751583e-07
Q_NH2    =   9.9999935959e-01
Q_v      =   1.5688495138e-12
P_H2     =   7.5000000000e+02
P_N2     =   2.5000000000e+02
P_NH3    =   1.3420622520e-27
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2163418681878649e-17     1.2163418680264521e-17     1.6141292111370357e-27     9.9999999986729637e-01    (1):H2+2#<->2H#         0.534   -0.468    2.377   6.59e+03   9.01e-05   7.31e+07 
2    :    5.3804307066687485e-28     2.8786291423320925e-37     5.3804307037901191e-28     5.3501834690746779e-10    (2):N2+2#<->2N#         1.122   -0.704    2.377   8.74e-07   1.32e-18   6.62e+11 
3    :    1.0761964041115300e-27     1.1026335350603574e-31     1.0760861407580238e-27     1.0245653403484962e-04    (3):N#+H#<->NH#+#       1.429   -0.083    2.377   6.27e-12   2.58e-13   2.43e+01 
4    :    1.1155898270418141e-27     3.9503686283790263e-29     1.0760861407580238e-27     3.5410583107002104e-02    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.377   1.11e-14   2.52e-17   4.42e+02 
5    :    1.0760861407580238e-27     6.9455338580372868e-53     1.0760861407580238e-27     6.4544403974431519e-26    (5):NH2#+H#<->NH3+2#    1.984    1.122    2.377   2.93e-21   2.10e-02   1.39e-19 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6141292111370357e-27	   -5.3804307037901191e-28	    1.0760861407580238e-27	
Eapp : 	                     2.377	                     2.377	                     2.377	

Elapsed time: 00:00:02.547. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-10	1.33e-10	1.33e-10	1.33e-10	1.33e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	-1.36e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.26e-07	5.26e-07	5.26e-07	5.26e-07	5.26e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-10	 1.33e-10	 1.33e-10		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.36e-10	-1.36e-10	-1.36e-10		(3):N#+H#<->NH#+#   
   5.26e-07	 5.26e-07	 5.26e-07		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	-7.35e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	-9.34e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.45e-07	-5.45e-07	-5.45e-07	-5.45e-07	-5.45e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.14e-12	-3.14e-12	-3.14e-12	-3.14e-12	-3.14e-12	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-07	-7.35e-07	-7.35e-07		Q_H  
  -9.34e-10	-9.34e-10	-9.34e-10		Q_N  
  -5.45e-07	-5.45e-07	-5.45e-07		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.14e-12	-3.14e-12	-3.14e-12		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [======================================================================================>>            ]
Ratio    :   274/  315; Percent :  86.98%; Used Time :      00:07:47; Left Time :      00:01:11

D:\CATKINAS\Examples/result_map/par1/data021.mat

Run the sample 22 now @ T/K: 350 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.580
Elapsed time: 00:00:00.280. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2382154372e-06
Q_N      =   2.4727317763e-08
Q_NH     =   3.6103214888e-05
Q_NH2    =   9.9995457595e-01
Q_v      =   5.7889166966e-08
P_H2     =   7.5000000000e-02
P_N2     =   2.5000000000e-02
P_NH3    =   2.6508602116e-21
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2841464231653975e-12     2.2841464204326112e-12     2.7327863065894630e-21     9.9999999880358537e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1092879156375448e-22     2.2700600137689967e-29     9.1092876886315432e-22     2.4920279551951332e-08    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    4.4819802575969712e-21     2.6601227198706626e-21     1.8218575377263086e-21     5.9351504624808327e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.8727992699576213e-20     2.6906135161849906e-20     1.8218575377263086e-21     9.3658249788704573e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8218575377263090e-21     4.7073666260492876e-37     1.8218575377263086e-21     2.5838280593136356e-16    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7327863065894630e-21	   -9.1092876886315432e-22	    1.8218575377263086e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.324. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.56e-10	-1.56e-10	-1.56e-10	-1.56e-10	-1.56e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.56e-10	-1.56e-10	-1.56e-10		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-08	-4.95e-08	-4.95e-08	-4.95e-08	-4.95e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.22e-05	-7.22e-05	-7.22e-05	-7.22e-05	-7.22e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e-07	-1.16e-07	-1.16e-07	-1.16e-07	-1.16e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -4.95e-08	-4.95e-08	-4.95e-08		Q_N  
  -7.22e-05	-7.22e-05	-7.22e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.16e-07	-1.16e-07	-1.16e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=========================================================>>                                         ]
Ratio    :   182/  315; Percent :  57.77%; Used Time :      00:05:16; Left Time :      00:03:55

D:\CATKINAS\Examples/result_map/par1/data022.mat

Run the sample 23 now @ T/K: 350 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.611
Elapsed time: 00:00:00.328. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2382797559e-06
Q_N      =   1.9463422618e-08
Q_NH     =   2.9148907243e-05
Q_NH2    =   9.9996154737e-01
Q_v      =   4.5983319950e-08
P_H2     =   1.1886698944e-01
P_N2     =   3.9622329813e-02
P_NH3    =   2.6508971488e-21
Elapsed time: 00:00:00.125. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2841782288676702e-12     2.2841782261348456e-12     2.7328243853079913e-21     9.9999999880358537e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1094147583374783e-22     1.4064417330840249e-29     9.1094146176933050e-22     1.5439430198265655e-08    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    3.5278910597476480e-21     1.7060081362089866e-21     1.8218829235386610e-21     4.8357732915114970e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.3194483571889250e-20     2.1372600648350590e-20     1.8218829235386610e-21     9.2145188670004674e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8218829235386614e-21     2.9702302904431890e-37     1.8218829235386610e-21     1.6303079918407058e-16    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7328243853079913e-21	   -9.1094146176933050e-22	    1.8218829235386610e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.763. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.16e-09	4.16e-09	4.16e-09	4.16e-09	4.16e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   4.16e-09	 4.16e-09	 4.16e-09		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.89e-08	-3.89e-08	-3.89e-08	-3.89e-08	-3.89e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.83e-05	-5.83e-05	-5.83e-05	-5.83e-05	-5.83e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.105. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.20e-08	-9.20e-08	-9.20e-08	-9.20e-08	-9.20e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -3.89e-08	-3.89e-08	-3.89e-08		Q_N  
  -5.83e-05	-5.83e-05	-5.83e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -9.20e-08	-9.20e-08	-9.20e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=============================================================================================>>     ]
Ratio    :   294/  315; Percent :  93.33%; Used Time :      00:08:21; Left Time :      00:00:36

D:\CATKINAS\Examples/result_map/par1/data023.mat

Run the sample 24 now @ T/K: 350 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.171. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.614
Elapsed time: 00:00:00.900. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2383308638e-06
Q_N      =   1.6110836698e-08
Q_NH     =   2.3624835206e-05
Q_NH2    =   9.9996708420e-01
Q_v      =   3.6526051431e-08
P_H2     =   1.8839148236e-01
P_N2     =   6.2797160788e-02
P_NH3    =   2.6509264923e-21
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842035019203405e-12     2.2842034991874856e-12     2.7328546356436486e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1095155485105354e-22     9.6365040958213402e-30     9.1095154521454946e-22     1.0578503373208436e-08    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    2.9202259183193624e-21     1.0983228278902635e-21     1.8219030904290989e-21     3.7610885548278611e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    1.8798951156370339e-20     1.6977048065941239e-20     1.8219030904290989e-21     9.0308485429455909e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219030904290993e-21     1.8741300972627678e-37     1.8219030904290989e-21     1.0286661826899739e-16    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7328546356436486e-21	   -9.1095154521454946e-22	    1.8219030904290989e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.989. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.90e-09	6.90e-09	6.90e-09	6.90e-09	6.90e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   6.90e-09	 6.90e-09	 6.90e-09		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.22e-08	-3.22e-08	-3.22e-08	-3.22e-08	-3.22e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.72e-05	-4.72e-05	-4.72e-05	-4.72e-05	-4.72e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.31e-08	-7.31e-08	-7.31e-08	-7.31e-08	-7.31e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -3.22e-08	-3.22e-08	-3.22e-08		Q_N  
  -4.72e-05	-4.72e-05	-4.72e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -7.31e-08	-7.31e-08	-7.31e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===>>                                                                                               ]
Ratio    :    11/  315; Percent :   3.49%; Used Time :      00:00:33; Left Time :      00:15:45

D:\CATKINAS\Examples/result_map/par1/data024.mat

Run the sample 25 now @ T/K: 350 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.187. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.647
Elapsed time: 00:00:00.264. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2383714672e-06
Q_N      =   1.3970650225e-08
Q_NH     =   1.9236865211e-05
Q_NH2    =   9.9997148178e-01
Q_v      =   2.9013801473e-08
P_H2     =   2.9858037791e-01
P_N2     =   9.9526792638e-02
P_NH3    =   2.6509498015e-21
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842235805822023e-12     2.2842235778493236e-12     2.7328786652206062e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1095956231983955e-22     7.2463041428321931e-30     9.1095955507353547e-22     7.9545837626193148e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    2.5323100814619606e-21     7.1039097131488970e-22     1.8219191101470709e-21     2.8053079933432351e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    1.5307386305857223e-20     1.3485467195710151e-20     1.8219191101470709e-21     8.8097777937113075e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219191101470709e-21     1.1825169413929317e-37     1.8219191101470709e-21     6.4905018823666396e-17    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7328786652206062e-21	   -9.1095955507353547e-22	    1.8219191101470709e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.431. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.66e-09	8.66e-09	8.66e-09	8.66e-09	8.66e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   8.66e-09	 8.66e-09	 8.66e-09		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.125. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.79e-08	-2.79e-08	-2.79e-08	-2.79e-08	-2.79e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.85e-05	-3.85e-05	-3.85e-05	-3.85e-05	-3.85e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.80e-08	-5.80e-08	-5.80e-08	-5.80e-08	-5.80e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.79e-08	-2.79e-08	-2.79e-08		Q_N  
  -3.85e-05	-3.85e-05	-3.85e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -5.80e-08	-5.80e-08	-5.80e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===============================================================>>                                   ]
Ratio    :   201/  315; Percent :  63.80%; Used Time :      00:05:48; Left Time :      00:03:21

D:\CATKINAS\Examples/result_map/par1/data025.mat

Run the sample 26 now @ T/K: 350 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.164. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.624
Elapsed time: 00:00:00.255. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2384037224e-06
Q_N      =   1.2600551002e-08
Q_NH     =   1.5751349241e-05
Q_NH2    =   9.9997497460e-01
Q_v      =   2.3046562172e-08
P_H2     =   4.7321800836e-01
P_N2     =   1.5773933612e-01
P_NH3    =   2.6509683167e-21
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842395310550874e-12     2.2842395283221897e-12     2.7328977526557415e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1096592344662316e-22     5.8947092955990849e-30     9.1096591755191376e-22     6.4708340277938812e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    2.2839748492677578e-21     4.6204301416393006e-22     1.8219318351038275e-21     2.0229776799515153e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    1.2533894002841273e-20     1.0711962167737446e-20     1.8219318351038275e-21     8.5463960085422619e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219318351038279e-21     7.4612817039163221e-38     1.8219318351038275e-21     4.0952584285301321e-17    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7328977526557415e-21	   -9.1096591755191376e-22	    1.8219318351038275e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.397. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.78e-09	9.78e-09	9.78e-09	9.78e-09	9.78e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   9.78e-09	 9.78e-09	 9.78e-09		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.52e-08	-2.52e-08	-2.52e-08	-2.52e-08	-2.52e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.15e-05	-3.15e-05	-3.15e-05	-3.15e-05	-3.15e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.61e-08	-4.61e-08	-4.61e-08	-4.61e-08	-4.61e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.52e-08	-2.52e-08	-2.52e-08		Q_N  
  -3.15e-05	-3.15e-05	-3.15e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -4.61e-08	-4.61e-08	-4.61e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [========================================================>>                                          ]
Ratio    :   177/  315; Percent :  56.19%; Used Time :      00:05:10; Left Time :      00:04:06

D:\CATKINAS\Examples/result_map/par1/data026.mat

Run the sample 27 now @ T/K: 350 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.172. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.606
Elapsed time: 00:00:00.303. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2384293447e-06
Q_N      =   1.1720404697e-08
Q_NH     =   1.2982688139e-05
Q_NH2    =   9.9997774886e-01
Q_v      =   1.8306585819e-08
P_H2     =   7.5000000000e-01
P_N2     =   2.5000000000e-01
P_NH3    =   2.6509830237e-21
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842522015327715e-12     2.2842521987998584e-12     2.7329129141857791e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1097097649524051e-22     5.0999807255438856e-30     9.1097097139525972e-22     5.5984008899657097e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    2.1244454936544103e-21     3.0250355086389081e-22     1.8219419427905194e-21     1.4239176847203214e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    1.0330803146994797e-20     8.5088612042042778e-21     1.8219419427905194e-21     8.2363985482382196e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219419427905194e-21     4.7078027215360398e-38     1.8219419427905194e-21     2.5839477158780828e-17    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329129141857791e-21	   -9.1097097139525972e-22	    1.8219419427905194e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.334. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.05e-08	1.05e-08	1.05e-08	1.05e-08	1.05e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.05e-08	 1.05e-08	 1.05e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.34e-08	-2.34e-08	-2.34e-08	-2.34e-08	-2.34e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.60e-05	-2.60e-05	-2.60e-05	-2.60e-05	-2.60e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.66e-08	-3.66e-08	-3.66e-08	-3.66e-08	-3.66e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.34e-08	-2.34e-08	-2.34e-08		Q_N  
  -2.60e-05	-2.60e-05	-2.60e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.66e-08	-3.66e-08	-3.66e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===============================>>                                                                   ]
Ratio    :    98/  315; Percent :  31.11%; Used Time :      00:03:03; Left Time :      00:06:54

D:\CATKINAS\Examples/result_map/par1/data027.mat

Run the sample 28 now @ T/K: 350 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.586
Elapsed time: 00:00:00.268. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2384496976e-06
Q_N      =   1.1152622213e-08
Q_NH     =   1.0783451503e-05
Q_NH2    =   9.9997995240e-01
Q_v      =   1.4541470033e-08
P_H2     =   1.1886698944e+00
P_N2     =   3.9622329813e-01
P_NH3    =   2.6509947057e-21
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842622662738790e-12     2.2842622635409538e-12     2.7329249572365396e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1097499036333644e-22     4.6178231988069833e-30     9.1097498574551315e-22     5.0690998629558364e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    2.0215334548996275e-21     1.9958348340860091e-22     1.8219499714910263e-21     9.8728756095956161e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    8.5808084551986623e-21     6.7588584837076356e-21     1.8219499714910263e-21     7.8767152524105088e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219499714910267e-21     2.9704488812865320e-38     1.8219499714910263e-21     1.6303679726483436e-17    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329249572365396e-21	   -9.1097498574551315e-22	    1.8219499714910263e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.313. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.10e-08	1.10e-08	1.10e-08	1.10e-08	1.10e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.10e-08	 1.10e-08	 1.10e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.23e-08	-2.23e-08	-2.23e-08	-2.23e-08	-2.23e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.16e-05	-2.16e-05	-2.16e-05	-2.16e-05	-2.16e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.91e-08	-2.91e-08	-2.91e-08	-2.91e-08	-2.91e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.23e-08	-2.23e-08	-2.23e-08		Q_N  
  -2.16e-05	-2.16e-05	-2.16e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.91e-08	-2.91e-08	-2.91e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==================================================================>>                                ]
Ratio    :   210/  315; Percent :  66.66%; Used Time :      00:06:02; Left Time :      00:03:04

D:\CATKINAS\Examples/result_map/par1/data028.mat

Run the sample 29 now @ T/K: 350 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.176. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.593
Elapsed time: 00:00:00.260. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2384658646e-06
Q_N      =   1.0784488676e-08
Q_NH     =   9.0365288413e-06
Q_NH2    =   9.9998170267e-01
Q_v      =   1.1550720435e-08
P_H2     =   1.8839148236e+00
P_N2     =   6.2797160787e-01
P_NH3    =   2.6510039849e-21
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842702610678031e-12     2.2842702583348682e-12     2.7329345232250494e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1097817872634767e-22     4.3179979978003759e-30     9.1097817440834973e-22     4.7399576615956200e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.9548086886716482e-21     1.3285233985494885e-22     1.8219563488166995e-21     6.7961811621180201e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    7.1907272691155997e-21     5.3687709202988999e-21     1.8219563488166995e-21     7.4662418965018196e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219563488166995e-21     1.8742396581259657e-38     1.8219563488166995e-21     1.0286962469453357e-17    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329345232250494e-21	   -9.1097817440834973e-22	    1.8219563488166995e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.246. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.13e-08	1.13e-08	1.13e-08	1.13e-08	1.13e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.13e-08	 1.13e-08	 1.13e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.16e-08	-2.16e-08	-2.16e-08	-2.16e-08	-2.16e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.81e-05	-1.81e-05	-1.81e-05	-1.81e-05	-1.81e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.31e-08	-2.31e-08	-2.31e-08	-2.31e-08	-2.31e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.16e-08	-2.16e-08	-2.16e-08		Q_N  
  -1.81e-05	-1.81e-05	-1.81e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.31e-08	-2.31e-08	-2.31e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [======================================================>>                                            ]
Ratio    :   172/  315; Percent :  54.60%; Used Time :      00:05:00; Left Time :      00:04:14

D:\CATKINAS\Examples/result_map/par1/data029.mat

Run the sample 30 now @ T/K: 350 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.583
Elapsed time: 00:00:00.264. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2384787065e-06
Q_N      =   1.0544358866e-08
Q_NH     =   7.6488944884e-06
Q_NH2    =   9.9998309291e-01
Q_v      =   9.1750761267e-09
P_H2     =   2.9858037791e+00
P_N2     =   9.9526792637e-01
P_NH3    =   2.6510113555e-21
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842766115901450e-12     2.2842766088572029e-12     2.7329421216538299e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098071134579119e-22     4.1278477980213270e-30     9.1098070721794329e-22     4.5312131712682043e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.9112851428851225e-21     8.9323728449236052e-23     1.8219614144358866e-21     4.6734904408036224e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    6.0865395990597952e-21     4.2645781846239079e-21     1.8219614144358866e-21     7.0065726431528841e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219614144358866e-21     1.1825718531953437e-38     1.8219614144358866e-21     6.4906525672031866e-18    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329421216538299e-21	   -9.1098070721794329e-22	    1.8219614144358866e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.246. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.15e-08	1.15e-08	1.15e-08	1.15e-08	1.15e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.15e-08	 1.15e-08	 1.15e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.11e-08	-2.11e-08	-2.11e-08	-2.11e-08	-2.11e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.53e-05	-1.53e-05	-1.53e-05	-1.53e-05	-1.53e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.84e-08	-1.84e-08	-1.84e-08	-1.84e-08	-1.84e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.11e-08	-2.11e-08	-2.11e-08		Q_N  
  -1.53e-05	-1.53e-05	-1.53e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.84e-08	-1.84e-08	-1.84e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==================================>>                                                                ]
Ratio    :   110/  315; Percent :  34.92%; Used Time :      00:03:18; Left Time :      00:06:17

D:\CATKINAS\Examples/result_map/par1/data030.mat

Run the sample 31 now @ T/K: 350 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.173. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.634
Elapsed time: 00:00:00.261. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2384889073e-06
Q_N      =   1.0386609280e-08
Q_NH     =   6.5466545925e-06
Q_NH2    =   9.9998419718e-01
Q_v      =   7.2880300703e-09
P_H2     =   4.7321800836e+00
P_N2     =   1.5773933612e+00
P_NH3    =   2.6510172102e-21
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842816560001987e-12     2.2842816532672505e-12     2.7329481572279668e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098272308125078e-22     4.0052618009562056e-30     9.1098271907598907e-22     4.3966385964039574e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8826933124878341e-21     6.0727874335856089e-23     1.8219654381519781e-21     3.2255850665135088e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    5.2094477804525158e-21     3.3874823423005376e-21     1.8219654381519781e-21     6.5025747162903436e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219654381519781e-21     7.4615569173100047e-39     1.8219654381519781e-21     4.0953339514926653e-18    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329481572279668e-21	   -9.1098271907598907e-22	    1.8219654381519781e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.562. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.16e-08	1.16e-08	1.16e-08	1.16e-08	1.16e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.16e-08	 1.16e-08	 1.16e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.139. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.08e-08	-2.08e-08	-2.08e-08	-2.08e-08	-2.08e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e-05	-1.31e-05	-1.31e-05	-1.31e-05	-1.31e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e-08	-1.46e-08	-1.46e-08	-1.46e-08	-1.46e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.08e-08	-2.08e-08	-2.08e-08		Q_N  
  -1.31e-05	-1.31e-05	-1.31e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.46e-08	-1.46e-08	-1.46e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.103. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===========================================================================================>>       ]
Ratio    :   288/  315; Percent :  91.42%; Used Time :      00:08:09; Left Time :      00:00:46

D:\CATKINAS\Examples/result_map/par1/data031.mat

Run the sample 32 now @ T/K: 350 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.181. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.637
Elapsed time: 00:00:00.259. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2384970100e-06
Q_N      =   1.0282121135e-08
Q_NH     =   5.6711125868e-06
Q_NH2    =   9.9998507432e-01
Q_v      =   5.7890931378e-09
P_H2     =   7.5000000000e+00
P_N2     =   2.5000000000e+00
P_NH3    =   2.6510218606e-21
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842856629205649e-12     2.2842856601876118e-12     2.7329529514069634e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098432106073661e-22     3.9250821544296822e-30     9.1098431713565452e-22     4.3086165850355964e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8637552598942858e-21     4.1786625622976717e-23     1.8219686342713090e-21     2.2420661404516654e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    4.5127462235846258e-21     2.6907775893133164e-21     1.8219686342713090e-21     5.9626166772922184e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219686342713090e-21     4.7079406552558532e-39     1.8219686342713090e-21     2.5839855674237667e-18    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329529514069634e-21	   -9.1098431713565452e-22	    1.8219686342713090e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.397. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.17e-08	1.17e-08	1.17e-08	1.17e-08	1.17e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.17e-08	 1.17e-08	 1.17e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.06e-08	-2.06e-08	-2.06e-08	-2.06e-08	-2.06e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e-05	-1.13e-05	-1.13e-05	-1.13e-05	-1.13e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e-08	-1.16e-08	-1.16e-08	-1.16e-08	-1.16e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.06e-08	-2.06e-08	-2.06e-08		Q_N  
  -1.13e-05	-1.13e-05	-1.13e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.16e-08	-1.16e-08	-1.16e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===========================================>>                                                       ]
Ratio    :   138/  315; Percent :  43.80%; Used Time :      00:04:07; Left Time :      00:05:24

D:\CATKINAS\Examples/result_map/par1/data032.mat

Run the sample 33 now @ T/K: 350 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.088. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.307
Elapsed time: 00:00:00.142. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385034463e-06
Q_N      =   1.0212257803e-08
Q_NH     =   4.9756437563e-06
Q_NH2    =   9.9998577104e-01
Q_v      =   4.5984433363e-09
P_H2     =   1.1886698944e+01
P_N2     =   3.9622329813e+00
P_NH3    =   2.6510255546e-21
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842888457308670e-12     2.2842888429979104e-12     2.7329567595274935e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098559038108880e-22     3.8719243083293946e-30     9.1098558650916463e-22     4.2502585652421442e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8510929997665771e-21     2.9121826748247958e-23     1.8219711730183293e-21     1.5732233200557843e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    3.9593347637639721e-21     2.1373635907456428e-21     1.8219711730183293e-21     5.3982896579165274e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219711730183293e-21     2.9705180118385588e-39     1.8219711730183293e-21     1.6303869434539484e-18    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329567595274935e-21	   -9.1098558650916463e-22	    1.8219711730183293e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:01.345. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.042. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.17e-08	1.17e-08	1.17e-08	1.17e-08	1.17e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.042. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.17e-08	 1.17e-08	 1.17e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.042. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.04e-08	-2.04e-08	-2.04e-08	-2.04e-08	-2.04e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.95e-06	-9.95e-06	-9.95e-06	-9.95e-06	-9.95e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.20e-09	-9.20e-09	-9.20e-09	-9.20e-09	-9.20e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.04e-08	-2.04e-08	-2.04e-08		Q_N  
  -9.95e-06	-9.95e-06	-9.95e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -9.20e-09	-9.20e-09	-9.20e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.042. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===================================================================================================>]
Ratio    :   314/  315; Percent :  99.68%; Used Time :      00:09:01; Left Time :      00:00:01

D:\CATKINAS\Examples/result_map/par1/data033.mat

Run the sample 34 now @ T/K: 350 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.172. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.583

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0632e+00; Elapsed time: 00:00:00.688;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6301e+00; Elapsed time: 00:00:00.342;
  try time: 03, ydiff: 2.5914e+00, norm(slop): 7.1815e+00; Elapsed time: 00:00:00.459;
  try time: 04, ydiff: 5.7365e+01, norm(slop): 4.0261e+00; Elapsed time: 00:00:00.736;
  try time: 05, ydiff: 3.5135e+01, norm(slop): 3.5831e+00; Elapsed time: 00:00:00.803;
  try time: 06, ydiff: 1.7272e+00, norm(slop): 3.5632e+00; Elapsed time: 00:00:00.395;
  try time: 07, ydiff: 1.9231e+00, norm(slop): 4.2544e+00; Elapsed time: 00:00:00.277;
  try time: 08, ydiff: 4.4227e+00, norm(slop): 4.8825e+00; Elapsed time: 00:00:00.594;
  try time: 09, ydiff: 1.9949e+00, norm(slop): 4.5508e+00; Elapsed time: 00:00:00.369;
  try time: 10, ydiff: 1.9886e+00, norm(slop): 4.1160e+00; Elapsed time: 00:00:00.384;
  try time: 11, ydiff: 1.7527e+00, norm(slop): 2.4410e+00; Elapsed time: 00:00:00.511;
  try time: 12, ydiff: 3.1217e+01, norm(slop): 1.8041e+00; Elapsed time: 00:00:00.871;
  try time: 13, ydiff: 2.0667e+02, norm(slop): 2.1286e+00; Elapsed time: 00:00:00.987;
  try time: 14, ydiff: 9.0864e+01, norm(slop): 1.2296e+00; Elapsed time: 00:00:01.043;
  try time: 15, ydiff: 3.3425e-01, norm(slop): 1.5246e-03; Elapsed time: 00:00:00.481;
  try time: 16, ydiff: 5.8747e-16, norm(slop): 6.5481e-16; Elapsed time: 00:00:00.221;
Elapsed time: 00:00:00.196. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385085587e-06
Q_N      =   1.0165050746e-08
Q_NH     =   4.4232125372e-06
Q_NH2    =   9.9998632446e-01
Q_v      =   3.6526753992e-09
P_H2     =   1.8839148236e+01
P_N2     =   6.2797160787e+00
P_NH3    =   2.6510284888e-21
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842913739264869e-12     2.2842913711935270e-12     2.7329597844050584e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098659863789651e-22     3.8362104251247907e-30     9.1098659480168612e-22     4.2110503391165985e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8425371795884402e-21     2.0563989985068197e-23     1.8219731896033722e-21     1.1160692013640391e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    3.5197433167437574e-21     1.6977701271403848e-21     1.8219731896033722e-21     4.8235623292867108e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219731896033722e-21     1.8742743054028701e-39     1.8219731896033722e-21     1.0287057548914228e-18    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329597844050584e-21	   -9.1098659480168612e-22	    1.8219731896033722e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:11.404. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e-08	1.18e-08	1.18e-08	1.18e-08	1.18e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.18e-08	 1.18e-08	 1.18e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.03e-08	-2.03e-08	-2.03e-08	-2.03e-08	-2.03e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.85e-06	-8.85e-06	-8.85e-06	-8.85e-06	-8.85e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.31e-09	-7.31e-09	-7.31e-09	-7.31e-09	-7.31e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.03e-08	-2.03e-08	-2.03e-08		Q_N  
  -8.85e-06	-8.85e-06	-8.85e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -7.31e-09	-7.31e-09	-7.31e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==>>                                                                                                ]
Ratio    :     7/  315; Percent :   2.22%; Used Time :      00:00:23; Left Time :      00:17:25

D:\CATKINAS\Examples/result_map/par1/data034.mat

Run the sample 35 now @ T/K: 350 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.173. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.612
Elapsed time: 00:00:00.277. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385126197e-06
Q_N      =   1.0132781826e-08
Q_NH     =   3.9844003864e-06
Q_NH2    =   9.9998676405e-01
Q_v      =   2.9014244773e-09
P_H2     =   2.9858037791e+01
P_N2     =   9.9526792637e+00
P_NH3    =   2.6510308195e-21
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842933821430694e-12     2.2842933794101071e-12     2.7329621871378654e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098739952451481e-22     3.8118930098024951e-30     9.1098739571262173e-22     4.1843531664566306e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8366888587971048e-21     1.4714067371861116e-23     1.8219747914252435e-21     8.0111921523266273e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    3.1705627251229470e-21     1.3485879336977034e-21     1.8219747914252435e-21     4.2534655536436622e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219747914252435e-21     1.1825892179269609e-39     1.8219747914252435e-21     6.4907002198525374e-19    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329621871378654e-21	   -9.1098739571262173e-22	    1.8219747914252435e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.400. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e-08	1.18e-08	1.18e-08	1.18e-08	1.18e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.18e-08	 1.18e-08	 1.18e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.03e-08	-2.03e-08	-2.03e-08	-2.03e-08	-2.03e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.97e-06	-7.97e-06	-7.97e-06	-7.97e-06	-7.97e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.80e-09	-5.80e-09	-5.80e-09	-5.80e-09	-5.80e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.03e-08	-2.03e-08	-2.03e-08		Q_N  
  -7.97e-06	-7.97e-06	-7.97e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -5.80e-09	-5.80e-09	-5.80e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==========>>                                                                                        ]
Ratio    :    33/  315; Percent :  10.47%; Used Time :      00:01:11; Left Time :      00:10:25

D:\CATKINAS\Examples/result_map/par1/data035.mat

Run the sample 36 now @ T/K: 350 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.181. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.671
Elapsed time: 00:00:00.267. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385158455e-06
Q_N      =   1.0110448979e-08
Q_NH     =   3.6358392303e-06
Q_NH2    =   9.9998711323e-01
Q_v      =   2.3046841879e-09
P_H2     =   4.7321800836e+01
P_N2     =   1.5773933612e+01
P_NH3    =   2.6510326708e-21
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842949773257122e-12     2.2842949745927478e-12     2.7329640956881935e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098803569117315e-22     3.7951085551792398e-30     9.1098803189606463e-22     4.1659257931964653e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8326414009626371e-21     1.0665337170507820e-23     1.8219760637921293e-21     5.8196530782866776e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.8931982846142514e-21     1.0712222208221223e-21     1.8219760637921293e-21     3.7025537672919911e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219760637921293e-21     7.4616439469320238e-40     1.8219760637921293e-21     4.0953578343954192e-19    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329640956881935e-21	   -9.1098803189606463e-22	    1.8219760637921293e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.420. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.133. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e-08	1.18e-08	1.18e-08	1.18e-08	1.18e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.18e-08	 1.18e-08	 1.18e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.02e-08	-2.02e-08	-2.02e-08	-2.02e-08	-2.02e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.27e-06	-7.27e-06	-7.27e-06	-7.27e-06	-7.27e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.61e-09	-4.61e-09	-4.61e-09	-4.61e-09	-4.61e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.02e-08	-2.02e-08	-2.02e-08		Q_N  
  -7.27e-06	-7.27e-06	-7.27e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -4.61e-09	-4.61e-09	-4.61e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===================>>                                                                               ]
Ratio    :    60/  315; Percent :  19.04%; Used Time :      00:02:00; Left Time :      00:08:41

D:\CATKINAS\Examples/result_map/par1/data036.mat

Run the sample 37 now @ T/K: 350 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.642
Elapsed time: 00:00:00.272. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385184078e-06
Q_N      =   1.0094791067e-08
Q_NH     =   3.3589670890e-06
Q_NH2    =   9.9998739059e-01
Q_v      =   1.8306762303e-09
P_H2     =   7.5000000000e+01
P_N2     =   2.5000000000e+01
P_NH3    =   2.6510341414e-21
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842962444239619e-12     2.2842962416909963e-12     2.7329656116984129e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098854101616716e-22     3.7833627937735356e-30     9.1098853723280436e-22     4.1530300584828022e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8298037222022141e-21     7.8266477366055770e-24     1.8219770744656087e-21     4.2773154528213614e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.6728796021348176e-21     8.5090252766920911e-22     1.8219770744656087e-21     3.1834674745154884e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219770744656087e-21     4.7079842733048982e-40     1.8219770744656087e-21     2.5839975372279392e-19    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329656116984129e-21	   -9.1098853723280436e-22	    1.8219770744656087e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.378. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e-08	1.18e-08	1.18e-08	1.18e-08	1.18e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.18e-08	 1.18e-08	 1.18e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.02e-08	-2.02e-08	-2.02e-08	-2.02e-08	-2.02e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.72e-06	-6.72e-06	-6.72e-06	-6.72e-06	-6.72e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.66e-09	-3.66e-09	-3.66e-09	-3.66e-09	-3.66e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.02e-08	-2.02e-08	-2.02e-08		Q_N  
  -6.72e-06	-6.72e-06	-6.72e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.66e-09	-3.66e-09	-3.66e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=====================================================>>                                             ]
Ratio    :   169/  315; Percent :  53.65%; Used Time :      00:04:57; Left Time :      00:04:22

D:\CATKINAS\Examples/result_map/par1/data037.mat

Run the sample 38 now @ T/K: 350 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.164. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.580
Elapsed time: 00:00:00.259. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385204431e-06
Q_N      =   1.0083667010e-08
Q_NH     =   3.1390396203e-06
Q_NH2    =   9.9998761090e-01
Q_v      =   1.4541581387e-09
P_H2     =   1.1886698944e+02
P_N2     =   3.9622329812e+01
P_NH3    =   2.6510353095e-21
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842972509156254e-12     2.2842972481826586e-12     2.7329668159048429e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098894240997672e-22     3.7750291582933510e-30     9.1098893863494770e-22     4.1438803288947676e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8277877541849526e-21     5.8098769150573399e-24     1.8219778772698954e-21     3.1786387132504241e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.4978740778025293e-21     6.7589620053263424e-22     1.8219778772698954e-21     2.7058858032076805e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219778772698954e-21     2.9705398726112166e-40     1.8219778772698954e-21     1.6303929425654498e-19    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329668159048429e-21	   -9.1098893863494770e-22	    1.8219778772698954e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.282. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e-08	1.18e-08	1.18e-08	1.18e-08	1.18e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.18e-08	 1.18e-08	 1.18e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.147. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.02e-08	-2.02e-08	-2.02e-08	-2.02e-08	-2.02e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.28e-06	-6.28e-06	-6.28e-06	-6.28e-06	-6.28e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.91e-09	-2.91e-09	-2.91e-09	-2.91e-09	-2.91e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.02e-08	-2.02e-08	-2.02e-08		Q_N  
  -6.28e-06	-6.28e-06	-6.28e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.91e-09	-2.91e-09	-2.91e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==============================================================>>                                    ]
Ratio    :   197/  315; Percent :  62.53%; Used Time :      00:05:41; Left Time :      00:03:28

D:\CATKINAS\Examples/result_map/par1/data038.mat

Run the sample 39 now @ T/K: 350 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.558
Elapsed time: 00:00:00.275. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385220598e-06
Q_N      =   1.0075659598e-08
Q_NH     =   2.9643449533e-06
Q_NH2    =   9.9998778590e-01
Q_v      =   1.1550790695e-09
P_H2     =   1.8839148236e+02
P_N2     =   6.2797160787e+01
P_NH3    =   2.6510362373e-21
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842980504002015e-12     2.2842980476672335e-12     2.7329677724379276e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098926124834519e-22     3.7690360584718639e-30     9.1098925747930912e-22     4.1373002062692646e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8263366326119962e-21     4.3581176533779231e-24     1.8219785149586182e-21     2.3862619714006481e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.3588621387003259e-21     5.3688362374170770e-22     1.8219785149586182e-21     2.2760279837189518e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219785149586182e-21     1.8742852617278305e-40     1.8219785149586182e-21     1.0287087615686842e-19    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329677724379276e-21	   -9.1098925747930912e-22	    1.8219785149586182e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.259. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e-08	1.18e-08	1.18e-08	1.18e-08	1.18e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.18e-08	 1.18e-08	 1.18e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.02e-08	-2.02e-08	-2.02e-08	-2.02e-08	-2.02e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.93e-06	-5.93e-06	-5.93e-06	-5.93e-06	-5.93e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.31e-09	-2.31e-09	-2.31e-09	-2.31e-09	-2.31e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.02e-08	-2.02e-08	-2.02e-08		Q_N  
  -5.93e-06	-5.93e-06	-5.93e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.31e-09	-2.31e-09	-2.31e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===============================>>                                                                   ]
Ratio    :   100/  315; Percent :  31.74%; Used Time :      00:03:04; Left Time :      00:06:44

D:\CATKINAS\Examples/result_map/par1/data039.mat

Run the sample 40 now @ T/K: 350 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.176. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.632
Elapsed time: 00:00:00.263. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385233440e-06
Q_N      =   1.0069821985e-08
Q_NH     =   2.8255800032e-06
Q_NH2    =   9.9998792491e-01
Q_v      =   9.1751204578e-10
P_H2     =   2.9858037791e+02
P_N2     =   9.9526792637e+01
P_NH3    =   2.6510369744e-21
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842986854532615e-12     2.2842986827202931e-12     2.7329685322378469e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098951451061890e-22     3.7646699322749881e-30     9.1098951074594891e-22     4.1325063267027380e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8252787474951472e-21     3.2997260032494592e-24     1.8219790214918978e-21     1.8077929235617925e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.2484409611539125e-21     4.2646193966201478e-22     1.8219790214918978e-21     1.8967006340391171e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219790214918978e-21     1.1825947090909342e-40     1.8219790214918978e-21     6.4907152889311852e-20    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329685322378469e-21	   -9.1098951074594891e-22	    1.8219790214918978e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.362. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.19e-08	1.19e-08	1.19e-08	1.19e-08	1.19e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.19e-08	 1.19e-08	 1.19e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-08	-2.01e-08	-2.01e-08	-2.01e-08	-2.01e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.65e-06	-5.65e-06	-5.65e-06	-5.65e-06	-5.65e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.84e-09	-1.84e-09	-1.84e-09	-1.84e-09	-1.84e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.01e-08	-2.01e-08	-2.01e-08		Q_N  
  -5.65e-06	-5.65e-06	-5.65e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.84e-09	-1.84e-09	-1.84e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=================================================>>                                                 ]
Ratio    :   155/  315; Percent :  49.20%; Used Time :      00:04:34; Left Time :      00:04:48

D:\CATKINAS\Examples/result_map/par1/data040.mat

Run the sample 41 now @ T/K: 350 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.170. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.595
Elapsed time: 00:00:00.540. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^00007.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.920

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0632e+00; Elapsed time: 00:00:00.636;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6301e+00; Elapsed time: 00:00:00.357;
  try time: 03, ydiff: 2.5914e+00, norm(slop): 7.1815e+00; Elapsed time: 00:00:00.491;
  try time: 04, ydiff: 5.7365e+01, norm(slop): 4.0261e+00; Elapsed time: 00:00:00.776;
  try time: 05, ydiff: 3.5135e+01, norm(slop): 3.5831e+00; Elapsed time: 00:00:00.817;
  try time: 06, ydiff: 1.7272e+00, norm(slop): 3.5632e+00; Elapsed time: 00:00:00.405;
  try time: 07, ydiff: 1.9631e+00, norm(slop): 4.2595e+00; Elapsed time: 00:00:00.297;
  try time: 08, ydiff: 2.5582e+00, norm(slop): 4.8720e+00; Elapsed time: 00:00:00.681;
  try time: 09, ydiff: 1.9949e+00, norm(slop): 4.5508e+00; Elapsed time: 00:00:00.375;
  try time: 10, ydiff: 1.9886e+00, norm(slop): 4.1159e+00; Elapsed time: 00:00:00.408;
  try time: 11, ydiff: 1.7528e+00, norm(slop): 2.4409e+00; Elapsed time: 00:00:00.541;
  try time: 12, ydiff: 3.1270e+01, norm(slop): 1.8043e+00; Elapsed time: 00:00:00.901;
  try time: 13, ydiff: 2.0714e+02, norm(slop): 2.1311e+00; Elapsed time: 00:00:01.057;
  try time: 14, ydiff: 9.7704e+01, norm(slop): 1.2886e+00; Elapsed time: 00:00:01.062;
  try time: 15, ydiff: 3.6239e-01, norm(slop): 1.6489e-03; Elapsed time: 00:00:00.493;
  try time: 16, ydiff: 2.2204e-16, norm(slop): 1.3639e-15; Elapsed time: 00:00:00.252;
Elapsed time: 00:00:00.222. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385243640e-06
Q_N      =   1.0065514932e-08
Q_NH     =   2.7153550579e-06
Q_NH2    =   9.9998803533e-01
Q_v      =   7.2880580413e-10
P_H2     =   4.7321800836e+02
P_N2     =   1.5773933612e+02
P_NH3    =   2.6510375598e-21
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842991898937648e-12     2.2842991871607956e-12     2.7329691357675431e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098971568396452e-22     3.7614501801257122e-30     9.1098971192251444e-22     4.1289710689013020e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8244982427512421e-21     2.5188189062134292e-24     1.8219794238450289e-21     1.3805543064898708e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.1607302583597673e-21     3.3875083451473874e-22     1.8219794238450289e-21     1.5677608679016139e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219794238450289e-21     7.4616714679195901e-41     1.8219794238450289e-21     4.0953653868235198e-20    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329691357675431e-21	   -9.1098971192251444e-22	    1.8219794238450289e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:12.629. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.19e-08	1.19e-08	1.19e-08	1.19e-08	1.19e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.19e-08	 1.19e-08	 1.19e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-08	-2.01e-08	-2.01e-08	-2.01e-08	-2.01e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.43e-06	-5.43e-06	-5.43e-06	-5.43e-06	-5.43e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e-09	-1.46e-09	-1.46e-09	-1.46e-09	-1.46e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.01e-08	-2.01e-08	-2.01e-08		Q_N  
  -5.43e-06	-5.43e-06	-5.43e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.46e-09	-1.46e-09	-1.46e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=====>>                                                                                             ]
Ratio    :    16/  315; Percent :   5.07%; Used Time :      00:00:45; Left Time :      00:14:21

D:\CATKINAS\Examples/result_map/par1/data041.mat

Run the sample 42 now @ T/K: 350 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.4909  -0.7120  -0.7204 
       G  -0.4753  -0.6963  -1.1766 
       H   0.0156   0.0157  -0.4562 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0156   0.0157   0.0196 
     TdS   0.4909   0.7120   0.7204 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.744   -0.231   -0.975   -0.951   -0.023   -0.744    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.618    1.002   -0.384    9.09e+03   2.68e-02   3.40e+05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.238    1.826   -0.588    1.09e-05   3.71e-14   2.93e+08    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.96e-08   1.27e-09   1.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    8.61e-11   4.65e-13   1.85e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    0.982    1.002    1.97e-16   5.30e-02   3.72e-15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.216 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.577
Elapsed time: 00:00:00.259. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2385251743e-06
Q_N      =   1.0062301889e-08
Q_NH     =   2.6278002543e-06
Q_NH2    =   9.9998812303e-01
Q_v      =   5.7891107863e-10
P_H2     =   7.5000000000e+02
P_N2     =   2.5000000000e+02
P_NH3    =   2.6510380248e-21
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2842995905850521e-12     2.2842995878520825e-12     2.7329696151676957e-21     9.9999999880358525e-01    (1):H2+2#<->2H#         0.618   -0.384    2.346   9.09e+03   2.68e-02   3.40e+05 
2    :    9.1098987548161430e-22     3.7590491557093063e-30     9.1098987172256524e-22     4.1263347232284045e-09    (2):N2+2#<->2N#         1.238   -0.588    2.346   1.09e-05   3.71e-14   2.93e+08 
3    :    1.8239159991359318e-21     1.9362556908013304e-24     1.8219797434451305e-21     1.0615925797671708e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.346   1.96e-08   1.27e-09   1.54e+01 
4    :    2.0910591430367561e-21     2.6907939959162578e-22     1.8219797434451305e-21     1.2868091296588255e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.346   8.61e-11   4.65e-13   1.85e+02 
5    :    1.8219797434451305e-21     4.7079980664623419e-41     1.8219797434451305e-21     2.5840013224077454e-20    (5):NH2#+H#<->NH3+2#    1.984    1.002    2.346   1.97e-16   5.30e-02   3.72e-15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7329696151676957e-21	   -9.1098987172256524e-22	    1.8219797434451305e-21	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.272. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-09	1.20e-09	1.20e-09	1.20e-09	1.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.19e-08	1.19e-08	1.19e-08	1.19e-08	1.19e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.58e-06	4.58e-06	4.58e-06	4.58e-06	4.58e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-09	 1.20e-09	 1.20e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.19e-08	 1.19e-08	 1.19e-08		(3):N#+H#<->NH#+#   
   4.58e-06	 4.58e-06	 4.58e-06		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	-1.85e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-08	-2.01e-08	-2.01e-08	-2.01e-08	-2.01e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.26e-06	-5.26e-06	-5.26e-06	-5.26e-06	-5.26e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e-09	-1.16e-09	-1.16e-09	-1.16e-09	-1.16e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-05	-1.85e-05	-1.85e-05		Q_H  
  -2.01e-08	-2.01e-08	-2.01e-08		Q_N  
  -5.26e-06	-5.26e-06	-5.26e-06		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.16e-09	-1.16e-09	-1.16e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===========>>                                                                                       ]
Ratio    :    35/  315; Percent :  11.11%; Used Time :      00:01:14; Left Time :      00:10:04

D:\CATKINAS\Examples/result_map/par1/data042.mat

Run the sample 43 now @ T/K: 400 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.170. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.584
Elapsed time: 00:00:00.275. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0354616855e-04
Q_N      =   2.3803487263e-06
Q_NH     =   5.1440204804e-04
Q_NH2    =   9.9937464556e-01
Q_v      =   5.0258720804e-06
P_H2     =   7.5000000000e-02
P_N2     =   2.5000000000e-02
P_NH3    =   1.4443034286e-16
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0903850469927809e-08     2.0903850339645533e-08     1.3028227735059961e-16     9.9999999376754645e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3427890949572932e-17     4.6516603973221711e-22     4.3427425783533203e-17     1.0711227958833021e-05    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    2.0594216850579698e-15     1.9725668334909034e-15     8.6854851567066406e-17     9.5782561085122231e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    3.8509293426144276e-15     3.7640744910473616e-15     8.6854851567066406e-17     9.7744574261440487e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6854851567421504e-17     3.5510005853268454e-28     8.6854851567066406e-17     4.0884308950437433e-12    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3028227735059961e-16	   -4.3427425783533203e-17	    8.6854851567066406e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.370. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.02e-07	-7.02e-07	-7.02e-07	-7.02e-07	-7.02e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.28e-05	2.28e-05	2.28e-05	2.28e-05	2.28e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -7.02e-07	-7.02e-07	-7.02e-07		(3):N#+H#<->NH#+#   
   2.28e-05	 2.28e-05	 2.28e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.76e-06	-4.76e-06	-4.76e-06	-4.76e-06	-4.76e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e-03	-1.03e-03	-1.03e-03	-1.03e-03	-1.03e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e-05	-1.01e-05	-1.01e-05	-1.01e-05	-1.01e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -4.76e-06	-4.76e-06	-4.76e-06		Q_N  
  -1.03e-03	-1.03e-03	-1.03e-03		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.01e-05	-1.01e-05	-1.01e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=====================================================>>                                             ]
Ratio    :   167/  315; Percent :  53.01%; Used Time :      00:04:56; Left Time :      00:04:28

D:\CATKINAS\Examples/result_map/par1/data043.mat

Run the sample 44 now @ T/K: 400 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.158. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.553
Elapsed time: 00:00:00.320. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0355643045e-04
Q_N      =   1.5475105186e-06
Q_NH     =   4.1103353882e-04
Q_NH2    =   9.9947986993e-01
Q_v      =   3.9925877419e-06
P_H2     =   1.1886698944e-01
P_N2     =   3.9622329812e-02
P_NH3    =   1.4445986517e-16
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0907994009259542e-08     2.0907993878950633e-08     1.3030890772750158e-16     9.9999999376750792e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3436499180602072e-17     1.9660476820977081e-22     4.3436302575833861e-17     4.5262572241910974e-06    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    1.3390023607126189e-15     1.2521297555609512e-15     8.6872605151667723e-17     9.3512139507697800e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    3.0773944042830269e-15     2.9905217991313592e-15     8.6872605151667723e-17     9.7177072752496041e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6872605151891858e-17     2.2414320817741054e-28     8.6872605151667723e-17     2.5801368312313040e-12    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3030890772750158e-16	   -4.3436302575833861e-17	    8.6872605151667723e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.282. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.86e-07	-3.86e-07	-3.86e-07	-3.86e-07	-3.86e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.30e-05	2.30e-05	2.30e-05	2.30e-05	2.30e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -3.86e-07	-3.86e-07	-3.86e-07		(3):N#+H#<->NH#+#   
   2.30e-05	 2.30e-05	 2.30e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.138. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.10e-06	-3.10e-06	-3.10e-06	-3.10e-06	-3.10e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.22e-04	-8.22e-04	-8.22e-04	-8.22e-04	-8.22e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.99e-06	-7.99e-06	-7.99e-06	-7.99e-06	-7.99e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -3.10e-06	-3.10e-06	-3.10e-06		Q_N  
  -8.22e-04	-8.22e-04	-8.22e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -7.99e-06	-7.99e-06	-7.99e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=================>>                                                                                 ]
Ratio    :    56/  315; Percent :  17.77%; Used Time :      00:01:52; Left Time :      00:08:49

D:\CATKINAS\Examples/result_map/par1/data044.mat

Run the sample 45 now @ T/K: 400 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.160. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.573
Elapsed time: 00:00:00.257. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0356481312e-04
Q_N      =   1.0202241612e-06
Q_NH     =   3.2890945542e-04
Q_NH2    =   9.9956333383e-01
Q_v      =   3.1716818930e-06
P_H2     =   1.8839148236e-01
P_N2     =   6.2797160787e-02
P_NH3    =   1.4448362331e-16
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0911379058525794e-08     2.0911378928195455e-08     1.3033033857662373e-16     9.9999999376749193e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3443531643382324e-17     8.5451174415244881e-23     4.3443446192207907e-17     1.9669481550600754e-06    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    8.8283286298594588e-16     7.9594597060153009e-16     8.6886892384415814e-17     9.0158171945418508e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    2.4627334659892275e-15     2.3758465736048119e-15     8.6886892384415814e-17     9.6471932769650526e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6886892384557292e-17     1.4147096315521058e-28     8.6886892384415814e-17     1.6282198531058835e-12    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3033033857662373e-16	   -4.3443446192207907e-17	    8.6886892384415814e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.316. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.86e-07	-1.86e-07	-1.86e-07	-1.86e-07	-1.86e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.31e-05	2.31e-05	2.31e-05	2.31e-05	2.31e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -1.86e-07	-1.86e-07	-1.86e-07		(3):N#+H#<->NH#+#   
   2.31e-05	 2.31e-05	 2.31e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.04e-06	-2.04e-06	-2.04e-06	-2.04e-06	-2.04e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.58e-04	-6.58e-04	-6.58e-04	-6.58e-04	-6.58e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.34e-06	-6.34e-06	-6.34e-06	-6.34e-06	-6.34e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.04e-06	-2.04e-06	-2.04e-06		Q_N  
  -6.58e-04	-6.58e-04	-6.58e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -6.34e-06	-6.34e-06	-6.34e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==========================>>                                                                        ]
Ratio    :    85/  315; Percent :  26.98%; Used Time :      00:02:39; Left Time :      00:07:19

D:\CATKINAS\Examples/result_map/par1/data045.mat

Run the sample 46 now @ T/K: 400 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.158. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.549
Elapsed time: 00:00:00.268. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0357156287e-04
Q_N      =   6.8612014165e-07
Q_NH     =   2.6366617963e-04
Q_NH2    =   9.9962955662e-01
Q_v      =   2.5195206762e-06
P_H2     =   2.9858037791e-01
P_N2     =   9.9526792637e-02
P_NH3    =   1.4450261283e-16
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0914104912160885e-08     2.0914104781813417e-08     1.3034746792428341e-16     9.9999999376748527e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3449194622773586e-17     3.8648012446818378e-23     4.3449155974761142e-17     8.8949893737642014e-07    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    5.9376057730512335e-16     5.0686226535560105e-16     8.6898311949522285e-17     8.5364755547779192e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.9743483621537892e-15     1.8874500502042672e-15     8.6898311949522285e-17     9.5598633269828526e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6898311949611574e-17     8.9285512064812954e-29     8.6898311949522285e-17     1.0274711908855678e-12    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3034746792428341e-16	   -4.3449155974761142e-17	    8.6898311949522285e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.336. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.95e-08	-5.95e-08	-5.95e-08	-5.95e-08	-5.95e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
  -5.95e-08	-5.95e-08	-5.95e-08		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.145. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e-06	-1.37e-06	-1.37e-06	-1.37e-06	-1.37e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.27e-04	-5.27e-04	-5.27e-04	-5.27e-04	-5.27e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.04e-06	-5.04e-06	-5.04e-06	-5.04e-06	-5.04e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -1.37e-06	-1.37e-06	-1.37e-06		Q_N  
  -5.27e-04	-5.27e-04	-5.27e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -5.04e-06	-5.04e-06	-5.04e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===================================================================>>                               ]
Ratio    :   213/  315; Percent :  67.61%; Used Time :      00:06:07; Left Time :      00:02:59

D:\CATKINAS\Examples/result_map/par1/data046.mat

Run the sample 47 now @ T/K: 400 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.117. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.412
Elapsed time: 00:00:00.175. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0357696000e-04
Q_N      =   4.7420656438e-07
Q_NH     =   2.1183543110e-04
Q_NH2    =   9.9968211197e-01
Q_v      =   2.0014307005e-06
P_H2     =   4.7321800836e-01
P_N2     =   1.5773933612e-01
P_NH3    =   1.4451774048e-16
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0916284643537978e-08     2.0916284513176865e-08     1.3036111370456564e-16     9.9999999376748228e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3453723029474538e-17     1.8461285994903746e-23     4.3453704568188542e-17     4.2484935024742316e-07    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    4.1039435914949997e-16     3.2348695001312286e-16     8.6907409136377084e-17     7.8823439650466021e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.5863192292243027e-15     1.4994118200879256e-15     8.6907409136377084e-17     9.4521442624201557e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6907409136433439e-17     5.6347119267732930e-29     8.6907409136377084e-17     6.4835806092522226e-13    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3036111370456564e-16	   -4.3453704568188542e-17	    8.6907409136377084e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:01.918. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.09e-08	2.09e-08	2.09e-08	2.09e-08	2.09e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   2.09e-08	 2.09e-08	 2.09e-08		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.068. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.48e-07	-9.48e-07	-9.48e-07	-9.48e-07	-9.48e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.24e-04	-4.24e-04	-4.24e-04	-4.24e-04	-4.24e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.064. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.00e-06	-4.00e-06	-4.00e-06	-4.00e-06	-4.00e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -9.48e-07	-9.48e-07	-9.48e-07		Q_N  
  -4.24e-04	-4.24e-04	-4.24e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -4.00e-06	-4.00e-06	-4.00e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.058. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===================================================================================================>]
Ratio    :   312/  315; Percent :  99.04%; Used Time :      00:08:54; Left Time :      00:00:05

D:\CATKINAS\Examples/result_map/par1/data047.mat

Run the sample 48 now @ T/K: 400 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.156. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.604
Elapsed time: 00:00:00.240. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0358126080e-04
Q_N      =   3.3962330732e-07
Q_NH     =   1.7066091431e-04
Q_NH2    =   9.9972382834e-01
Q_v      =   1.5898589277e-06
P_H2     =   7.5000000000e-01
P_N2     =   2.5000000000e-01
P_NH3    =   1.4452977217e-16
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0918021679961468e-08     2.0918021549589502e-08     1.3037196679507523e-16     9.9999999376748105e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3457331734410659e-17     9.4693855841120594e-24     4.3457322265025074e-17     2.1790075934675828e-07    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    2.9393367245370166e-16     2.0701902792365150e-16     8.6914644530050148e-17     7.0430524749170975e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.2780389463701093e-15     1.1911243018400592e-15     8.6914644530050148e-17     9.3199374340124341e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6914644530085709e-17     3.5558541430466919e-29     8.6914644530050148e-17     4.0912025381589455e-13    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3037196679507523e-16	   -4.3457322265025074e-17	    8.6914644530050148e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.343. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.20e-08	7.20e-08	7.20e-08	7.20e-08	7.20e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   7.20e-08	 7.20e-08	 7.20e-08		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.148. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.79e-07	-6.79e-07	-6.79e-07	-6.79e-07	-6.79e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.41e-04	-3.41e-04	-3.41e-04	-3.41e-04	-3.41e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.18e-06	-3.18e-06	-3.18e-06	-3.18e-06	-3.18e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -6.79e-07	-6.79e-07	-6.79e-07		Q_N  
  -3.41e-04	-3.41e-04	-3.41e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.18e-06	-3.18e-06	-3.18e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [====================================================>>                                              ]
Ratio    :   166/  315; Percent :  52.69%; Used Time :      00:04:51; Left Time :      00:04:26

D:\CATKINAS\Examples/result_map/par1/data048.mat

Run the sample 49 now @ T/K: 400 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.603
Elapsed time: 00:00:00.274. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0358468217e-04
Q_N      =   2.5401483353e-07
Q_NH     =   1.3795238112e-04
Q_NH2    =   9.9975694601e-01
Q_v      =   1.2629115491e-06
P_H2     =   1.1886698944e+00
P_N2     =   3.9622329812e-01
P_NH3    =   1.4453933407e-16
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0919403580697433e-08     2.0919403450316841e-08     1.3038059203610172e-16     9.9999999376748039e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3460202642550329e-17     5.2971830933346693e-24     4.3460197345367235e-17     1.2188583511454654e-07    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    2.1984939627269871e-16     1.3292900158196424e-16     8.6920394690734471e-17     6.0463664597505018e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.0331266543402286e-15     9.4620625964949404e-16     8.6920394690734471e-17     9.1586666133762351e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6920394690756917e-17     2.2438889481128373e-29     8.6920394690734471e-17     2.5815448216682472e-13    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3038059203610172e-16	   -4.3460197345367235e-17	    8.6920394690734471e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.385. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.04e-07	1.04e-07	1.04e-07	1.04e-07	1.04e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.04e-07	 1.04e-07	 1.04e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.08e-07	-5.08e-07	-5.08e-07	-5.08e-07	-5.08e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.76e-04	-2.76e-04	-2.76e-04	-2.76e-04	-2.76e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.53e-06	-2.53e-06	-2.53e-06	-2.53e-06	-2.53e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -5.08e-07	-5.08e-07	-5.08e-07		Q_N  
  -2.76e-04	-2.76e-04	-2.76e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.53e-06	-2.53e-06	-2.53e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=======>>                                                                                           ]
Ratio    :    25/  315; Percent :   7.93%; Used Time :      00:00:59; Left Time :      00:11:39

D:\CATKINAS\Examples/result_map/par1/data049.mat

Run the sample 50 now @ T/K: 400 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.160. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.558
Elapsed time: 00:00:00.266. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0358740169e-04
Q_N      =   1.9945108342e-07
Q_NH     =   1.1196952381e-04
Q_NH2    =   9.9978324043e-01
Q_v      =   1.0031926386e-06
P_H2     =   1.8839148236e+00
P_N2     =   6.2797160787e-01
P_NH3    =   1.4454693042e-16
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0920502034021600e-08     2.0920501903634156e-08     1.3038744426268941e-16     9.9999999376748017e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3462484686771984e-17     3.2658755140168224e-24     4.3462481420896471e-17     7.5142402408733129e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    1.7262909762292900e-16     8.5704134781136051e-17     8.6924962841792941e-17     4.9646401424363718e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    8.3856281144588664e-16     7.5163784860409368e-16     8.6924962841792941e-17     8.9634054640234628e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6924962841807104e-17     1.4159469659438420e-29     8.6924962841792941e-17     1.6289301941039580e-13    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3038744426268941e-16	   -4.3462481420896471e-17	    8.6924962841792941e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.258. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.25e-07	1.25e-07	1.25e-07	1.25e-07	1.25e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.25e-07	 1.25e-07	 1.25e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.132. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.99e-07	-3.99e-07	-3.99e-07	-3.99e-07	-3.99e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.24e-04	-2.24e-04	-2.24e-04	-2.24e-04	-2.24e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-06	-2.01e-06	-2.01e-06	-2.01e-06	-2.01e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -3.99e-07	-3.99e-07	-3.99e-07		Q_N  
  -2.24e-04	-2.24e-04	-2.24e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.01e-06	-2.01e-06	-2.01e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===========>>                                                                                       ]
Ratio    :    37/  315; Percent :  11.74%; Used Time :      00:01:16; Left Time :      00:09:47

D:\CATKINAS\Examples/result_map/par1/data050.mat

Run the sample 51 now @ T/K: 400 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.159. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.578
Elapsed time: 00:00:00.234. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0358956246e-04
Q_N      =   1.6458871373e-07
Q_NH     =   9.1329631833e-05
Q_NH2    =   9.9980411934e-01
Q_v      =   7.9688085988e-07
P_H2     =   2.9858037791e+00
P_N2     =   9.9526792637e-01
P_NH3    =   1.4455296429e-16
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0921374823736801e-08     2.0921374693343914e-08     1.3039288706807288e-16     9.9999999376747994e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3464297913317408e-17     2.2239597836796156e-24     4.3464295689357625e-17     5.1167507366964667e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    1.4245795669671292e-16     5.5529365317997673e-17     8.6928591378715251e-17     3.8979476194662394e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    6.8400067954731823e-16     5.9707208816860298e-16     8.6928591378715251e-17     8.7291154237413060e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6928591378724187e-17     8.9347670484739456e-30     8.6928591378715251e-17     1.0278283481608025e-13    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3039288706807288e-16	   -4.3464295689357625e-17	    8.6928591378715251e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.405. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.38e-07	1.38e-07	1.38e-07	1.38e-07	1.38e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.38e-07	 1.38e-07	 1.38e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.29e-07	-3.29e-07	-3.29e-07	-3.29e-07	-3.29e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.099. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.83e-04	-1.83e-04	-1.83e-04	-1.83e-04	-1.83e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.134. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.59e-06	-1.59e-06	-1.59e-06	-1.59e-06	-1.59e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -3.29e-07	-3.29e-07	-3.29e-07		Q_N  
  -1.83e-04	-1.83e-04	-1.83e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.59e-06	-1.59e-06	-1.59e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.102. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=================================================================================================>> ]
Ratio    :   307/  315; Percent :  97.46%; Used Time :      00:08:41; Left Time :      00:00:13

D:\CATKINAS\Examples/result_map/par1/data051.mat

Run the sample 52 now @ T/K: 400 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.590
Elapsed time: 00:00:00.245. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359127897e-04
Q_N      =   1.4224687765e-07
Q_NH     =   7.4934168121e-05
Q_NH2    =   9.9982069931e-01
Q_v      =   6.3299545545e-07
P_H2     =   4.7321800836e+00
P_N2     =   1.5773933612e+00
P_NH3    =   1.4455775676e-16
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0922068175259930e-08     2.0922068044862718e-08     1.3039721008392025e-16     9.9999999376747994e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3465738355803325e-17     1.6611632391361730e-24     4.3465736694640085e-17     3.8217761896465822e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    1.2312226556380821e-16     3.6190792174528041e-17     8.6931473389280170e-17     2.9394189595847009e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    5.6121841506444892e-16     4.7428694167516873e-16     8.6931473389280170e-17     8.4510224351904562e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6931473389285803e-17     5.6378306294979574e-30     8.6931473389280170e-17     6.4853733747860446e-14    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3039721008392025e-16	   -4.3465736694640085e-17	    8.6931473389280170e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.386. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.47e-07	1.47e-07	1.47e-07	1.47e-07	1.47e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.47e-07	 1.47e-07	 1.47e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.84e-07	-2.84e-07	-2.84e-07	-2.84e-07	-2.84e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e-04	-1.50e-04	-1.50e-04	-1.50e-04	-1.50e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e-06	-1.27e-06	-1.27e-06	-1.27e-06	-1.27e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.84e-07	-2.84e-07	-2.84e-07		Q_N  
  -1.50e-04	-1.50e-04	-1.50e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.27e-06	-1.27e-06	-1.27e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=======================================================================>>                           ]
Ratio    :   226/  315; Percent :  71.74%; Used Time :      00:06:27; Left Time :      00:02:35

D:\CATKINAS\Examples/result_map/par1/data052.mat

Run the sample 53 now @ T/K: 400 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.177. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.581
Elapsed time: 00:00:00.277. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359264244e-04
Q_N      =   1.2787612668e-07
Q_NH     =   6.1910400638e-05
Q_NH2    =   9.9983386627e-01
Q_v      =   5.0281278064e-07
P_H2     =   7.5000000000e+00
P_N2     =   2.5000000000e+00
P_NH3    =   1.4456156318e-16
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0922618930815013e-08     2.0922618800414367e-08     1.3040064363517816e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3466882554199713e-17     1.3424736604125699e-24     4.3466881211726048e-17     3.0884976826636070e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    1.1068507032215230e-16     2.3751307898700196e-17     8.6933762423452096e-17     2.1458456709266466e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    4.6368319166506606e-16     3.7674942924161394e-16     8.6933762423452096e-17     8.1251474285432523e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6933762423455658e-17     3.5574179532768806e-30     8.6933762423452096e-17     4.0921016807585577e-14    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3040064363517816e-16	   -4.3466881211726048e-17	    8.6933762423452096e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.290. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.52e-07	1.52e-07	1.52e-07	1.52e-07	1.52e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.52e-07	 1.52e-07	 1.52e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.56e-07	-2.56e-07	-2.56e-07	-2.56e-07	-2.56e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e-04	-1.24e-04	-1.24e-04	-1.24e-04	-1.24e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e-06	-1.01e-06	-1.01e-06	-1.01e-06	-1.01e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.56e-07	-2.56e-07	-2.56e-07		Q_N  
  -1.24e-04	-1.24e-04	-1.24e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.01e-06	-1.01e-06	-1.01e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [========================>>                                                                          ]
Ratio    :    77/  315; Percent :  24.44%; Used Time :      00:02:26; Left Time :      00:07:41

D:\CATKINAS\Examples/result_map/par1/data053.mat

Run the sample 54 now @ T/K: 400 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.181. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.652
Elapsed time: 00:00:00.246. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359372544e-04
Q_N      =   1.1859123132e-07
Q_NH     =   5.1565009835e-05
Q_NH2    =   9.9984432327e-01
Q_v      =   3.9940256392e-07
P_H2     =   1.1886698944e+01
P_N2     =   3.9622329813e+00
P_NH3    =   1.4456458644e-16
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0923056400696244e-08     2.0923056270292872e-08     1.3040337073872046e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3467791400841296e-17     1.1546011449061798e-24     4.3467790246240156e-17     2.6562222457058930e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    1.0264946512657004e-16     1.5713884634089741e-17     8.6935580492480312e-17     1.5308296652801864e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    3.8620454811276315e-16     2.9926896762028282e-16     8.6935580492480312e-17     7.7489757456948161e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6935580492482556e-17     2.2446728591906698e-30     8.6935580492480312e-17     2.5819955954452619e-14    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3040337073872046e-16	   -4.3467790246240156e-17	    8.6935580492480312e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.476. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e-07	1.56e-07	1.56e-07	1.56e-07	1.56e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.56e-07	 1.56e-07	 1.56e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.37e-07	-2.37e-07	-2.37e-07	-2.37e-07	-2.37e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e-04	-1.03e-04	-1.03e-04	-1.03e-04	-1.03e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.99e-07	-7.99e-07	-7.99e-07	-7.99e-07	-7.99e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.37e-07	-2.37e-07	-2.37e-07		Q_N  
  -1.03e-04	-1.03e-04	-1.03e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -7.99e-07	-7.99e-07	-7.99e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [================================================>>                                                  ]
Ratio    :   152/  315; Percent :  48.25%; Used Time :      00:04:30; Left Time :      00:04:55

D:\CATKINAS\Examples/result_map/par1/data054.mat

Run the sample 55 now @ T/K: 400 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.585
Elapsed time: 00:00:00.255. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359458566e-04
Q_N      =   1.1256008375e-07
Q_NH     =   4.3347219547e-05
Q_NH2    =   9.9985262838e-01
Q_v      =   3.1725936797e-07
P_H2     =   1.8839148236e+01
P_N2     =   6.2797160787e+00
P_NH3    =   1.4456698769e-16
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0923403882387657e-08     2.0923403751982120e-08     1.3040553676877931e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3468513296408976e-17     1.0401492069579054e-24     4.3468512256259770e-17     2.3928796456993945e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    9.7429870711766366e-17     1.0492846199246818e-17     8.6937024512519540e-17     1.0769639867724493e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    3.2465876382078632e-16     2.3772173930826678e-16     8.6937024512519540e-17     7.3222030574690011e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6937024512520958e-17     1.4163398730636752e-30     8.6937024512519540e-17     1.6291561403274037e-14    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3040553676877931e-16	   -4.3468512256259770e-17	    8.6937024512519540e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.244. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.58e-07	1.58e-07	1.58e-07	1.58e-07	1.58e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.58e-07	 1.58e-07	 1.58e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.25e-07	-2.25e-07	-2.25e-07	-2.25e-07	-2.25e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.67e-05	-8.67e-05	-8.67e-05	-8.67e-05	-8.67e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.35e-07	-6.35e-07	-6.35e-07	-6.35e-07	-6.35e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.25e-07	-2.25e-07	-2.25e-07		Q_N  
  -8.67e-05	-8.67e-05	-8.67e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -6.35e-07	-6.35e-07	-6.35e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==================>>                                                                                ]
Ratio    :    57/  315; Percent :  18.09%; Used Time :      00:01:52; Left Time :      00:08:38

D:\CATKINAS\Examples/result_map/par1/data055.mat

Run the sample 56 now @ T/K: 400 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.171. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.585
Elapsed time: 00:00:00.264. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359526892e-04
Q_N      =   1.0861746864e-07
Q_NH     =   3.6819499372e-05
Q_NH2    =   9.9985922460e-01
Q_v      =   2.5200973584e-07
P_H2     =   2.9858037791e+01
P_N2     =   9.9526792637e+00
P_NH3    =   1.4456889493e-16
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0923679886184964e-08     2.0923679755777707e-08     1.3040725718282475e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3469086696167475e-17     9.6855922423697345e-25     4.3469085727608252e-17     2.2281563700816565e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    9.4017838042229082e-17     7.0796665870125761e-18     8.6938171455216504e-17     7.5301312330035411e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    2.7576975218024474e-16     1.8883158072502824e-16     8.6938171455216504e-17     6.8474362845134229e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6938171455217392e-17     8.9367362336855107e-31     8.6938171455216504e-17     1.0279415916044313e-14    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3040725718282475e-16	   -4.3469085727608252e-17	    8.6938171455216504e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.238. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.60e-07	1.60e-07	1.60e-07	1.60e-07	1.60e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.60e-07	 1.60e-07	 1.60e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.132. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.17e-07	-2.17e-07	-2.17e-07	-2.17e-07	-2.17e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.36e-05	-7.36e-05	-7.36e-05	-7.36e-05	-7.36e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.04e-07	-5.04e-07	-5.04e-07	-5.04e-07	-5.04e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.17e-07	-2.17e-07	-2.17e-07		Q_N  
  -7.36e-05	-7.36e-05	-7.36e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -5.04e-07	-5.04e-07	-5.04e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [======================>>                                                                            ]
Ratio    :    72/  315; Percent :  22.85%; Used Time :      00:02:17; Left Time :      00:07:52

D:\CATKINAS\Examples/result_map/par1/data056.mat

Run the sample 57 now @ T/K: 400 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.179. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.695
Elapsed time: 00:00:00.238. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359581163e-04
Q_N      =   1.0602086112e-07
Q_NH     =   3.1634285531e-05
Q_NH2    =   9.9986446370e-01
Q_v      =   2.0017949730e-07
P_H2     =   4.7321800836e+01
P_N2     =   1.5773933612e+01
P_NH3    =   1.4457040982e-16
Elapsed time: 00:00:00.066. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0923899115987722e-08     2.0923898985579099e-08     1.3040862367429108e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3469542147567722e-17     9.2280402851995025e-25     4.3469541224763689e-17     2.1228749669993579e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    9.1770729831275880e-17     4.8316473817484958e-18     8.6939082449527379e-17     5.2649111439253785e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    2.3693491036309068e-16     1.4999582791356327e-16     8.6939082449527379e-17     6.3306765425028466e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6939082449527946e-17     5.6388175288283605e-31     8.6939082449527379e-17     6.4859409254772708e-15    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3040862367429108e-16	   -4.3469541224763689e-17	    8.6939082449527379e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.308. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.067. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.068. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.063. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.61e-07	1.61e-07	1.61e-07	1.61e-07	1.61e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.61e-07	 1.61e-07	 1.61e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.062. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.12e-07	-2.12e-07	-2.12e-07	-2.12e-07	-2.12e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.060. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.33e-05	-6.33e-05	-6.33e-05	-6.33e-05	-6.33e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.067. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.00e-07	-4.00e-07	-4.00e-07	-4.00e-07	-4.00e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.12e-07	-2.12e-07	-2.12e-07		Q_N  
  -6.33e-05	-6.33e-05	-6.33e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -4.00e-07	-4.00e-07	-4.00e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.070. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.069. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [==================================================================================================>>]
Ratio    :   310/  315; Percent :  98.41%; Used Time :      00:08:47; Left Time :      00:00:08

D:\CATKINAS\Examples/result_map/par1/data057.mat

Run the sample 58 now @ T/K: 400 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.106. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.374
Elapsed time: 00:00:00.141. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359624271e-04
Q_N      =   1.0429594764e-07
Q_NH     =   2.7515485040e-05
Q_NH2    =   9.9986862497e-01
Q_v      =   1.5900888837e-07
P_H2     =   7.5000000000e+01
P_N2     =   2.5000000000e+01
P_NH3    =   1.4457161308e-16
Elapsed time: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0924073251051893e-08     2.0924073120642184e-08     1.3040970906396611e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3469903914343090e-17     8.9302105008562526e-25     4.3469903021322038e-17     2.0543432804574682e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    9.0278035471011744e-17     3.3382294283676665e-18     8.6939806042644077e-17     3.6977205041635750e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    2.0608671889552801e-16     1.1914691285288392e-16     8.6939806042644077e-17     5.7813969522841169e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6939806042644434e-17     3.5579125557606557e-31     8.6939806042644077e-17     4.0923861205941504e-15    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3040970906396611e-16	   -4.3469903021322038e-17	    8.6939806042644077e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:01.604. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.060. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.61e-07	1.61e-07	1.61e-07	1.61e-07	1.61e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.067. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.61e-07	 1.61e-07	 1.61e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.09e-07	-2.09e-07	-2.09e-07	-2.09e-07	-2.09e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.064. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.50e-05	-5.50e-05	-5.50e-05	-5.50e-05	-5.50e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.18e-07	-3.18e-07	-3.18e-07	-3.18e-07	-3.18e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.09e-07	-2.09e-07	-2.09e-07		Q_N  
  -5.50e-05	-5.50e-05	-5.50e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.18e-07	-3.18e-07	-3.18e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.063. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===================================================================================================>]
Ratio    :   313/  315; Percent :  99.36%; Used Time :      00:08:55; Left Time :      00:00:03

D:\CATKINAS\Examples/result_map/par1/data058.mat

Run the sample 59 now @ T/K: 400 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.184. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.631
Elapsed time: 00:00:00.260. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359658512e-04
Q_N      =   1.0313884257e-07
Q_NH     =   2.4243781080e-05
Q_NH2    =   9.9987193019e-01
Q_v      =   1.2630566707e-07
P_H2     =   1.1886698944e+02
P_N2     =   3.9622329812e+01
P_NH3    =   1.4457256882e-16
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0924211567888154e-08     2.0924211437477582e-08     1.3041057118557455e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3470191268507352e-17     8.7331583327141938e-25     4.3470190395191516e-17     2.0089992884482809e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    8.9276746360234375e-17     2.3363655698513379e-18     8.6940380790383031e-17     2.6169922909421814e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.8158276341283467e-16     9.4642382622451622e-17     8.6940380790383031e-17     5.2120796513752199e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6940380790383253e-17     2.2449207384656129e-31     8.6940380790383031e-17     2.5821381480697754e-15    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3041057118557455e-16	   -4.3470190395191516e-17	    8.6940380790383031e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.374. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.62e-07	1.62e-07	1.62e-07	1.62e-07	1.62e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.62e-07	 1.62e-07	 1.62e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.06e-07	-2.06e-07	-2.06e-07	-2.06e-07	-2.06e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.85e-05	-4.85e-05	-4.85e-05	-4.85e-05	-4.85e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.53e-07	-2.53e-07	-2.53e-07	-2.53e-07	-2.53e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.06e-07	-2.06e-07	-2.06e-07		Q_N  
  -4.85e-05	-4.85e-05	-4.85e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.53e-07	-2.53e-07	-2.53e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=====================>>                                                                             ]
Ratio    :    68/  315; Percent :  21.58%; Used Time :      00:02:13; Left Time :      00:08:13

D:\CATKINAS\Examples/result_map/par1/data059.mat

Run the sample 60 now @ T/K: 400 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.588
Elapsed time: 00:00:00.521. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00009.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.040

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0648e+00; Elapsed time: 00:00:00.789;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6247e+00; Elapsed time: 00:00:00.320;
  try time: 03, ydiff: 2.7471e+00, norm(slop): 7.0058e+00; Elapsed time: 00:00:00.489;
  try time: 04, ydiff: 6.0636e+01, norm(slop): 3.9795e+00; Elapsed time: 00:00:00.789;
  try time: 05, ydiff: 3.4305e+00, norm(slop): 3.5673e+00; Elapsed time: 00:00:00.667;
  try time: 06, ydiff: 1.9016e+00, norm(slop): 4.1465e+00; Elapsed time: 00:00:00.270;
  try time: 07, ydiff: 1.9974e+00, norm(slop): 5.1335e+00; Elapsed time: 00:00:00.336;
  try time: 08, ydiff: 2.2106e+00, norm(slop): 4.9022e+00; Elapsed time: 00:00:00.612;
  try time: 09, ydiff: 1.9604e+00, norm(slop): 3.5197e+00; Elapsed time: 00:00:00.542;
  try time: 10, ydiff: 2.1689e+00, norm(slop): 1.4181e+00; Elapsed time: 00:00:00.624;
  try time: 11, ydiff: 8.9833e+01, norm(slop): 2.0325e+00; Elapsed time: 00:00:00.965;
  try time: 12, ydiff: 1.3978e+02, norm(slop): 1.6627e+00; Elapsed time: 00:00:01.017;
  try time: 13, ydiff: 1.5652e+00, norm(slop): 1.2201e-02; Elapsed time: 00:00:00.573;
  try time: 14, ydiff: 1.2947e-15, norm(slop): 5.3453e-16; Elapsed time: 00:00:00.219;
Elapsed time: 00:00:00.195. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359685709e-04
Q_N      =   1.0235414339e-07
Q_NH     =   2.1644958831e-05
Q_NH2    =   9.9987455550e-01
Q_v      =   1.0032842095e-07
P_H2     =   1.8839148236e+02
P_N2     =   6.2797160787e+01
P_NH3    =   1.4457332797e-16
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0924321434532517e-08     2.0924321304121259e-08     1.3041125597138261e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3470419517205224e-17     8.6007769134407628e-25     4.3470418657127534e-17     1.9785355211574727e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    8.8597745136239408e-17     1.6569078219843310e-18     8.6940837314255068e-17     1.8701467169807248e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.6211834878889418e-16     7.5177511474639101e-17     8.6940837314255068e-17     4.6371994309251868e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6940837314255216e-17     1.4164641029060715e-31     8.6940837314255068e-17     1.6292275835648314e-15    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3041125597138261e-16	   -4.3470418657127534e-17	    8.6940837314255068e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:11.294. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.62e-07	1.62e-07	1.62e-07	1.62e-07	1.62e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.62e-07	 1.62e-07	 1.62e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.05e-07	-2.05e-07	-2.05e-07	-2.05e-07	-2.05e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.33e-05	-4.33e-05	-4.33e-05	-4.33e-05	-4.33e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-07	-2.01e-07	-2.01e-07	-2.01e-07	-2.01e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.05e-07	-2.05e-07	-2.05e-07		Q_N  
  -4.33e-05	-4.33e-05	-4.33e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.01e-07	-2.01e-07	-2.01e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===>>                                                                                               ]
Ratio    :    12/  315; Percent :   3.80%; Used Time :      00:00:34; Left Time :      00:14:52

D:\CATKINAS\Examples/result_map/par1/data060.mat

Run the sample 61 now @ T/K: 400 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00003, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.583

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0641e+00; Elapsed time: 00:00:00.691;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6247e+00; Elapsed time: 00:00:00.420;
  try time: 03, ydiff: 2.7471e+00, norm(slop): 7.0058e+00; Elapsed time: 00:00:00.476;
  try time: 04, ydiff: 6.0636e+01, norm(slop): 3.9795e+00; Elapsed time: 00:00:00.761;
  try time: 05, ydiff: 3.4305e+00, norm(slop): 3.5673e+00; Elapsed time: 00:00:00.668;
  try time: 06, ydiff: 1.9016e+00, norm(slop): 4.1465e+00; Elapsed time: 00:00:00.287;
  try time: 07, ydiff: 2.0064e+00, norm(slop): 5.1345e+00; Elapsed time: 00:00:00.336;
  try time: 08, ydiff: 2.3816e+00, norm(slop): 4.9045e+00; Elapsed time: 00:00:00.655;
  try time: 09, ydiff: 1.9603e+00, norm(slop): 3.5196e+00; Elapsed time: 00:00:00.562;
  try time: 10, ydiff: 2.1706e+00, norm(slop): 1.4180e+00; Elapsed time: 00:00:00.632;
  try time: 11, ydiff: 8.9883e+01, norm(slop): 2.0328e+00; Elapsed time: 00:00:00.968;
  try time: 12, ydiff: 1.4101e+02, norm(slop): 1.6731e+00; Elapsed time: 00:00:01.040;
  try time: 13, ydiff: 1.5803e+00, norm(slop): 1.2316e-02; Elapsed time: 00:00:00.611;
  try time: 14, ydiff: 1.1644e-15, norm(slop): 7.7034e-16; Elapsed time: 00:00:00.220;
Elapsed time: 00:00:00.203. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359707313e-04
Q_N      =   1.0181564992e-07
Q_NH     =   1.9580631215e-05
Q_NH2    =   9.9987664079e-01
Q_v      =   7.9693863698e-08
P_H2     =   2.9858037791e+02
P_N2     =   9.9526792637e+01
P_NH3    =   1.4457393097e-16
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0924408703211094e-08     2.0924408572799294e-08     1.3041179990227347e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3470600818476115e-17     8.5105162009163815e-25     4.3470599967424492e-17     1.9577636473106198e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    8.8131808980062910e-17     1.1906090452139199e-18     8.6941199934848983e-17     1.3509413445527464e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.4665706898284254e-16     5.9715869047993567e-17     8.6941199934848983e-17     4.0718029797104249e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6941199934849082e-17     8.9373588403986979e-32     8.6941199934848983e-17     1.0279773970334048e-15    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3041179990227347e-16	   -4.3470599967424492e-17	    8.6941199934848983e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:10.547. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.62e-07	1.62e-07	1.62e-07	1.62e-07	1.62e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.62e-07	 1.62e-07	 1.62e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.04e-07	-2.04e-07	-2.04e-07	-2.04e-07	-2.04e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.92e-05	-3.92e-05	-3.92e-05	-3.92e-05	-3.92e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.59e-07	-1.59e-07	-1.59e-07	-1.59e-07	-1.59e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.04e-07	-2.04e-07	-2.04e-07		Q_N  
  -3.92e-05	-3.92e-05	-3.92e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.59e-07	-1.59e-07	-1.59e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=>>                                                                                                 ]
Ratio    :     6/  315; Percent :   1.90%; Used Time :      00:00:22; Left Time :      00:19:44

D:\CATKINAS\Examples/result_map/par1/data061.mat

Run the sample 62 now @ T/K: 400 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.154. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.587
Elapsed time: 00:00:00.246. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359724473e-04
Q_N      =   1.0144142449e-07
Q_NH     =   1.7940871366e-05
Q_NH2    =   9.9987829714e-01
Q_v      =   6.3303190926e-08
P_H2     =   4.7321800836e+02
P_N2     =   1.5773933612e+02
P_NH3    =   1.4457440994e-16
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0924478022226465e-08     2.0924477891814235e-08     1.3041223195317930e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3470744829200097e-17     8.4480700342807541e-25     4.3470743984393097e-17     1.9433920599874399e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    8.7808024230924788e-17     8.6653626213859342e-19     8.6941487968786193e-17     9.8685316032132188e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.3437564596211694e-16     4.7434157993330756e-17     8.6941487968786193e-17     3.5299668815510921e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6941487968786255e-17     5.6391295641401781e-32     8.6941487968786193e-17     6.4861203734685777e-16    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3041223195317930e-16	   -4.3470743984393097e-17	    8.6941487968786193e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.298. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.62e-07	1.62e-07	1.62e-07	1.62e-07	1.62e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.62e-07	 1.62e-07	 1.62e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.03e-07	-2.03e-07	-2.03e-07	-2.03e-07	-2.03e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.59e-05	-3.59e-05	-3.59e-05	-3.59e-05	-3.59e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e-07	-1.27e-07	-1.27e-07	-1.27e-07	-1.27e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.03e-07	-2.03e-07	-2.03e-07		Q_N  
  -3.59e-05	-3.59e-05	-3.59e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.27e-07	-1.27e-07	-1.27e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===============================================================================>>                   ]
Ratio    :   251/  315; Percent :  79.68%; Used Time :      00:07:06; Left Time :      00:01:51

D:\CATKINAS\Examples/result_map/par1/data062.mat

Run the sample 63 now @ T/K: 400 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.5771  -0.8299  -0.8443 
       G  -0.5465  -0.7991  -1.2808 
       H   0.0307   0.0308  -0.4365 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0306   0.0308   0.0393 
     TdS   0.5771   0.8299   0.8443 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    0.873   -0.123   -0.996   -0.951   -0.044   -0.873    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.705    1.002   -0.298    1.10e+04   1.95e+00   5.66e+03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.356    1.826   -0.470    6.88e-05   8.21e-11   8.38e+05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    8.36e-06   7.63e-07   1.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.23e-08   7.49e-10   9.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.106    0.878    8.39e-13   9.73e-02   8.62e-12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =  -0.087 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.200. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.684
Elapsed time: 00:00:00.289. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0359738103e-04
Q_N      =   1.0117793262e-07
Q_NH     =   1.6638359948e-05
Q_NH2    =   9.9987961280e-01
Q_v      =   5.0283578059e-08
P_H2     =   7.5000000000e+02
P_N2     =   2.5000000000e+02
P_NH3    =   1.4457479039e-16
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0924533083665633e-08     2.0924532953253056e-08     1.3041257513786694e-16     9.9999999376747983e-01    (1):H2+2#<->2H#         0.705   -0.298    2.314   1.10e+04   1.95e+00   5.66e+03 
2    :    4.3470859219712946e-17     8.4042396795862448e-25     4.3470858379288980e-17     1.9333042480501818e-08    (2):N2+2#<->2N#         1.356   -0.470    2.314   6.88e-05   8.21e-11   8.38e+05 
3    :    8.7580060046071411e-17     6.3834328749345399e-19     8.6941716758577960e-17     7.2886829166097181e-03    (3):N#+H#<->NH#+#       1.429   -0.083    2.314   8.36e-06   7.63e-07   1.10e+01 
4    :    1.2462010689488545e-16     3.7678390136307513e-17     8.6941716758577960e-17     3.0234599435938914e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.314   7.23e-08   7.49e-10   9.65e+01 
5    :    8.6941716758577985e-17     3.5580689409198699e-32     8.6941716758577960e-17     4.0924760558846655e-16    (5):NH2#+H#<->NH3+2#    1.984    0.878    2.314   8.39e-13   9.73e-02   8.62e-12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3041257513786694e-16	   -4.3470858379288980e-17	    8.6941716758577960e-17	
Eapp : 	                     2.314	                     2.314	                     2.314	

Elapsed time: 00:00:02.502. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.125. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-09	6.23e-09	6.23e-09	6.23e-09	6.23e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.63e-07	1.63e-07	1.63e-07	1.63e-07	1.63e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-05	2.32e-05	2.32e-05	2.32e-05	2.32e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-09	 6.23e-09	 6.23e-09		(1):H2+2#<->2H#     
  -1.00e+00	-1.00e+00	-1.00e+00		(2):N2+2#<->2N#     
   1.63e-07	 1.63e-07	 1.63e-07		(3):N#+H#<->NH#+#   
   2.32e-05	 2.32e-05	 2.32e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	-2.07e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.02e-07	-2.02e-07	-2.02e-07	-2.02e-07	-2.02e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.33e-05	-3.33e-05	-3.33e-05	-3.33e-05	-3.33e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e-07	-1.01e-07	-1.01e-07	-1.01e-07	-1.01e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-04	-2.07e-04	-2.07e-04		Q_H  
  -2.02e-07	-2.02e-07	-2.02e-07		Q_N  
  -3.33e-05	-3.33e-05	-3.33e-05		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.01e-07	-1.01e-07	-1.01e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   1.00e+00	 1.00e+00	 1.00e+00		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=====================>>                                                                             ]
Ratio    :    69/  315; Percent :  21.90%; Used Time :      00:02:13; Left Time :      00:08:04

D:\CATKINAS\Examples/result_map/par1/data063.mat

Run the sample 64 now @ T/K: 450 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.667
Elapsed time: 00:00:00.285. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7771925074e-04
Q_N      =   1.2387230802e-04
Q_NH     =   4.2308491605e-03
Q_NH2    =   9.9480181047e-01
Q_v      =   1.6574881156e-04
P_H2     =   7.4999999999e-02
P_N2     =   2.5000000000e-02
P_NH3    =   7.1339008881e-13
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5506273444563023e-05     2.5506272872555886e-05     5.7200713781633253e-13     9.9999997757386472e-01    (1):H2+2#<->2H#         0.793   -0.210    2.281   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9117921293082254e-13     5.1016699204501522e-16     1.9066904593877752e-13     2.6685275256866825e-03    (2):N2+2#<->2N#         1.476   -0.350    2.281   2.78e-04   3.32e-08   8.37e+03 
3    :    7.8890900266184641e-11     7.8509562174307080e-11     3.8133809187755504e-13     9.9516626010616072e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.281   9.40e-04   1.12e-04   8.39e+00 
4    :    3.9522375425833779e-11     3.9141037333956224e-11     3.8133809187755504e-13     9.9035133673599252e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.281   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8133809472445953e-13     2.8469044852613829e-21     3.8133809187755504e-13     7.4655653989105081e-09    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.281   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7200713781633253e-13	   -1.9066904593877752e-13	    3.8133809187755504e-13	
Eapp : 	                     2.281	                     2.281	                     2.281	

Elapsed time: 00:00:02.852. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.23e-08	2.23e-08	2.23e-08	2.23e-08	2.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.064. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.067. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.45e-05	-2.45e-05	-2.45e-05	-2.45e-05	-2.45e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.067. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.30e-05	3.30e-05	3.30e-05	3.30e-05	3.30e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.061. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.23e-08	 2.23e-08	 2.23e-08		(1):H2+2#<->2H#     
  -9.93e-01	-9.93e-01	-9.93e-01		(2):N2+2#<->2N#     
  -2.45e-05	-2.45e-05	-2.45e-05		(3):N#+H#<->NH#+#   
   3.30e-05	 3.30e-05	 3.30e-05		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.069. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.48e-04	-2.48e-04	-2.48e-04	-2.48e-04	-2.48e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.46e-03	-8.46e-03	-8.46e-03	-8.46e-03	-8.46e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.31e-04	-3.31e-04	-3.31e-04	-3.31e-04	-3.31e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -2.48e-04	-2.48e-04	-2.48e-04		Q_N  
  -8.46e-03	-8.46e-03	-8.46e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -3.31e-04	-3.31e-04	-3.31e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.058. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.96e-01	9.96e-01	9.96e-01	9.96e-01	9.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.95e-01	-9.95e-01	-9.95e-01		P_H2 
   9.96e-01	 9.96e-01	 9.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.070. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [=================================================================================================>> ]
Ratio    :   308/  315; Percent :  97.77%; Used Time :      00:08:45; Left Time :      00:00:12

D:\CATKINAS\Examples/result_map/par1/data064.mat

Run the sample 65 now @ T/K: 450 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.161. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.584
Elapsed time: 00:00:00.281. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7727785392e-04
Q_N      =   7.8647551582e-05
Q_NH     =   3.3722570644e-03
Q_NH2    =   9.9574024432e-01
Q_v      =   1.3157321175e-04
P_H2     =   1.1886698944e-01
P_N2     =   3.9622329812e-02
P_NH3    =   7.1359799096e-13
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5473059923525033e-05     2.5473059351351197e-05     5.7217383695316724e-13     9.9999997753807990e-01    (1):H2+2#<->2H#         0.793   -0.210    2.281   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9093026496809856e-13     2.0565265037612946e-16     1.9072461231772242e-13     1.0771087046387894e-03    (2):N2+2#<->2N#         1.476   -0.350    2.281   2.78e-04   3.32e-08   8.37e+03 
3    :    5.0055861736683701e-11     4.9674412512048253e-11     3.8144922463544485e-13     9.9237952936177509e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.281   9.40e-04   1.12e-04   8.39e+00 
4    :    3.1481340981417487e-11     3.1099891756782046e-11     3.8144922463544485e-13     9.8788332349436436e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.281   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8144922642990388e-13     1.7944590409672237e-21     3.8144922463544485e-13     4.7043195178611219e-09    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.281   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7217383695316724e-13	   -1.9072461231772242e-13	    3.8144922463544485e-13	
Eapp : 	                     2.281	                     2.281	                     2.281	

Elapsed time: 00:00:02.377. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.24e-08	2.24e-08	2.24e-08	2.24e-08	2.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.52e-05	-1.52e-05	-1.52e-05	-1.52e-05	-1.52e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.78e-05	5.78e-05	5.78e-05	5.78e-05	5.78e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.24e-08	 2.24e-08	 2.24e-08		(1):H2+2#<->2H#     
  -9.96e-01	-9.96e-01	-9.96e-01		(2):N2+2#<->2N#     
  -1.52e-05	-1.52e-05	-1.52e-05		(3):N#+H#<->NH#+#   
   5.78e-05	 5.78e-05	 5.78e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e-03	-1.35e-03	-1.35e-03	-1.35e-03	-1.35e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.57e-04	-1.57e-04	-1.57e-04	-1.57e-04	-1.57e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.74e-03	-6.74e-03	-6.74e-03	-6.74e-03	-6.74e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.63e-04	-2.63e-04	-2.63e-04	-2.63e-04	-2.63e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e-03	-1.35e-03	-1.35e-03		Q_H  
  -1.57e-04	-1.57e-04	-1.57e-04		Q_N  
  -6.74e-03	-6.74e-03	-6.74e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -2.63e-04	-2.63e-04	-2.63e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.97e-01	9.97e-01	9.97e-01	9.97e-01	9.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.97e-01	 9.97e-01	 9.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [============================================================================>>                      ]
Ratio    :   241/  315; Percent :  76.50%; Used Time :      00:06:54; Left Time :      00:02:09

D:\CATKINAS\Examples/result_map/par1/data065.mat

Run the sample 66 now @ T/K: 450 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.182. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.638
Elapsed time: 00:00:00.260. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7734555033e-04
Q_N      =   5.0036022511e-05
Q_NH     =   2.6890765038e-03
Q_NH2    =   9.9647901916e-01
Q_v      =   1.0452276342e-04
P_H2     =   1.8839148236e-01
P_N2     =   6.2797160787e-02
P_NH3    =   7.1419881540e-13
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5478152430070000e-05     2.5478151857414412e-05     5.7265558722426308e-13     9.9999997752366110e-01    (1):H2+2#<->2H#         0.793   -0.210    2.281   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9096843524002120e-13     8.3239498600172611e-17     1.9088519574142103e-13     4.3588092710479585e-04    (2):N2+2#<->2N#         1.476   -0.350    2.281   2.78e-04   3.32e-08   8.37e+03 
3    :    3.1849008874049591e-11     3.1467238482566750e-11     3.8177039148284205e-13     9.8801311547895898e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.281   9.40e-04   1.12e-04   8.39e+00 
4    :    2.5106091966168672e-11     2.4724321574685830e-11     3.8177039148284205e-13     9.8479371492794299e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.281   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8177039261624898e-13     1.1334069491696715e-21     3.8177039148284205e-13     2.9688183554583779e-09    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.281   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7265558722426308e-13	   -1.9088519574142103e-13	    3.8177039148284205e-13	
Eapp : 	                     2.281	                     2.281	                     2.281	

Elapsed time: 00:00:02.439. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.23e-06	-9.23e-06	-9.23e-06	-9.23e-06	-9.23e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.02e-05	7.02e-05	7.02e-05	7.02e-05	7.02e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.98e-01	-9.98e-01	-9.98e-01		(2):N2+2#<->2N#     
  -9.23e-06	-9.23e-06	-9.23e-06		(3):N#+H#<->NH#+#   
   7.02e-05	 7.02e-05	 7.02e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e-03	-1.35e-03	-1.35e-03	-1.35e-03	-1.35e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e-04	-1.00e-04	-1.00e-04	-1.00e-04	-1.00e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.38e-03	-5.38e-03	-5.38e-03	-5.38e-03	-5.38e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.09e-04	-2.09e-04	-2.09e-04	-2.09e-04	-2.09e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e-03	-1.35e-03	-1.35e-03		Q_H  
  -1.00e-04	-1.00e-04	-1.00e-04		Q_N  
  -5.38e-03	-5.38e-03	-5.38e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -2.09e-04	-2.09e-04	-2.09e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   9.98e-01	 9.98e-01	 9.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===========================================================================================>>       ]
Ratio    :   289/  315; Percent :  91.74%; Used Time :      00:08:12; Left Time :      00:00:45

D:\CATKINAS\Examples/result_map/par1/data066.mat

Run the sample 67 now @ T/K: 450 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.176. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.638
Elapsed time: 00:00:00.286. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7756647343e-04
Q_N      =   3.1933415728e-05
Q_NH     =   2.1456735751e-03
Q_NH2    =   9.9706177407e-01
Q_v      =   8.3052461720e-05
P_H2     =   2.9858037791e-01
P_N2     =   9.9526792637e-02
P_NH3    =   7.1484956906e-13
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5494775054449657e-05     2.5494774481272287e-05     5.7317737151282574e-13     9.9999997751784941e-01    (1):H2+2#<->2H#         0.793   -0.210    2.281   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9109302812704778e-13     3.3904289439203883e-17     1.9105912383760858e-13     1.7742295347720740e-04    (2):N2+2#<->2N#         1.476   -0.350    2.281   2.78e-04   3.32e-08   8.37e+03 
3    :    2.0332938355613145e-11     1.9950820107937930e-11     3.8211824767521716e-13     9.8120693423684491e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.281   9.40e-04   1.12e-04   8.39e+00 
4    :    2.0039239532649759e-11     1.9657121284974541e-11     3.8211824767521716e-13     9.8093149956850234e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.281   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8211824839146717e-13     7.1625003819996779e-22     3.8211824767521716e-13     1.8744198718983814e-09    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.281   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7317737151282574e-13	   -1.9105912383760858e-13	    3.8211824767521716e-13	
Eapp : 	                     2.281	                     2.281	                     2.281	

Elapsed time: 00:00:02.439. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.133. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.46e-06	-5.46e-06	-5.46e-06	-5.46e-06	-5.46e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.64e-05	7.64e-05	7.64e-05	7.64e-05	7.64e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.98e-01	-9.98e-01	-9.98e-01		(2):N2+2#<->2N#     
  -5.46e-06	-5.46e-06	-5.46e-06		(3):N#+H#<->NH#+#   
   7.64e-05	 7.64e-05	 7.64e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.39e-05	-6.39e-05	-6.39e-05	-6.39e-05	-6.39e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.29e-03	-4.29e-03	-4.29e-03	-4.29e-03	-4.29e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.66e-04	-1.66e-04	-1.66e-04	-1.66e-04	-1.66e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -6.39e-05	-6.39e-05	-6.39e-05		Q_N  
  -4.29e-03	-4.29e-03	-4.29e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -1.66e-04	-1.66e-04	-1.66e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   9.98e-01	 9.98e-01	 9.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=========>>                                                                                         ]
Ratio    :    31/  315; Percent :   9.84%; Used Time :      00:01:09; Left Time :      00:10:53

D:\CATKINAS\Examples/result_map/par1/data067.mat

Run the sample 68 now @ T/K: 450 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.161. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.561
Elapsed time: 00:00:01.084. Damped up, return with the residue |dy/dt| ~= 10^00004, |dlog(y)/dt| ~= 10^00010.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.448

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0604e+00; Elapsed time: 00:00:00.625;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6210e+00; Elapsed time: 00:00:00.362;
  try time: 03, ydiff: 2.8654e+00, norm(slop): 6.8983e+00; Elapsed time: 00:00:00.602;
  try time: 04, ydiff: 3.9670e+01, norm(slop): 3.8986e+00; Elapsed time: 00:00:00.761;
  try time: 05, ydiff: 1.8092e+00, norm(slop): 3.7962e+00; Elapsed time: 00:00:00.499;
  try time: 06, ydiff: 1.9905e+00, norm(slop): 5.0454e+00; Elapsed time: 00:00:00.319;
  try time: 07, ydiff: 1.9963e+00, norm(slop): 5.1542e+00; Elapsed time: 00:00:00.406;
  try time: 08, ydiff: 1.2271e+02, norm(slop): 4.8443e+00; Elapsed time: 00:00:00.777;
  try time: 09, ydiff: 2.0711e+00, norm(slop): 1.2872e+00; Elapsed time: 00:00:01.124;
  try time: 10, ydiff: 6.2859e+01, norm(slop): 1.7188e+00; Elapsed time: 00:00:00.944;
  try time: 11, ydiff: 3.1663e+01, norm(slop): 4.7506e-01; Elapsed time: 00:00:01.082;
  try time: 12, ydiff: 9.6206e-03, norm(slop): 1.8681e-05; Elapsed time: 00:00:00.389;
  try time: 13, ydiff: 6.2804e-16, norm(slop): 3.5209e-16; Elapsed time: 00:00:00.227;
Elapsed time: 00:00:00.169. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7780846822e-04
Q_N      =   2.0477156722e-05
Q_NH     =   1.7135749573e-03
Q_NH2    =   9.9752214494e-01
Q_v      =   6.5994477008e-05
P_H2     =   4.7321800836e-01
P_N2     =   1.5773933612e-01
P_NH3    =   7.1543506372e-13
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5512989369629828e-05     2.5512988795982995e-05     5.7364683013108956e-13     9.9999997751549918e-01    (1):H2+2#<->2H#         0.793   -0.210    2.281   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9122955134153408e-13     1.3941297837575163e-17     1.9121561004369652e-13     7.2903469886179584e-05    (2):N2+2#<->2N#         1.476   -0.350    2.281   2.78e-04   3.32e-08   8.37e+03 
3    :    1.3043060388812707e-11     1.2660629168725313e-11     3.8243122008739304e-13     9.7067933378462223e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.281   9.40e-04   1.12e-04   8.39e+00 
4    :    1.6009426412210465e-11     1.5626995192123072e-11     3.8243122008739304e-13     9.7611212230591149e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.281   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8243122054000952e-13     4.5261650140148690e-22     3.8243122008739304e-13     1.1835239308191752e-09    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.281   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7364683013108956e-13	   -1.9121561004369652e-13	    3.8243122008739304e-13	
Eapp : 	                     2.281	                     2.281	                     2.281	

Elapsed time: 00:00:11.601. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.07e-06	-3.07e-06	-3.07e-06	-3.07e-06	-3.07e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.94e-05	7.94e-05	7.94e-05	7.94e-05	7.94e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.98e-01	-9.98e-01	-9.98e-01		(2):N2+2#<->2N#     
  -3.07e-06	-3.07e-06	-3.07e-06		(3):N#+H#<->NH#+#   
   7.94e-05	 7.94e-05	 7.94e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.10e-05	-4.10e-05	-4.10e-05	-4.10e-05	-4.10e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.43e-03	-3.43e-03	-3.43e-03	-3.43e-03	-3.43e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.32e-04	-1.32e-04	-1.32e-04	-1.32e-04	-1.32e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -4.10e-05	-4.10e-05	-4.10e-05		Q_N  
  -3.43e-03	-3.43e-03	-3.43e-03		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.32e-04	-1.32e-04	-1.32e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   9.98e-01	 9.98e-01	 9.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [======>>                                                                                            ]
Ratio    :    20/  315; Percent :   6.34%; Used Time :      00:00:48; Left Time :      00:12:11

D:\CATKINAS\Examples/result_map/par1/data068.mat

Run the sample 69 now @ T/K: 450 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.171. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.589
Elapsed time: 00:00:00.236. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7802704517e-04
Q_N      =   1.3224182966e-05
Q_NH     =   1.3700597744e-03
Q_NH2    =   9.9788625082e-01
Q_v      =   5.2438181026e-05
P_H2     =   7.5000000000e-01
P_N2     =   2.5000000000e-01
P_NH3    =   7.1592700005e-13
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5529446675393608e-05     2.5529446101352336e-05     5.7404127224105516e-13     9.9999997751454317e-01    (1):H2+2#<->2H#         0.793   -0.210    2.281   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9135290510270660e-13     5.8143556882186365e-18     1.9134709074701838e-13     3.0385510400784582e-05    (2):N2+2#<->2N#         1.476   -0.350    2.281   2.78e-04   3.32e-08   8.37e+03 
3    :    8.4259470809043643e-12     8.0432528994103278e-12     3.8269418149403676e-13     9.5458146392097187e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.281   9.40e-04   1.12e-04   8.39e+00 
4    :    1.2804192889952800e-11     1.2421498708458763e-11     3.8269418149403676e-13     9.7011180753186488e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.281   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8269418177999916e-13     2.8596241589032314e-22     3.8269418149403676e-13     7.4723481438951016e-10    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.281   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7404127224105516e-13	   -1.9134709074701838e-13	    3.8269418149403676e-13	
Eapp : 	                     2.281	                     2.281	                     2.281	

Elapsed time: 00:00:02.337. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.55e-06	-1.55e-06	-1.55e-06	-1.55e-06	-1.55e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.09e-05	8.09e-05	8.09e-05	8.09e-05	8.09e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.98e-01	-9.98e-01	-9.98e-01		(2):N2+2#<->2N#     
  -1.55e-06	-1.55e-06	-1.55e-06		(3):N#+H#<->NH#+#   
   8.09e-05	 8.09e-05	 8.09e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.64e-05	-2.64e-05	-2.64e-05	-2.64e-05	-2.64e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.74e-03	-2.74e-03	-2.74e-03	-2.74e-03	-2.74e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.05e-04	-1.05e-04	-1.05e-04	-1.05e-04	-1.05e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -2.64e-05	-2.64e-05	-2.64e-05		Q_N  
  -2.74e-03	-2.74e-03	-2.74e-03		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.05e-04	-1.05e-04	-1.05e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [====================================================================>>                              ]
Ratio    :   215/  315; Percent :  68.25%; Used Time :      00:06:11; Left Time :      00:02:56

D:\CATKINAS\Examples/result_map/par1/data069.mat

Run the sample 70 now @ T/K: 450 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.187. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.634
Elapsed time: 00:00:00.263. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7821104860e-04
Q_N      =   8.6296818352e-06
Q_NH     =   1.0970159041e-03
Q_NH2    =   9.9817447893e-01
Q_v      =   4.1664431619e-05
P_H2     =   1.1886698944e+00
P_N2     =   3.9622329812e-01
P_NH3    =   7.1632813249e-13
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5543304951487025e-05     2.5543304377124117e-05     5.7436290639795693e-13     9.9999997751415071e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9145677814875843e-13     2.4760161061184276e-18     1.9145430213265230e-13     1.2932506908659082e-05    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    5.4999976650108561e-12     5.1170890607455510e-12     3.8290860426530461e-13     9.3038022421332267e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    1.0255184061492434e-11     9.8722754572271293e-12     3.8290860426530461e-13     9.6266194717039721e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8290860444593381e-13     1.8062917979316575e-22     3.8290860426530461e-13     4.7172922649396971e-10    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7436290639795693e-13	   -1.9145430213265230e-13	    3.8290860426530461e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.332. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.97e-07	-5.97e-07	-5.97e-07	-5.97e-07	-5.97e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.16e-05	8.16e-05	8.16e-05	8.16e-05	8.16e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
  -5.97e-07	-5.97e-07	-5.97e-07		(3):N#+H#<->NH#+#   
   8.16e-05	 8.16e-05	 8.16e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.73e-05	-1.73e-05	-1.73e-05	-1.73e-05	-1.73e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.19e-03	-2.19e-03	-2.19e-03	-2.19e-03	-2.19e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.33e-05	-8.33e-05	-8.33e-05	-8.33e-05	-8.33e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.73e-05	-1.73e-05	-1.73e-05		Q_N  
  -2.19e-03	-2.19e-03	-2.19e-03		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -8.33e-05	-8.33e-05	-8.33e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=================================>>                                                                 ]
Ratio    :   106/  315; Percent :  33.65%; Used Time :      00:03:16; Left Time :      00:06:34

D:\CATKINAS\Examples/result_map/par1/data070.mat

Run the sample 71 now @ T/K: 450 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.176. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.614
Elapsed time: 00:00:00.256. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7836125926e-04
Q_N      =   5.7169638901e-06
Q_NH     =   8.8001636236e-04
Q_NH2    =   9.9840280285e-01
Q_v      =   3.3102564375e-05
P_H2     =   1.8839148236e+00
P_N2     =   6.2797160787e-01
P_NH3    =   7.1665067573e-13
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5554620902655581e-05     2.5554620328034053e-05     5.7462152652155744e-13     9.9999997751398739e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9154159550330730e-13     1.0866627881649668e-18     1.9154050884051915e-13     5.6732470318500799e-06    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    3.6444277701883009e-12     3.2613467525072626e-12     3.8308101768103829e-13     8.9488582520013971e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    8.2284391163081945e-12     7.8453580986271562e-12     3.8308101768103829e-13     9.5344426661408987e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8308101779510940e-13     1.1407113725509753e-22     3.8308101768103829e-13     2.9777287820642785e-10    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7462152652155744e-13	   -1.9154050884051915e-13	    3.8308101768103829e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.287. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.09e-08	1.09e-08	1.09e-08	1.09e-08	1.09e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.19e-05	8.19e-05	8.19e-05	8.19e-05	8.19e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.09e-08	 1.09e-08	 1.09e-08		(3):N#+H#<->NH#+#   
   8.19e-05	 8.19e-05	 8.19e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-05	-1.14e-05	-1.14e-05	-1.14e-05	-1.14e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.76e-03	-1.76e-03	-1.76e-03	-1.76e-03	-1.76e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.62e-05	-6.62e-05	-6.62e-05	-6.62e-05	-6.62e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.14e-05	-1.14e-05	-1.14e-05		Q_N  
  -1.76e-03	-1.76e-03	-1.76e-03		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -6.62e-05	-6.62e-05	-6.62e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===================================>>                                                               ]
Ratio    :   113/  315; Percent :  35.87%; Used Time :      00:03:28; Left Time :      00:06:20

D:\CATKINAS\Examples/result_map/par1/data071.mat

Run the sample 72 now @ T/K: 450 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.169. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.581
Elapsed time: 00:00:00.257. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7848213218e-04
Q_N      =   3.8685434643e-06
Q_NH     =   7.0757640868e-04
Q_NH2    =   9.9858377393e-01
Q_v      =   2.6298986741e-05
P_H2     =   2.9858037791e+00
P_N2     =   9.9526792637e-01
P_NH3    =   7.1690829494e-13
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5563728547800080e-05     2.5563727972971989e-05     5.7482808956881404e-13     9.9999997751391823e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9160986076495610e-13     4.9757535139936455e-19     1.9160936318960470e-13     2.5968149520745701e-06    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    2.4665433695500673e-12     2.0833246431708578e-12     3.8321872637920940e-13     8.4463329081899985e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    6.6172483580474190e-12     6.2340296316682103e-12     3.8321872637920940e-13     9.4208790336346282e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8321872645123495e-13     7.2025555529406386e-23     3.8321872637920940e-13     1.8794894549228590e-10    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7482808956881404e-13	   -1.9160936318960470e-13	    3.8321872637920940e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.269. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.96e-07	3.96e-07	3.96e-07	3.96e-07	3.96e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   3.96e-07	 3.96e-07	 3.96e-07		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.74e-06	-7.74e-06	-7.74e-06	-7.74e-06	-7.74e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e-03	-1.42e-03	-1.42e-03	-1.42e-03	-1.42e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.26e-05	-5.26e-05	-5.26e-05	-5.26e-05	-5.26e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -7.74e-06	-7.74e-06	-7.74e-06		Q_N  
  -1.42e-03	-1.42e-03	-1.42e-03		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -5.26e-05	-5.26e-05	-5.26e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=======================================>>                                                           ]
Ratio    :   125/  315; Percent :  39.68%; Used Time :      00:03:44; Left Time :      00:05:48

D:\CATKINAS\Examples/result_map/par1/data072.mat

Run the sample 73 now @ T/K: 450 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.243. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.790
Elapsed time: 00:00:00.251. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7857872641e-04
Q_N      =   2.6939977713e-06
Q_NH     =   5.7055776041e-04
Q_NH2    =   9.9872727651e-01
Q_v      =   2.0893001787e-05
P_H2     =   4.7321800836e+00
P_N2     =   1.5773933612e+00
P_NH3    =   7.1711339866e-13
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5571007986898048e-05     2.5571007411905504e-05     5.7499254488073884e-13     9.9999997751388814e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9166442292749044e-13     2.4130057748286347e-19     1.9166418162691295e-13     1.2589742728317980e-06    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    1.7179097038234444e-12     1.3345813405696185e-12     3.8332836325382590e-13     7.7686349730682824e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    5.3366108183405283e-12     4.9532824550867030e-12     3.8332836325382590e-13     9.2817007342254998e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8332836329929690e-13     4.5470999322138167e-23     3.8332836325382590e-13     1.1862153619620136e-10    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7499254488073884e-13	   -1.9166418162691295e-13	    3.8332836325382590e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.564. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.41e-07	6.41e-07	6.41e-07	6.41e-07	6.41e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   6.41e-07	 6.41e-07	 6.41e-07		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.39e-06	-5.39e-06	-5.39e-06	-5.39e-06	-5.39e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-03	-1.14e-03	-1.14e-03	-1.14e-03	-1.14e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.18e-05	-4.18e-05	-4.18e-05	-4.18e-05	-4.18e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -5.39e-06	-5.39e-06	-5.39e-06		Q_N  
  -1.14e-03	-1.14e-03	-1.14e-03		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -4.18e-05	-4.18e-05	-4.18e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [================>>                                                                                  ]
Ratio    :    51/  315; Percent :  16.19%; Used Time :      00:01:47; Left Time :      00:09:29

D:\CATKINAS\Examples/result_map/par1/data073.mat

Run the sample 74 now @ T/K: 450 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.156. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.577
Elapsed time: 00:00:00.296. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7865566021e-04
Q_N      =   1.9464214757e-06
Q_NH     =   4.6169182588e-04
Q_NH2    =   9.9884110831e-01
Q_v      =   1.6597782786e-05
P_H2     =   7.5000000000e+00
P_N2     =   2.5000000000e+00
P_NH3    =   7.1727644495e-13
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5576806536860600e-05     2.5576805961737321e-05     5.7512327790509431e-13     9.9999997751387459e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9170788526315425e-13     1.2596145613096648e-19     1.9170775930169810e-13     6.5704890520314939e-07    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    1.2413356376420616e-12     8.5792011903866545e-13     3.8341551860339621e-13     6.9112663249425388e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    4.3188422008982897e-12     3.9354266822948941e-12     3.8341551860339621e-13     9.1122261458785214e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8341551863209953e-13     2.8703291495867614e-23     3.8341551860339621e-13     7.4862101560916258e-11    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7512327790509431e-13	   -1.9170775930169810e-13	    3.8341551860339621e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.287. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.97e-07	7.97e-07	7.97e-07	7.97e-07	7.97e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   7.97e-07	 7.97e-07	 7.97e-07		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.129. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.89e-06	-3.89e-06	-3.89e-06	-3.89e-06	-3.89e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.23e-04	-9.23e-04	-9.23e-04	-9.23e-04	-9.23e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.32e-05	-3.32e-05	-3.32e-05	-3.32e-05	-3.32e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -3.89e-06	-3.89e-06	-3.89e-06		Q_N  
  -9.23e-04	-9.23e-04	-9.23e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.32e-05	-3.32e-05	-3.32e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===========>>                                                                                       ]
Ratio    :    36/  315; Percent :  11.42%; Used Time :      00:01:14; Left Time :      00:09:47

D:\CATKINAS\Examples/result_map/par1/data074.mat

Run the sample 75 now @ T/K: 450 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.162. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.562
Elapsed time: 00:00:00.237. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7871683654e-04
Q_N      =   1.4696200628e-06
Q_NH     =   3.7519880945e-04
Q_NH2    =   9.9893142946e-01
Q_v      =   1.3185275959e-05
P_H2     =   1.1886698944e+01
P_N2     =   3.9622329812e+00
P_NH3    =   7.1740596896e-13
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5581417905230618e-05     2.5581417330003486e-05     5.7522713224020782e-13     9.9999997751386827e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9174244922160277e-13     7.1808200160484218e-20     1.9174237741340261e-13     3.7450340522923659e-07    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    9.3733871537691336e-13     5.5385396055010818e-13     3.8348475482680523e-13     5.9087921096633456e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    3.5100697731702661e-12     3.1265850183434610e-12     3.8348475482680523e-13     8.9074725586424885e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8348475484492227e-13     1.8117088768610931e-23     3.8348475482680523e-13     4.7243308996565753e-11    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7522713224020782e-13	   -1.9174237741340261e-13	    3.8348475482680523e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.196. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.96e-07	8.96e-07	8.96e-07	8.96e-07	8.96e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   8.96e-07	 8.96e-07	 8.96e-07		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.94e-06	-2.94e-06	-2.94e-06	-2.94e-06	-2.94e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.50e-04	-7.50e-04	-7.50e-04	-7.50e-04	-7.50e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.64e-05	-2.64e-05	-2.64e-05	-2.64e-05	-2.64e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -2.94e-06	-2.94e-06	-2.94e-06		Q_N  
  -7.50e-04	-7.50e-04	-7.50e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.64e-05	-2.64e-05	-2.64e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [===========================================================>>                                       ]
Ratio    :   188/  315; Percent :  59.68%; Used Time :      00:05:25; Left Time :      00:03:44

D:\CATKINAS\Examples/result_map/par1/data075.mat

Run the sample 76 now @ T/K: 450 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.154. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.580
Elapsed time: 00:00:00.238. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7876544608e-04
Q_N      =   1.1647380803e-06
Q_NH     =   3.0648379346e-04
Q_NH2    =   9.9900311184e-01
Q_v      =   1.0474187082e-05
P_H2     =   1.8839148236e+01
P_N2     =   6.2797160787e+00
P_NH3    =   7.1750883348e-13
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5585082306589726e-05     2.5585081731280116e-05     5.7530961059357212e-13     9.9999997751386516e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9176991530241693e-13     4.5104559560667817e-20     1.9176987019785736e-13     2.3520143652115048e-07    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    7.4293507191659970e-13     3.5939533152088498e-13     3.8353974039571471e-13     4.8375066019393675e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    2.8674305978120968e-12     2.4838908574163821e-12     3.8353974039571471e-13     8.6624271196367830e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8353974040714913e-13     1.1434386937725296e-23     3.8353974039571471e-13     2.9812782700397743e-11    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7530961059357212e-13	   -1.9176987019785736e-13	    3.8353974039571471e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.271. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.60e-07	9.60e-07	9.60e-07	9.60e-07	9.60e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   9.60e-07	 9.60e-07	 9.60e-07		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.33e-06	-2.33e-06	-2.33e-06	-2.33e-06	-2.33e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.13e-04	-6.13e-04	-6.13e-04	-6.13e-04	-6.13e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.09e-05	-2.09e-05	-2.09e-05	-2.09e-05	-2.09e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -2.33e-06	-2.33e-06	-2.33e-06		Q_N  
  -6.13e-04	-6.13e-04	-6.13e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -2.09e-05	-2.09e-05	-2.09e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=========================================================================>>                         ]
Ratio    :   232/  315; Percent :  73.65%; Used Time :      00:06:39; Left Time :      00:02:25

D:\CATKINAS\Examples/result_map/par1/data076.mat

Run the sample 77 now @ T/K: 450 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.588
Elapsed time: 00:00:00.244. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7880405729e-04
Q_N      =   9.6917122427e-07
Q_NH     =   2.5189447598e-04
Q_NH2    =   9.9906001188e-01
Q_v      =   8.3204158107e-06
P_H2     =   2.9858037791e+01
P_N2     =   9.9526792637e+00
P_NH3    =   7.1759051794e-13
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5587993176543019e-05     2.5587992601167913e-05     5.7537510644843623e-13     9.9999997751386349e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9179173337897069e-13     3.1229491948202656e-20     1.9179170214947873e-13     1.6283022942649342e-07    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    6.1822676187209714e-13     2.3464335757313963e-13     3.8358340429895747e-13     3.7954254335836113e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    2.3568326623733542e-12     1.9732492580743970e-12     3.8358340429895747e-13     8.3724622862588594e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8358340430617374e-13     7.2162526772089531e-24     3.8358340429895747e-13     1.8812734326350022e-11    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7537510644843623e-13	   -1.9179170214947873e-13	    3.8358340429895747e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.350. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-06	1.00e-06	1.00e-06	1.00e-06	1.00e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.00e-06	 1.00e-06	 1.00e-06		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.94e-06	-1.94e-06	-1.94e-06	-1.94e-06	-1.94e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.04e-04	-5.04e-04	-5.04e-04	-5.04e-04	-5.04e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.66e-05	-1.66e-05	-1.66e-05	-1.66e-05	-1.66e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.94e-06	-1.94e-06	-1.94e-06		Q_N  
  -5.04e-04	-5.04e-04	-5.04e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.66e-05	-1.66e-05	-1.66e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=============================================================================>>                     ]
Ratio    :   243/  315; Percent :  77.14%; Used Time :      00:06:54; Left Time :      00:02:05

D:\CATKINAS\Examples/result_map/par1/data077.mat

Run the sample 78 now @ T/K: 450 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.160. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.583
Elapsed time: 00:00:00.239. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7883472256e-04
Q_N      =   8.4324069502e-07
Q_NH     =   2.0852820190e-04
Q_NH2    =   9.9910518440e-01
Q_v      =   6.6094397740e-06
P_H2     =   4.7321800836e+01
P_N2     =   1.5773933612e+01
P_NH3    =   7.1765538274e-13
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5590305126719105e-05     2.5590304551291989e-05     5.7542711604934724e-13     9.9999997751386260e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9180906232417939e-13     2.3641063643696293e-20     1.9180903868311576e-13     1.2325311097001334e-07    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    5.3792095957804582e-13     1.5430288221181429e-13     3.8361807736623151e-13     2.8685047396712715e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    1.9511673590953805e-12     1.5675492817291491e-12     3.8361807736623151e-13     8.0339048027941162e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8361807737078550e-13     4.5539706241390982e-24     3.8361807736623151e-13     1.1871105385207030e-11    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7542711604934724e-13	   -1.9180903868311576e-13	    3.8361807736623151e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.356. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.03e-06	1.03e-06	1.03e-06	1.03e-06	1.03e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.03e-06	 1.03e-06	 1.03e-06		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e-06	-1.69e-06	-1.69e-06	-1.69e-06	-1.69e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.17e-04	-4.17e-04	-4.17e-04	-4.17e-04	-4.17e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.32e-05	-1.32e-05	-1.32e-05	-1.32e-05	-1.32e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.69e-06	-1.69e-06	-1.69e-06		Q_N  
  -4.17e-04	-4.17e-04	-4.17e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.32e-05	-1.32e-05	-1.32e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e+00	-1.79e+00	-1.79e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.79	  -1.79	  -1.79		E1

    
Progress : [=======================================>>                                                           ]
Ratio    :   123/  315; Percent :  39.04%; Used Time :      00:03:42; Left Time :      00:05:54

D:\CATKINAS\Examples/result_map/par1/data078.mat

Run the sample 79 now @ T/K: 450 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.171. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.593
Elapsed time: 00:00:00.238. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7885907617e-04
Q_N      =   7.6177190894e-07
Q_NH     =   1.7407834793e-04
Q_NH2    =   9.9914105055e-01
Q_v      =   5.2502529774e-06
P_H2     =   7.5000000000e+01
P_N2     =   2.5000000000e+01
P_NH3    =   7.1770689259e-13
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5592141295226473e-05     2.5592140719758059e-05     5.7546841743402064e-13     9.9999997751386216e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9182282510496391e-13     1.9293623718179481e-20     1.9182280581134019e-13     1.0058043774312137e-07    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    4.8596774267882909e-13     1.0232213105614868e-13     3.8364561162268038e-13     2.1055333938856161e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    1.6288836361846719e-12     1.2452380245619914e-12     3.8364561162268038e-13     7.6447328519961555e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8364561162555415e-13     2.8737736335279910e-24     3.8364561162268038e-13     7.4906985677522919e-12    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7546841743402064e-13	   -1.9182280581134019e-13	    3.8364561162268038e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.198. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.04e-06	1.04e-06	1.04e-06	1.04e-06	1.04e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.04e-06	 1.04e-06	 1.04e-06		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.52e-06	-1.52e-06	-1.52e-06	-1.52e-06	-1.52e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.48e-04	-3.48e-04	-3.48e-04	-3.48e-04	-3.48e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.05e-05	-1.05e-05	-1.05e-05	-1.05e-05	-1.05e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.52e-06	-1.52e-06	-1.52e-06		Q_N  
  -3.48e-04	-3.48e-04	-3.48e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -1.05e-05	-1.05e-05	-1.05e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [====================================>>                                                              ]
Ratio    :   114/  315; Percent :  36.19%; Used Time :      00:03:29; Left Time :      00:06:16

D:\CATKINAS\Examples/result_map/par1/data079.mat

Run the sample 80 now @ T/K: 450 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.161. Damped up, return with the residue |dy/dt| ~= 10^00004, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.558
Elapsed time: 00:00:00.244. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7887841727e-04
Q_N      =   7.0877168330e-07
Q_NH     =   1.4671209182e-04
Q_NH2    =   9.9916953018e-01
Q_v      =   4.1705429973e-06
P_H2     =   1.1886698944e+02
P_N2     =   3.9622329812e+01
P_NH3    =   7.1774779867e-13
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5593599586785312e-05     2.5593599011284097e-05     5.7550121655629129e-13     9.9999997751386183e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9183375555440994e-13     1.6702312836829265e-20     1.9183373885209710e-13     8.7066599872158455e-08    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    4.5216945423027422e-13     6.8501976526080025e-14     3.8366747770419421e-13     1.5149624965863870e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    1.3728515754010437e-12     9.8918409769684945e-13     3.8366747770419421e-13     7.2053244168648345e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8366747770600765e-13     1.8134352536025647e-24     3.8366747770419421e-13     4.7265805912070117e-12    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7550121655629129e-13	   -1.9183373885209710e-13	    3.8366747770419421e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.182. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.129. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.06e-06	1.06e-06	1.06e-06	1.06e-06	1.06e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-05	8.21e-05	8.21e-05	8.21e-05	8.21e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.06e-06	 1.06e-06	 1.06e-06		(3):N#+H#<->NH#+#   
   8.21e-05	 8.21e-05	 8.21e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e-06	-1.42e-06	-1.42e-06	-1.42e-06	-1.42e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.93e-04	-2.93e-04	-2.93e-04	-2.93e-04	-2.93e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.34e-06	-8.34e-06	-8.34e-06	-8.34e-06	-8.34e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.42e-06	-1.42e-06	-1.42e-06		Q_N  
  -2.93e-04	-2.93e-04	-2.93e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -8.34e-06	-8.34e-06	-8.34e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.102. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [================================>>                                                                  ]
Ratio    :   103/  315; Percent :  32.69%; Used Time :      00:03:07; Left Time :      00:06:33

D:\CATKINAS\Examples/result_map/par1/data080.mat

Run the sample 81 now @ T/K: 450 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.172. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.598
Elapsed time: 00:00:00.253. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7889377786e-04
Q_N      =   6.7406298596e-07
Q_NH     =   1.2497318918e-04
Q_NH2    =   9.9919214611e-01
Q_v      =   3.3128550132e-06
P_H2     =   1.8839148236e+02
P_N2     =   6.2797160787e+01
P_NH3    =   7.1778028513e-13
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5594757782732606e-05     2.5594757207205340e-05     5.7552726469999065e-13     9.9999997751386160e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9184243667319841e-13     1.5106534847178530e-20     1.9184242156666356e-13     7.8744490057287761e-08    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    4.3003635159845117e-13     4.6351508465124089e-14     3.8368484313332712e-13     1.0778509373180865e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    1.1694572650429996e-12     7.8577242190967240e-13     3.8368484313332712e-13     6.7191204449936059e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8368484313447141e-13     1.1443038616756058e-24     3.8368484313332712e-13     2.9824056961107466e-12    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7552726469999065e-13	   -1.9184242156666356e-13	    3.8368484313332712e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.376. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.06e-06	1.06e-06	1.06e-06	1.06e-06	1.06e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.20e-05	8.20e-05	8.20e-05	8.20e-05	8.20e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.06e-06	 1.06e-06	 1.06e-06		(3):N#+H#<->NH#+#   
   8.20e-05	 8.20e-05	 8.20e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e-06	-1.35e-06	-1.35e-06	-1.35e-06	-1.35e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.50e-04	-2.50e-04	-2.50e-04	-2.50e-04	-2.50e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.63e-06	-6.63e-06	-6.63e-06	-6.63e-06	-6.63e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.35e-06	-1.35e-06	-1.35e-06		Q_N  
  -2.50e-04	-2.50e-04	-2.50e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -6.63e-06	-6.63e-06	-6.63e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [==========================================================>>                                        ]
Ratio    :   185/  315; Percent :  58.73%; Used Time :      00:05:22; Left Time :      00:03:51

D:\CATKINAS\Examples/result_map/par1/data081.mat

Run the sample 82 now @ T/K: 450 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.158. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.560
Elapsed time: 00:00:00.249. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7890597745e-04
Q_N      =   6.5115653945e-07
Q_NH     =   1.0770466318e-04
Q_NH2    =   9.9921010666e-01
Q_v      =   2.6315415620e-06
P_H2     =   2.9858037791e+02
P_N2     =   9.9526792637e+01
P_NH3    =   7.1780608588e-13
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5595677656607256e-05     2.5595677081059305e-05     5.7554795214065975e-13     9.9999997751386149e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9184933147747992e-13     1.4097260011267034e-20     1.9184931738021993e-13     7.3480892024488649e-08    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    4.1543004184921307e-13     3.1731407088773257e-14     3.8369863476043985e-13     7.6382071329089557e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    1.0078822911496185e-12     6.2418365638917855e-13     3.8369863476043985e-13     6.1930213663861222e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8369863476116187e-13     7.2205882833887358e-25     3.8369863476043985e-13     1.8818384089073663e-12    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7554795214065975e-13	   -1.9184931738021993e-13	    3.8369863476043985e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.231. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e-06	1.07e-06	1.07e-06	1.07e-06	1.07e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.20e-05	8.20e-05	8.20e-05	8.20e-05	8.20e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.07e-06	 1.07e-06	 1.07e-06		(3):N#+H#<->NH#+#   
   8.20e-05	 8.20e-05	 8.20e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.127. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e-06	-1.30e-06	-1.30e-06	-1.30e-06	-1.30e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.15e-04	-2.15e-04	-2.15e-04	-2.15e-04	-2.15e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.26e-06	-5.26e-06	-5.26e-06	-5.26e-06	-5.26e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.30e-06	-1.30e-06	-1.30e-06		Q_N  
  -2.15e-04	-2.15e-04	-2.15e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -5.26e-06	-5.26e-06	-5.26e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [====================>>                                                                              ]
Ratio    :    65/  315; Percent :  20.63%; Used Time :      00:02:04; Left Time :      00:08:08

D:\CATKINAS\Examples/result_map/par1/data082.mat

Run the sample 83 now @ T/K: 450 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.573
Elapsed time: 00:00:00.936. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7891566676e-04
Q_N      =   6.3590402928e-07
Q_NH     =   9.3987342712e-05
Q_NH2    =   9.9922437075e-01
Q_v      =   2.0903375963e-06
P_H2     =   4.7321800836e+02
P_N2     =   1.5773933612e+02
P_NH3    =   7.1782657747e-13
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5596408262806876e-05     2.5596407687242496e-05     5.7556438261209972e-13     9.9999997751386149e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9185480764860738e-13     1.3444574149104006e-20     1.9185479420403322e-13     7.0076816494108828e-08    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    4.0570491389638426e-13     2.1995325488317803e-14     3.8370958840806645e-13     5.4215082773030797e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    8.7953044438482794e-13     4.9582085597676149e-13     3.8370958840806645e-13     5.6373359119314470e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8370958840852204e-13     4.5561433154460166e-25     3.8370958840806645e-13     1.1873936573602773e-12    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7556438261209972e-13	   -1.9185479420403322e-13	    3.8370958840806645e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.926. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e-06	1.07e-06	1.07e-06	1.07e-06	1.07e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.20e-05	8.20e-05	8.20e-05	8.20e-05	8.20e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.07e-06	 1.07e-06	 1.07e-06		(3):N#+H#<->NH#+#   
   8.20e-05	 8.20e-05	 8.20e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.130. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e-06	-1.27e-06	-1.27e-06	-1.27e-06	-1.27e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.88e-04	-1.88e-04	-1.88e-04	-1.88e-04	-1.88e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.18e-06	-4.18e-06	-4.18e-06	-4.18e-06	-4.18e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.27e-06	-1.27e-06	-1.27e-06		Q_N  
  -1.88e-04	-1.88e-04	-1.88e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -4.18e-06	-4.18e-06	-4.18e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [===>>                                                                                               ]
Ratio    :    10/  315; Percent :   3.17%; Used Time :      00:00:26; Left Time :      00:13:58

D:\CATKINAS\Examples/result_map/par1/data083.mat

Run the sample 84 now @ T/K: 450 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.6653  -0.9497  -0.9716 
       G  -0.6195  -0.9037  -1.3876 
       H   0.0458   0.0460  -0.4160 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0457   0.0460   0.0598 
     TdS   0.6653   0.9497   0.9716 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.003   -0.013   -1.015   -0.951   -0.063   -1.003    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.793    1.002   -0.210    1.24e+04   5.55e+01   2.23e+02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.476    1.826   -0.350    2.78e-04   3.32e-08   8.37e+03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.40e-04   1.12e-04   8.39e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.38e-05   2.37e-07   5.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.233    0.751    5.66e-10   1.45e-01   3.89e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.043 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.198. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.634
Elapsed time: 00:00:00.251. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.7892336251e-04
Q_N      =   6.2564534606e-07
Q_NH     =   8.3091008504e-05
Q_NH2    =   9.9923569955e-01
Q_v      =   1.6604329943e-06
P_H2     =   7.5000000000e+02
P_N2     =   2.5000000000e+02
P_NH3    =   7.1784285281e-13
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5596988554670950e-05     2.5596987979093515e-05     5.7557743242713535e-13     9.9999997751386138e-01    (1):H2+2#<->2H#         0.793   -0.210    2.282   1.24e+04   5.55e+01   2.23e+02 
2    :    1.9185915715666406e-13     1.3014285619411469e-20     1.9185914414237844e-13     6.7832496568222465e-08    (2):N2+2#<->2N#         1.476   -0.350    2.282   2.78e-04   3.32e-08   8.37e+03 
3    :    3.9916442857684455e-13     1.5446140292087681e-14     3.8371828828475689e-13     3.8696184294673662e-02    (3):N#+H#<->NH#+#       1.429   -0.083    2.282   9.40e-04   1.12e-04   8.39e+00 
4    :    7.7757172321845852e-13     3.9385343493370158e-13     3.8371828828475689e-13     5.0651717799548712e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.282   1.38e-05   2.37e-07   5.81e+01 
5    :    3.8371828828504436e-13     2.8748624404484679e-25     3.8371828828475689e-13     7.4921173376883250e-13    (5):NH2#+H#<->NH3+2#    1.984    0.751    2.282   5.66e-10   1.45e-01   3.89e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7557743242713535e-13	   -1.9185914414237844e-13	    3.8371828828475689e-13	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.436. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-08	2.25e-08	2.25e-08	2.25e-08	2.25e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e-06	1.07e-06	1.07e-06	1.07e-06	1.07e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.20e-05	8.20e-05	8.20e-05	8.20e-05	8.20e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e+00	2.00e+00	2.00e+00	2.00e+00	2.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   2.00	   2.00	   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.25e-08	 2.25e-08	 2.25e-08		(1):H2+2#<->2H#     
  -9.99e-01	-9.99e-01	-9.99e-01		(2):N2+2#<->2N#     
   1.07e-06	 1.07e-06	 1.07e-06		(3):N#+H#<->NH#+#   
   8.20e-05	 8.20e-05	 8.20e-05		(4):NH#+H#<->NH2#+# 
   2.00e+00	 2.00e+00	 2.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		(2):N2+2#<->2N#     
   2.00	   2.00	   2.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e-06	-1.25e-06	-1.25e-06	-1.25e-06	-1.25e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.66e-04	-1.66e-04	-1.66e-04	-1.66e-04	-1.66e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	-2.00e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.32e-06	-3.32e-06	-3.32e-06	-3.32e-06	-3.32e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-03	-1.36e-03	-1.36e-03		Q_H  
  -1.25e-06	-1.25e-06	-1.25e-06		Q_N  
  -1.66e-04	-1.66e-04	-1.66e-04		Q_NH 
  -2.00e+00	-2.00e+00	-2.00e+00		Q_NH2
  -3.32e-06	-3.32e-06	-3.32e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	-9.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   1.00	   1.00	   1.00	   1.00	   1.00		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.99e-01	-9.99e-01	-9.99e-01		P_H2 
   9.99e-01	 9.99e-01	 9.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   1.00	   1.00	   1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [=======================================================>>                                           ]
Ratio    :   176/  315; Percent :  55.87%; Used Time :      00:05:09; Left Time :      00:04:09

D:\CATKINAS\Examples/result_map/par1/data084.mat

Run the sample 85 now @ T/K: 500 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.169. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.634
Elapsed time: 00:00:00.310. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.5911227860e-03
Q_N      =   3.0660159435e-03
Q_NH     =   2.2852466574e-02
Q_NH2    =   9.6722385078e-01
Q_v      =   3.2665439172e-03
P_H2     =   7.4999998865e-02
P_N2     =   2.4999999622e-02
P_NH3    =   7.5641956869e-10
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0556371648501532e-02     1.0556371102643580e-02     5.4585795252220778e-10     9.9999994829113914e-01    (1):H2+2#<->2H#         0.883   -0.120    2.278   1.32e+04   8.19e+02   1.61e+01 
2    :    2.2047367661299609e-10     3.8521025772260166e-11     1.8195265084073595e-10     1.7471938765677342e-01    (2):N2+2#<->2N#         1.597   -0.229    2.278   8.26e-04   4.10e-06   2.02e+02 
3    :    4.5758181450365766e-07     4.5721790920197622e-07     3.6390530168147190e-10     9.9920472079495515e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.278   4.16e-02   6.12e-03   6.79e+00 
4    :    7.6305169760383010e-08     7.5941264458701544e-08     3.6390530168147190e-10     9.9523092206171315e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.278   9.30e-04   2.40e-05   3.87e+01 
5    :    3.6390681858287576e-10     1.5169014038756853e-15     3.6390530168147190e-10     4.1683786244588540e-06    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.278   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.4585795252220778e-10	   -1.8195265084073595e-10	    3.6390530168147190e-10	
Eapp : 	                     2.278	                     2.278	                     2.278	

Elapsed time: 00:00:02.451. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.125. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.00e-08	3.00e-08	3.00e-08	3.00e-08	3.00e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.93e-01	-6.93e-01	-6.93e-01	-6.93e-01	-6.93e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.28e-04	-2.28e-04	-2.28e-04	-2.28e-04	-2.28e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e-03	-1.15e-03	-1.15e-03	-1.15e-03	-1.15e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.69e+00	1.69e+00	1.69e+00	1.69e+00	1.69e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.69	   1.69	   1.69	   1.69	   1.69		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.00e-08	 3.00e-08	 3.00e-08		(1):H2+2#<->2H#     
  -6.93e-01	-6.93e-01	-6.93e-01		(2):N2+2#<->2N#     
  -2.28e-04	-2.28e-04	-2.28e-04		(3):N#+H#<->NH#+#   
  -1.15e-03	-1.15e-03	-1.15e-03		(4):NH#+H#<->NH2#+# 
   1.69e+00	 1.69e+00	 1.69e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		(2):N2+2#<->2N#     
   1.69	   1.69	   1.69		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.18e-03	-7.18e-03	-7.18e-03	-7.18e-03	-7.18e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.13e-03	-6.13e-03	-6.13e-03	-6.13e-03	-6.13e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.57e-02	-4.57e-02	-4.57e-02	-4.57e-02	-4.57e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.53e-03	-6.53e-03	-6.53e-03	-6.53e-03	-6.53e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.18e-03	-7.18e-03	-7.18e-03		Q_H  
  -6.13e-03	-6.13e-03	-6.13e-03		Q_N  
  -4.57e-02	-4.57e-02	-4.57e-02		Q_NH 
  -1.93e+00	-1.93e+00	-1.93e+00		Q_NH2
  -6.53e-03	-6.53e-03	-6.53e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_NH 
  -1.93	  -1.93	  -1.93		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.79e-01	-5.79e-01	-5.79e-01	-5.79e-01	-5.79e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.40e-01	8.40e-01	8.40e-01	8.40e-01	8.40e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.58	  -0.58	  -0.58	  -0.58	  -0.58		P_H2 
   0.84	   0.84	   0.84	   0.84	   0.84		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.79e-01	-5.79e-01	-5.79e-01		P_H2 
   8.40e-01	 8.40e-01	 8.40e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.58	  -0.58	  -0.58		P_H2
   0.84	   0.84	   0.84		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		E1

    
Progress : [=======================================================================>>                           ]
Ratio    :   224/  315; Percent :  71.11%; Used Time :      00:06:25; Left Time :      00:02:39

D:\CATKINAS\Examples/result_map/par1/data085.mat

Run the sample 86 now @ T/K: 500 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.172. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.604
Elapsed time: 00:00:00.264. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.2644847918e-03
Q_N      =   1.9516299865e-03
Q_NH     =   1.8304373256e-02
Q_NH2    =   9.7412081094e-01
Q_v      =   2.3587010284e-03
P_H2     =   1.1886698840e-01
P_N2     =   3.9622329466e-02
P_NH3    =   6.9252242560e-10
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.7233533466169935e-03     8.7233528468693804e-03     4.9974761224834293e-10     9.9999994271152470e-01    (1):H2+2#<->2H#         0.883   -0.120    2.261   1.32e+04   8.19e+02   1.61e+01 
2    :    1.8219042003849293e-10     1.5607882622378619e-11     1.6658253741611431e-10     8.5667965522451761e-02    (2):N2+2#<->2N#         1.597   -0.229    2.261   8.26e-04   4.10e-06   2.02e+02 
3    :    2.6477454153786477e-07     2.6444137646303254e-07     3.3316507483222862e-10     9.9874170276002694e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.261   4.16e-02   6.12e-03   6.79e+00 
4    :    5.5559731565117188e-08     5.5226566490284960e-08     3.3316507483222862e-10     9.9400347940051237e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.261   9.30e-04   2.40e-05   3.87e+01 
5    :    3.3316579893003046e-10     7.2409780179953991e-16     3.3316507483222862e-10     2.1733857560559832e-06    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.261   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.9974761224834293e-10	   -1.6658253741611431e-10	    3.3316507483222862e-10	
Eapp : 	                     2.261	                     2.261	                     2.261	

Elapsed time: 00:00:02.502. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.47e-08	4.47e-08	4.47e-08	4.47e-08	4.47e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.33e-01	-8.33e-01	-8.33e-01	-8.33e-01	-8.33e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.91e-04	-1.91e-04	-1.91e-04	-1.91e-04	-1.91e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.92e-04	-6.92e-04	-6.92e-04	-6.92e-04	-6.92e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.83e+00	1.83e+00	1.83e+00	1.83e+00	1.83e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.83	  -0.83	  -0.83	  -0.83	  -0.83		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.83	   1.83	   1.83	   1.83	   1.83		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.47e-08	 4.47e-08	 4.47e-08		(1):H2+2#<->2H#     
  -8.33e-01	-8.33e-01	-8.33e-01		(2):N2+2#<->2N#     
  -1.91e-04	-1.91e-04	-1.91e-04		(3):N#+H#<->NH#+#   
  -6.92e-04	-6.92e-04	-6.92e-04		(4):NH#+H#<->NH2#+# 
   1.83e+00	 1.83e+00	 1.83e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.83	  -0.83	  -0.83		(2):N2+2#<->2N#     
   1.83	   1.83	   1.83		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.130. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.53e-03	-6.53e-03	-6.53e-03	-6.53e-03	-6.53e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.90e-03	-3.90e-03	-3.90e-03	-3.90e-03	-3.90e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.66e-02	-3.66e-02	-3.66e-02	-3.66e-02	-3.66e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.72e-03	-4.72e-03	-4.72e-03	-4.72e-03	-4.72e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.53e-03	-6.53e-03	-6.53e-03		Q_H  
  -3.90e-03	-3.90e-03	-3.90e-03		Q_N  
  -3.66e-02	-3.66e-02	-3.66e-02		Q_NH 
  -1.95e+00	-1.95e+00	-1.95e+00		Q_NH2
  -4.72e-03	-4.72e-03	-4.72e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_NH 
  -1.95	  -1.95	  -1.95		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.80e-01	-7.80e-01	-7.80e-01	-7.80e-01	-7.80e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.11e-01	9.11e-01	9.11e-01	9.11e-01	9.11e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.78	  -0.78	  -0.78	  -0.78	  -0.78		P_H2 
   0.91	   0.91	   0.91	   0.91	   0.91		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.80e-01	-7.80e-01	-7.80e-01		P_H2 
   9.11e-01	 9.11e-01	 9.11e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.78	  -0.78	  -0.78		P_H2
   0.91	   0.91	   0.91		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.63e+00	-1.63e+00	-1.63e+00	-1.63e+00	-1.63e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.63	  -1.63	  -1.63	  -1.63	  -1.63		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.63e+00	-1.63e+00	-1.63e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.63	  -1.63	  -1.63		E1

    
Progress : [=========================================================================================>>         ]
Ratio    :   281/  315; Percent :  89.20%; Used Time :      00:07:59; Left Time :      00:00:59

D:\CATKINAS\Examples/result_map/par1/data086.mat

Run the sample 87 now @ T/K: 500 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.178. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.661
Elapsed time: 00:00:00.281. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.1187261494e-03
Q_N      =   1.2406620110e-03
Q_NH     =   1.4638369191e-02
Q_NH2    =   9.7921231495e-01
Q_v      =   1.7899276971e-03
P_H2     =   1.8839148136e-01
P_N2     =   6.2797160455e-02
P_NH3    =   6.6506007790e-10
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9617520716024522e-03     7.9617515916725994e-03     4.7992985302818432e-10     9.9999993972057299e-01    (1):H2+2#<->2H#         0.883   -0.120    2.251   1.32e+04   8.19e+02   1.61e+01 
2    :    1.6628409930570247e-10     6.3074816296410380e-12     1.5997661767606144e-10     3.7931958954446655e-02    (2):N2+2#<->2N#         1.597   -0.229    2.251   8.26e-04   4.10e-06   2.02e+02 
3    :    1.6080324876407744e-07     1.6048329552872533e-07     3.1995323535212288e-10     9.9801028127347391e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.251   4.16e-02   6.12e-03   6.79e+00 
4    :    4.2448325592209443e-08     4.2128372356857321e-08     3.1995323535212288e-10     9.9246252400092683e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.251   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1995363580318527e-10     4.0045106243372635e-16     3.1995323535212288e-10     1.2515909107532624e-06    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.251   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7992985302818432e-10	   -1.5997661767606144e-10	    3.1995323535212288e-10	
Eapp : 	                     2.251	                     2.251	                     2.251	

Elapsed time: 00:00:02.515. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.43e-08	5.43e-08	5.43e-08	5.43e-08	5.43e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.18e-01	-9.18e-01	-9.18e-01	-9.18e-01	-9.18e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-04	-1.39e-04	-1.39e-04	-1.39e-04	-1.39e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.05e-04	-3.05e-04	-3.05e-04	-3.05e-04	-3.05e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.92e+00	1.92e+00	1.92e+00	1.92e+00	1.92e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.92	  -0.92	  -0.92	  -0.92	  -0.92		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.92	   1.92	   1.92	   1.92	   1.92		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.43e-08	 5.43e-08	 5.43e-08		(1):H2+2#<->2H#     
  -9.18e-01	-9.18e-01	-9.18e-01		(2):N2+2#<->2N#     
  -1.39e-04	-1.39e-04	-1.39e-04		(3):N#+H#<->NH#+#   
  -3.05e-04	-3.05e-04	-3.05e-04		(4):NH#+H#<->NH2#+# 
   1.92e+00	 1.92e+00	 1.92e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.92	  -0.92	  -0.92		(2):N2+2#<->2N#     
   1.92	   1.92	   1.92		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.24e-03	-6.24e-03	-6.24e-03	-6.24e-03	-6.24e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.48e-03	-2.48e-03	-2.48e-03	-2.48e-03	-2.48e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.93e-02	-2.93e-02	-2.93e-02	-2.93e-02	-2.93e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.58e-03	-3.58e-03	-3.58e-03	-3.58e-03	-3.58e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.24e-03	-6.24e-03	-6.24e-03		Q_H  
  -2.48e-03	-2.48e-03	-2.48e-03		Q_N  
  -2.93e-02	-2.93e-02	-2.93e-02		Q_NH 
  -1.96e+00	-1.96e+00	-1.96e+00		Q_NH2
  -3.58e-03	-3.58e-03	-3.58e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.96	  -1.96	  -1.96		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.01e-01	-9.01e-01	-9.01e-01	-9.01e-01	-9.01e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.54e-01	9.54e-01	9.54e-01	9.54e-01	9.54e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.90	  -0.90	  -0.90	  -0.90	  -0.90		P_H2 
   0.95	   0.95	   0.95	   0.95	   0.95		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.01e-01	-9.01e-01	-9.01e-01		P_H2 
   9.54e-01	 9.54e-01	 9.54e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.90	  -0.90	  -0.90		P_H2
   0.95	   0.95	   0.95		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.71e+00	-1.71e+00	-1.71e+00	-1.71e+00	-1.71e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.71	  -1.71	  -1.71	  -1.71	  -1.71		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.71e+00	-1.71e+00	-1.71e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.71	  -1.71	  -1.71		E1

    
Progress : [============================================================>>                                      ]
Ratio    :   191/  315; Percent :  60.63%; Used Time :      00:05:33; Left Time :      00:03:40

D:\CATKINAS\Examples/result_map/par1/data087.mat

Run the sample 88 now @ T/K: 500 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.175. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.630
Elapsed time: 00:00:00.258. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0608807688e-03
Q_N      =   7.8832542671e-04
Q_NH     =   1.1696132624e-02
Q_NH2    =   9.8305924209e-01
Q_v      =   1.3954190874e-03
P_H2     =   2.9858037693e-01
P_N2     =   9.9526792310e-02
P_NH3    =   6.5528931568e-10
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6691457640518318e-03     7.6691452911728918e-03     4.7287894043455619e-10     9.9999993834007661e-01    (1):H2+2#<->2H#         0.883   -0.120    2.247   1.32e+04   8.19e+02   1.61e+01 
2    :    1.6017290972523750e-10     2.5465962470521120e-12     1.5762631347818540e-10     1.5899044672539029e-02    (2):N2+2#<->2N#         1.597   -0.229    2.247   8.26e-04   4.10e-06   2.02e+02 
3    :    1.0028039592634529e-07     9.9965143299388915e-08     3.1525262695637079e-10     9.9685628856922426e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.247   4.16e-02   6.12e-03   6.79e+00 
4    :    3.3287357695567254e-08     3.2972105068610882e-08     3.1525262695637079e-10     9.9052935862799496e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.247   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1525286676234600e-10     2.3980597522203312e-16     3.1525262695637079e-10     7.6067817458678758e-07    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.247   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7287894043455619e-10	   -1.5762631347818540e-10	    3.1525262695637079e-10	
Eapp : 	                     2.247	                     2.247	                     2.247	

Elapsed time: 00:00:02.440. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.92e-08	5.92e-08	5.92e-08	5.92e-08	5.92e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.60e-01	-9.60e-01	-9.60e-01	-9.60e-01	-9.60e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.26e-05	-9.26e-05	-9.26e-05	-9.26e-05	-9.26e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.64e-05	-5.64e-05	-5.64e-05	-5.64e-05	-5.64e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.96e+00	1.96e+00	1.96e+00	1.96e+00	1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.96	   1.96	   1.96	   1.96	   1.96		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.92e-08	 5.92e-08	 5.92e-08		(1):H2+2#<->2H#     
  -9.60e-01	-9.60e-01	-9.60e-01		(2):N2+2#<->2N#     
  -9.26e-05	-9.26e-05	-9.26e-05		(3):N#+H#<->NH#+#   
  -5.64e-05	-5.64e-05	-5.64e-05		(4):NH#+H#<->NH2#+# 
   1.96e+00	 1.96e+00	 1.96e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		(2):N2+2#<->2N#     
   1.96	   1.96	   1.96		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.12e-03	-6.12e-03	-6.12e-03	-6.12e-03	-6.12e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e-03	-1.58e-03	-1.58e-03	-1.58e-03	-1.58e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.34e-02	-2.34e-02	-2.34e-02	-2.34e-02	-2.34e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.79e-03	-2.79e-03	-2.79e-03	-2.79e-03	-2.79e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.12e-03	-6.12e-03	-6.12e-03		Q_H  
  -1.58e-03	-1.58e-03	-1.58e-03		Q_N  
  -2.34e-02	-2.34e-02	-2.34e-02		Q_NH 
  -1.97e+00	-1.97e+00	-1.97e+00		Q_NH2
  -2.79e-03	-2.79e-03	-2.79e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.97	  -1.97	  -1.97		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.104. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.59e-01	-9.59e-01	-9.59e-01	-9.59e-01	-9.59e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.76e-01	9.76e-01	9.76e-01	9.76e-01	9.76e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.59e-01	-9.59e-01	-9.59e-01		P_H2 
   9.76e-01	 9.76e-01	 9.76e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [==========================================================================================>>        ]
Ratio    :   285/  315; Percent :  90.47%; Used Time :      00:08:04; Left Time :      00:00:52

D:\CATKINAS\Examples/result_map/par1/data088.mat

Run the sample 89 now @ T/K: 500 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.153. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.554
Elapsed time: 00:00:00.291. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0410603601e-03
Q_N      =   5.0103228118e-04
Q_NH     =   9.3413559554e-03
Q_NH2    =   9.8601530808e-01
Q_v      =   1.1012433188e-03
P_H2     =   4.7321800738e-01
P_N2     =   1.5773933579e-01
P_NH3    =   6.5300394662e-10
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5701458616218922e-03     7.5701453903921512e-03     4.7122974080301868e-10     9.9999993775156393e-01    (1):H2+2#<->2H#         0.883   -0.120    2.246   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5810526061247109e-10     1.0286803447981889e-12     1.5707658026767289e-10     6.5063005545373254e-03    (2):N2+2#<->2N#         1.597   -0.229    2.246   8.26e-04   4.10e-06   2.02e+02 
3    :    6.3322031723787492e-08     6.3007878563252146e-08     3.1415316053534577e-10     9.9503880163059688e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.246   4.16e-02   6.12e-03   6.79e+00 
4    :    2.6413477801238435e-08     2.6099324640703088e-08     3.1415316053534577e-10     9.8810633105949353e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.246   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1415330936859878e-10     1.4883325297835500e-16     3.1415316053534577e-10     4.7375993993979440e-07    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.246   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7122974080301868e-10	   -1.5707658026767289e-10	    3.1415316053534577e-10	
Eapp : 	                     2.246	                     2.246	                     2.246	

Elapsed time: 00:00:02.304. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.12e-08	6.12e-08	6.12e-08	6.12e-08	6.12e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.79e-01	-9.79e-01	-9.79e-01	-9.79e-01	-9.79e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.86e-05	-5.86e-05	-5.86e-05	-5.86e-05	-5.86e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.23e-05	8.23e-05	8.23e-05	8.23e-05	8.23e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.12e-08	 6.12e-08	 6.12e-08		(1):H2+2#<->2H#     
  -9.79e-01	-9.79e-01	-9.79e-01		(2):N2+2#<->2N#     
  -5.86e-05	-5.86e-05	-5.86e-05		(3):N#+H#<->NH#+#   
   8.23e-05	 8.23e-05	 8.23e-05		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.08e-03	-6.08e-03	-6.08e-03	-6.08e-03	-6.08e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e-03	-1.00e-03	-1.00e-03	-1.00e-03	-1.00e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.87e-02	-1.87e-02	-1.87e-02	-1.87e-02	-1.87e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.20e-03	-2.20e-03	-2.20e-03	-2.20e-03	-2.20e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.08e-03	-6.08e-03	-6.08e-03		Q_H  
  -1.00e-03	-1.00e-03	-1.00e-03		Q_N  
  -1.87e-02	-1.87e-02	-1.87e-02		Q_NH 
  -1.97e+00	-1.97e+00	-1.97e+00		Q_NH2
  -2.20e-03	-2.20e-03	-2.20e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.97	  -1.97	  -1.97		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.84e-01	-9.84e-01	-9.84e-01	-9.84e-01	-9.84e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.85e-01	9.85e-01	9.85e-01	9.85e-01	9.85e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.84e-01	-9.84e-01	-9.84e-01		P_H2 
   9.85e-01	 9.85e-01	 9.85e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.77	  -1.77	  -1.77	  -1.77	  -1.77		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.77e+00	-1.77e+00	-1.77e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.77	  -1.77	  -1.77		E1

    
Progress : [==========================================>>                                                        ]
Ratio    :   134/  315; Percent :  42.53%; Used Time :      00:03:57; Left Time :      00:05:27

D:\CATKINAS\Examples/result_map/par1/data089.mat

Run the sample 90 now @ T/K: 500 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.162. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.558
Elapsed time: 00:00:00.247. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0363307405e-03
Q_N      =   3.1875655001e-04
Q_NH     =   7.4602844349e-03
Q_NH2    =   9.8831124007e-01
Q_v      =   8.7338820537e-04
P_H2     =   7.4999999902e-01
P_N2     =   2.4999999967e-01
P_NH3    =   6.5350662667e-10
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5466171833991355e-03     7.5466167118066439e-03     4.7159249172958860e-10     9.9999993750941907e-01    (1):H2+2#<->2H#         0.883   -0.120    2.246   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5761385557612493e-10     4.1635833292873741e-13     1.5719749724319620e-10     2.6416353524683816e-03    (2):N2+2#<->2N#         1.597   -0.229    2.246   8.26e-04   4.10e-06   2.02e+02 
3    :    4.0222798824371154e-08     3.9908403829884760e-08     3.1439499448639240e-10     9.9218366191126661e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.246   4.16e-02   6.12e-03   6.79e+00 
4    :    2.1061780790884268e-08     2.0747385796397874e-08     3.1439499448639240e-10     9.8507272497003362e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.246   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1439508817401877e-10     9.3687626361093638e-17     3.1439499448639240e-10     2.9799328897033283e-07    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.246   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7159249172958860e-10	   -1.5719749724319620e-10	    3.1439499448639240e-10	
Eapp : 	                     2.246	                     2.246	                     2.246	

Elapsed time: 00:00:02.237. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.21e-08	6.21e-08	6.21e-08	6.21e-08	6.21e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.87e-01	-9.87e-01	-9.87e-01	-9.87e-01	-9.87e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.59e-05	-3.59e-05	-3.59e-05	-3.59e-05	-3.59e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e-04	1.55e-04	1.55e-04	1.55e-04	1.55e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.21e-08	 6.21e-08	 6.21e-08		(1):H2+2#<->2H#     
  -9.87e-01	-9.87e-01	-9.87e-01		(2):N2+2#<->2N#     
  -3.59e-05	-3.59e-05	-3.59e-05		(3):N#+H#<->NH#+#   
   1.55e-04	 1.55e-04	 1.55e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.146. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.07e-03	-6.07e-03	-6.07e-03	-6.07e-03	-6.07e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.38e-04	-6.38e-04	-6.38e-04	-6.38e-04	-6.38e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e-02	-1.49e-02	-1.49e-02	-1.49e-02	-1.49e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e-03	-1.75e-03	-1.75e-03	-1.75e-03	-1.75e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.07e-03	-6.07e-03	-6.07e-03		Q_H  
  -6.38e-04	-6.38e-04	-6.38e-04		Q_N  
  -1.49e-02	-1.49e-02	-1.49e-02		Q_NH 
  -1.98e+00	-1.98e+00	-1.98e+00		Q_NH2
  -1.75e-03	-1.75e-03	-1.75e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_NH 
  -1.98	  -1.98	  -1.98		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.90e-01	9.90e-01	9.90e-01	9.90e-01	9.90e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.93e-01	-9.93e-01	-9.93e-01		P_H2 
   9.90e-01	 9.90e-01	 9.90e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.77	  -1.77	  -1.77	  -1.77	  -1.77		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.77e+00	-1.77e+00	-1.77e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.77	  -1.77	  -1.77		E1

    
Progress : [=======================================================>>                                           ]
Ratio    :   174/  315; Percent :  55.23%; Used Time :      00:05:03; Left Time :      00:04:11

D:\CATKINAS\Examples/result_map/par1/data090.mat

Run the sample 91 now @ T/K: 500 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.179. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.618
Elapsed time: 00:00:00.282. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0370682820e-03
Q_N      =   2.0318087637e-04
Q_NH     =   5.9596227323e-03
Q_NH2    =   9.9010620268e-01
Q_v      =   6.9392542866e-04
P_H2     =   1.1886698934e+00
P_N2     =   3.9622329780e-01
P_NH3    =   6.5485262058e-10
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5502838597179059e-03     7.5502833871541001e-03     4.7256380647588260e-10     9.9999993741112048e-01    (1):H2+2#<->2H#         0.883   -0.120    2.246   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5769043544995536e-10     1.6916662466113870e-13     1.5752126882529422e-10     1.0727766980821447e-03    (2):N2+2#<->2N#         1.597   -0.229    2.246   8.26e-04   4.10e-06   2.02e+02 
3    :    2.5644927645662639e-08     2.5329885108012049e-08     3.1504253765058845e-10     9.8771521050854394e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.246   4.16e-02   6.12e-03   6.79e+00 
4    :    1.6829218543656587e-08     1.6514176006005998e-08     3.1504253765058845e-10     9.8128002575797935e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.246   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1504259691401649e-10     5.9263428043713011e-17     3.1504253765058845e-10     1.8811242868178736e-07    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.246   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7256380647588260e-10	   -1.5752126882529422e-10	    3.1504253765058845e-10	
Eapp : 	                     2.246	                     2.246	                     2.246	

Elapsed time: 00:00:02.352. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.133. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-08	6.24e-08	6.24e-08	6.24e-08	6.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.90e-01	-9.90e-01	-9.90e-01	-9.90e-01	-9.90e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.11e-05	-2.11e-05	-2.11e-05	-2.11e-05	-2.11e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.91e-04	1.91e-04	1.91e-04	1.91e-04	1.91e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-08	 6.24e-08	 6.24e-08		(1):H2+2#<->2H#     
  -9.90e-01	-9.90e-01	-9.90e-01		(2):N2+2#<->2N#     
  -2.11e-05	-2.11e-05	-2.11e-05		(3):N#+H#<->NH#+#   
   1.91e-04	 1.91e-04	 1.91e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.07e-03	-6.07e-03	-6.07e-03	-6.07e-03	-6.07e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.06e-04	-4.06e-04	-4.06e-04	-4.06e-04	-4.06e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e-02	-1.19e-02	-1.19e-02	-1.19e-02	-1.19e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-03	-1.39e-03	-1.39e-03	-1.39e-03	-1.39e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.07e-03	-6.07e-03	-6.07e-03		Q_H  
  -4.06e-04	-4.06e-04	-4.06e-04		Q_N  
  -1.19e-02	-1.19e-02	-1.19e-02		Q_NH 
  -1.98e+00	-1.98e+00	-1.98e+00		Q_NH2
  -1.39e-03	-1.39e-03	-1.39e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_NH 
  -1.98	  -1.98	  -1.98		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.91e-01	9.91e-01	9.91e-01	9.91e-01	9.91e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.96e-01	-9.96e-01	-9.96e-01		P_H2 
   9.91e-01	 9.91e-01	 9.91e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [=========================>>                                                                         ]
Ratio    :    81/  315; Percent :  25.71%; Used Time :      00:02:34; Left Time :      00:07:34

D:\CATKINAS\Examples/result_map/par1/data091.mat

Run the sample 92 now @ T/K: 500 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.158. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.592
Elapsed time: 00:00:00.259. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0394593204e-03
Q_N      =   1.2991800697e-04
Q_NH     =   4.7636123512e-03
Q_NH2    =   9.9151537181e-01
Q_v      =   5.5163851580e-04
P_H2     =   1.8839148226e+00
P_N2     =   6.2797160755e-01
P_NH3    =   6.5630097474e-10
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5621769903758849e-03     7.5621765167668969e-03     4.7360898783793323e-10     9.9999993737134318e-01    (1):H2+2#<->2H#         0.883   -0.120    2.247   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5793882782660831e-10     6.9165213963901789e-14     1.5786966261264441e-10     4.3792406791719500e-04    (2):N2+2#<->2N#         1.597   -0.229    2.247   8.26e-04   4.10e-06   2.02e+02 
3    :    1.6410800935349793e-08     1.6095061610124505e-08     3.1573932522528882e-10     9.8076027328165516e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.247   4.16e-02   6.12e-03   6.79e+00 
4    :    1.3462427385724678e-08     1.3146688060499389e-08     3.1573932522528882e-10     9.7654662742618814e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.247   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1573936275971723e-10     3.7534428412325107e-17     3.1573932522528882e-10     1.1887788739502022e-07    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.247   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7360898783793323e-10	   -1.5786966261264441e-10	    3.1573932522528882e-10	
Eapp : 	                     2.247	                     2.247	                     2.247	

Elapsed time: 00:00:02.376. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-08	6.24e-08	6.24e-08	6.24e-08	6.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.92e-01	-9.92e-01	-9.92e-01	-9.92e-01	-9.92e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e-05	-1.17e-05	-1.17e-05	-1.17e-05	-1.17e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.09e-04	2.09e-04	2.09e-04	2.09e-04	2.09e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-08	 6.24e-08	 6.24e-08		(1):H2+2#<->2H#     
  -9.92e-01	-9.92e-01	-9.92e-01		(2):N2+2#<->2N#     
  -1.17e-05	-1.17e-05	-1.17e-05		(3):N#+H#<->NH#+#   
   2.09e-04	 2.09e-04	 2.09e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.08e-03	-6.08e-03	-6.08e-03	-6.08e-03	-6.08e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.60e-04	-2.60e-04	-2.60e-04	-2.60e-04	-2.60e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.53e-03	-9.53e-03	-9.53e-03	-9.53e-03	-9.53e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e-03	-1.10e-03	-1.10e-03	-1.10e-03	-1.10e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.08e-03	-6.08e-03	-6.08e-03		Q_H  
  -2.60e-04	-2.60e-04	-2.60e-04		Q_N  
  -9.53e-03	-9.53e-03	-9.53e-03		Q_NH 
  -1.98e+00	-1.98e+00	-1.98e+00		Q_NH2
  -1.10e-03	-1.10e-03	-1.10e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.98	  -1.98	  -1.98		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.97e-01	-9.97e-01	-9.97e-01	-9.97e-01	-9.97e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.92e-01	9.92e-01	9.92e-01	9.92e-01	9.92e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.97e-01	-9.97e-01	-9.97e-01		P_H2 
   9.92e-01	 9.92e-01	 9.92e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [===================================================>>                                               ]
Ratio    :   161/  315; Percent :  51.11%; Used Time :      00:04:44; Left Time :      00:04:37

D:\CATKINAS\Examples/result_map/par1/data092.mat

Run the sample 93 now @ T/K: 500 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.172. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.649
Elapsed time: 00:00:00.318. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0420768118e-03
Q_N      =   8.3476688907e-05
Q_NH     =   3.8111094964e-03
Q_NH2    =   9.9262477761e-01
Q_v      =   4.3855939770e-04
P_H2     =   2.9858037781e+00
P_N2     =   9.9526792605e-01
P_NH3    =   6.5760115733e-10
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5752072400535088e-03     7.5752067655062653e-03     4.7454724358217077e-10     9.9999993735521309e-01    (1):H2+2#<->2H#         0.883   -0.120    2.247   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5821096934921366e-10     2.8554821823390822e-14     1.5818241452739027e-10     1.8048572700646783e-04    (2):N2+2#<->2N#         1.597   -0.229    2.247   8.26e-04   4.10e-06   2.02e+02 
3    :    1.0553572132907426e-08     1.0237207303852646e-08     3.1636482905478055e-10     9.7002296236093244e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.247   4.16e-02   6.12e-03   6.79e+00 
4    :    1.0779837849410157e-08     1.0463473020355377e-08     3.1636482905478055e-10     9.7065217181610097e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.247   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1636485282520884e-10     2.3770428306585268e-17     3.1636482905478055e-10     7.5136122405223061e-08    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.247   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7454724358217077e-10	   -1.5818241452739027e-10	    3.1636482905478055e-10	
Eapp : 	                     2.247	                     2.247	                     2.247	

Elapsed time: 00:00:02.386. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-08	6.24e-08	6.24e-08	6.24e-08	6.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.74e-06	-5.74e-06	-5.74e-06	-5.74e-06	-5.74e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.18e-04	2.18e-04	2.18e-04	2.18e-04	2.18e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-08	 6.24e-08	 6.24e-08		(1):H2+2#<->2H#     
  -9.93e-01	-9.93e-01	-9.93e-01		(2):N2+2#<->2N#     
  -5.74e-06	-5.74e-06	-5.74e-06		(3):N#+H#<->NH#+#   
   2.18e-04	 2.18e-04	 2.18e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.08e-03	-6.08e-03	-6.08e-03	-6.08e-03	-6.08e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.67e-04	-1.67e-04	-1.67e-04	-1.67e-04	-1.67e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.62e-03	-7.62e-03	-7.62e-03	-7.62e-03	-7.62e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.77e-04	-8.77e-04	-8.77e-04	-8.77e-04	-8.77e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.08e-03	-6.08e-03	-6.08e-03		Q_H  
  -1.67e-04	-1.67e-04	-1.67e-04		Q_N  
  -7.62e-03	-7.62e-03	-7.62e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -8.77e-04	-8.77e-04	-8.77e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.97e-01	-9.97e-01	-9.97e-01	-9.97e-01	-9.97e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.93e-01	9.93e-01	9.93e-01	9.93e-01	9.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.97e-01	-9.97e-01	-9.97e-01		P_H2 
   9.93e-01	 9.93e-01	 9.93e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [============>>                                                                                      ]
Ratio    :    38/  315; Percent :  12.06%; Used Time :      00:01:22; Left Time :      00:10:13

D:\CATKINAS\Examples/result_map/par1/data093.mat

Run the sample 94 now @ T/K: 500 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.177. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.686
Elapsed time: 00:00:00.240. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0444392694e-03
Q_N      =   5.4029548046e-05
Q_NH     =   3.0529651202e-03
Q_NH2    =   9.9349993542e-01
Q_v      =   3.4863064643e-04
P_H2     =   4.7321800826e+00
P_N2     =   1.5773933609e+00
P_NH3    =   6.5869209549e-10
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5869775247178195e-03     7.5869770493833177e-03     4.7533450147475709e-10     9.9999993734863457e-01    (1):H2+2#<->2H#         0.883   -0.120    2.248   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5845679604243077e-10     1.1962217511742578e-14     1.5844483382491904e-10     7.5491981477016575e-05    (2):N2+2#<->2N#         1.597   -0.229    2.248   8.26e-04   4.10e-06   2.02e+02 
3    :    6.8360108369890347e-09     6.5191211693391966e-09     3.1688966764983808e-10     9.5364406593167217e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.248   4.16e-02   6.12e-03   6.79e+00 
4    :    8.6421098760643734e-09     8.3252202084145353e-09     3.1688966764983808e-10     9.6333190943018299e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.248   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1688968269618838e-10     1.5046350311800379e-17     3.1688966764983808e-10     4.7481351187522768e-08    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.248   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7533450147475709e-10	   -1.5844483382491904e-10	    3.1688966764983808e-10	
Eapp : 	                     2.248	                     2.248	                     2.248	

Elapsed time: 00:00:02.429. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-08	6.24e-08	6.24e-08	6.24e-08	6.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.94e-06	-1.94e-06	-1.94e-06	-1.94e-06	-1.94e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.22e-04	2.22e-04	2.22e-04	2.22e-04	2.22e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-08	 6.24e-08	 6.24e-08		(1):H2+2#<->2H#     
  -9.93e-01	-9.93e-01	-9.93e-01		(2):N2+2#<->2N#     
  -1.94e-06	-1.94e-06	-1.94e-06		(3):N#+H#<->NH#+#   
   2.22e-04	 2.22e-04	 2.22e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.102. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.09e-03	-6.09e-03	-6.09e-03	-6.09e-03	-6.09e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.08e-04	-1.08e-04	-1.08e-04	-1.08e-04	-1.08e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.97e-04	-6.97e-04	-6.97e-04	-6.97e-04	-6.97e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.09e-03	-6.09e-03	-6.09e-03		Q_H  
  -1.08e-04	-1.08e-04	-1.08e-04		Q_N  
  -6.11e-03	-6.11e-03	-6.11e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -6.97e-04	-6.97e-04	-6.97e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.93e-01	9.93e-01	9.93e-01	9.93e-01	9.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.96e-01	-9.96e-01	-9.96e-01		P_H2 
   9.93e-01	 9.93e-01	 9.93e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [=========================================================================>>                         ]
Ratio    :   230/  315; Percent :  73.01%; Used Time :      00:06:37; Left Time :      00:02:29

D:\CATKINAS\Examples/result_map/par1/data094.mat

Run the sample 95 now @ T/K: 500 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.162. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.552
Elapsed time: 00:00:00.251. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0464263314e-03
Q_N      =   3.5347883273e-05
Q_NH     =   2.4497842829e-03
Q_NH2    =   9.9419133359e-01
Q_v      =   2.7710791234e-04
P_H2     =   7.4999999990e+00
P_N2     =   2.4999999997e+00
P_NH3    =   6.5958072325e-10
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5968845801443665e-03     7.5968841041686016e-03     4.7597576532965618e-10     9.9999993734592640e-01    (1):H2+2#<->2H#         0.883   -0.120    2.248   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5866370851264585e-10     5.1200694271161309e-15     1.5865858844321874e-10     3.2269946764215778e-05    (2):N2+2#<->2N#         1.597   -0.229    2.248   8.26e-04   4.10e-06   2.02e+02 
3    :    4.4752591102549512e-09     4.1579419333685143e-09     3.1731717688643747e-10     9.2909523916518877e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.248   4.16e-02   6.12e-03   6.79e+00 
4    :    6.9391959356084914e-09     6.6218787587220545e-09     3.1731717688643747e-10     9.5427176580241468e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.248   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1731718640526376e-10     9.5188263098687022e-18     3.1731717688643747e-10     2.9997827781416385e-08    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.248   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7597576532965618e-10	   -1.5865858844321874e-10	    3.1731717688643747e-10	
Eapp : 	                     2.248	                     2.248	                     2.248	

Elapsed time: 00:00:02.214. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-08	6.24e-08	6.24e-08	6.24e-08	6.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.67e-07	4.67e-07	4.67e-07	4.67e-07	4.67e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.24e-04	2.24e-04	2.24e-04	2.24e-04	2.24e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-08	 6.24e-08	 6.24e-08		(1):H2+2#<->2H#     
  -9.93e-01	-9.93e-01	-9.93e-01		(2):N2+2#<->2N#     
   4.67e-07	 4.67e-07	 4.67e-07		(3):N#+H#<->NH#+#   
   2.24e-04	 2.24e-04	 2.24e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.09e-03	-6.09e-03	-6.09e-03	-6.09e-03	-6.09e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.07e-05	-7.07e-05	-7.07e-05	-7.07e-05	-7.07e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.90e-03	-4.90e-03	-4.90e-03	-4.90e-03	-4.90e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.54e-04	-5.54e-04	-5.54e-04	-5.54e-04	-5.54e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.09e-03	-6.09e-03	-6.09e-03		Q_H  
  -7.07e-05	-7.07e-05	-7.07e-05		Q_N  
  -4.90e-03	-4.90e-03	-4.90e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -5.54e-04	-5.54e-04	-5.54e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.93e-01	9.93e-01	9.93e-01	9.93e-01	9.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.96e-01	-9.96e-01	-9.96e-01		P_H2 
   9.93e-01	 9.93e-01	 9.93e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [===========================>>                                                                       ]
Ratio    :    86/  315; Percent :  27.30%; Used Time :      00:02:41; Left Time :      00:07:18

D:\CATKINAS\Examples/result_map/par1/data095.mat

Run the sample 96 now @ T/K: 500 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.620
Elapsed time: 00:00:00.242. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0480470371e-03
Q_N      =   2.3486209858e-05
Q_NH     =   1.9700560782e-03
Q_NH2    =   9.9473817893e-01
Q_v      =   2.2023174032e-04
P_H2     =   1.1886698943e+01
P_N2     =   3.9622329809e+00
P_NH3    =   6.6029461801e-10
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6049698499817929e-03     7.6049693734908568e-03     4.7649093593914954e-10     9.9999993734479620e-01    (1):H2+2#<->2H#         0.883   -0.120    2.248   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5883257232559415e-10     2.2603458776412259e-15     1.5883031197971653e-10     1.4230997109381923e-05    (2):N2+2#<->2N#         1.597   -0.229    2.248   8.26e-04   4.10e-06   2.02e+02 
3    :    2.9750803157081579e-09     2.6574196917487245e-09     3.1766062395943306e-10     8.9322620223655358e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.248   4.16e-02   6.12e-03   6.79e+00 
4    :    5.5832989128635076e-09     5.2656382889040747e-09     3.1766062395943306e-10     9.4310520913942719e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.248   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1766062997830598e-10     6.0188729149295702e-18     3.1766062395943306e-10     1.8947494108226815e-08    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.248   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7649093593914954e-10	   -1.5883031197971653e-10	    3.1766062395943306e-10	
Eapp : 	                     2.248	                     2.248	                     2.248	

Elapsed time: 00:00:02.329. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-08	6.24e-08	6.24e-08	6.24e-08	6.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e-06	2.00e-06	2.00e-06	2.00e-06	2.00e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-08	 6.24e-08	 6.24e-08		(1):H2+2#<->2H#     
  -9.93e-01	-9.93e-01	-9.93e-01		(2):N2+2#<->2N#     
   2.00e-06	 2.00e-06	 2.00e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.70e-05	-4.70e-05	-4.70e-05	-4.70e-05	-4.70e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.94e-03	-3.94e-03	-3.94e-03	-3.94e-03	-3.94e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.40e-04	-4.40e-04	-4.40e-04	-4.40e-04	-4.40e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.10e-03	-6.10e-03	-6.10e-03		Q_H  
  -4.70e-05	-4.70e-05	-4.70e-05		Q_N  
  -3.94e-03	-3.94e-03	-3.94e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -4.40e-04	-4.40e-04	-4.40e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.93e-01	9.93e-01	9.93e-01	9.93e-01	9.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.96e-01	-9.96e-01	-9.96e-01		P_H2 
   9.93e-01	 9.93e-01	 9.93e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [============================================================================>>                      ]
Ratio    :   242/  315; Percent :  76.82%; Used Time :      00:06:54; Left Time :      00:02:07

D:\CATKINAS\Examples/result_map/par1/data096.mat

Run the sample 97 now @ T/K: 500 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.178. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.632
Elapsed time: 00:00:00.255. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0493501251e-03
Q_N      =   1.5946179978e-05
Q_NH     =   1.5886151247e-03
Q_NH2    =   9.9517107749e-01
Q_v      =   1.7501107753e-04
P_H2     =   1.8839148235e+01
P_N2     =   6.2797160784e+00
P_NH3    =   6.6086438439e-10
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6114737282491881e-03     7.6114732513470895e-03     4.7690209863309327e-10     9.9999993734431525e-01    (1):H2+2#<->2H#         0.883   -0.120    2.248   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5896840819814603e-10     1.0419871149246414e-15     1.5896736621103111e-10     6.5546804345292144e-06    (2):N2+2#<->2N#         1.597   -0.229    2.248   8.26e-04   4.10e-06   2.02e+02 
3    :    2.0208219331475304e-09     1.7028872007254680e-09     3.1793473242206221e-10     8.4267058506888670e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.248   4.16e-02   6.12e-03   6.79e+00 
4    :    4.5041890627091330e-09     4.1862543302870703e-09     3.1793473242206221e-10     9.2941354636858109e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.248   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1793473622624186e-10     3.8041796630246852e-18     3.1793473242206221e-10     1.1965284788251752e-08    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.248   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7690209863309327e-10	   -1.5896736621103111e-10	    3.1793473242206221e-10	
Eapp : 	                     2.248	                     2.248	                     2.248	

Elapsed time: 00:00:02.492. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-08	6.24e-08	6.24e-08	6.24e-08	6.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.97e-06	2.97e-06	2.97e-06	2.97e-06	2.97e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-08	 6.24e-08	 6.24e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   2.97e-06	 2.97e-06	 2.97e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.19e-05	-3.19e-05	-3.19e-05	-3.19e-05	-3.19e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.18e-03	-3.18e-03	-3.18e-03	-3.18e-03	-3.18e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.50e-04	-3.50e-04	-3.50e-04	-3.50e-04	-3.50e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.10e-03	-6.10e-03	-6.10e-03		Q_H  
  -3.19e-05	-3.19e-05	-3.19e-05		Q_N  
  -3.18e-03	-3.18e-03	-3.18e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -3.50e-04	-3.50e-04	-3.50e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.95e-01	-9.95e-01	-9.95e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [===================================================================>>                               ]
Ratio    :   214/  315; Percent :  67.93%; Used Time :      00:06:10; Left Time :      00:02:58

D:\CATKINAS\Examples/result_map/par1/data097.mat

Run the sample 98 now @ T/K: 500 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.153. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.556
Elapsed time: 00:00:00.498. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0503907078e-03
Q_N      =   1.1146011109e-05
Q_NH     =   1.2853875816e-03
Q_NH2    =   9.9551401202e-01
Q_v      =   1.3906367920e-04
P_H2     =   2.9858037790e+01
P_N2     =   9.9526792634e+00
P_NH3    =   6.6131771616e-10
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6166694052234732e-03     7.6166689279942353e-03     4.7722923818017819e-10     9.9999993734410508e-01    (1):H2+2#<->2H#         0.883   -0.120    2.249   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5907692180899231e-10     5.0908226625229743e-16     1.5907641272672605e-10     3.2002270377318805e-06    (2):N2+2#<->2N#         1.597   -0.229    2.249   8.26e-04   4.10e-06   2.02e+02 
3    :    1.4129898219476566e-09     1.0948369964942047e-09     3.1815282545345209e-10     7.7483714283595329e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.249   4.16e-02   6.12e-03   6.79e+00 
4    :    3.6456938447763359e-09     3.3275410193228839e-09     3.1815282545345209e-10     9.1273188616501322e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.249   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1815282785701329e-10     2.4035611883381590e-18     3.1815282545345209e-10     7.5547377797263703e-09    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.249   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7722923818017819e-10	   -1.5907641272672605e-10	    3.1815282545345209e-10	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:02.505. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-08	6.23e-08	6.23e-08	6.23e-08	6.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.59e-06	3.59e-06	3.59e-06	3.59e-06	3.59e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-08	 6.23e-08	 6.23e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   3.59e-06	 3.59e-06	 3.59e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.23e-05	-2.23e-05	-2.23e-05	-2.23e-05	-2.23e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.57e-03	-2.57e-03	-2.57e-03	-2.57e-03	-2.57e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.78e-04	-2.78e-04	-2.78e-04	-2.78e-04	-2.78e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.10e-03	-6.10e-03	-6.10e-03		Q_H  
  -2.23e-05	-2.23e-05	-2.23e-05		Q_N  
  -2.57e-03	-2.57e-03	-2.57e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -2.78e-04	-2.78e-04	-2.78e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.95e-01	-9.95e-01	-9.95e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [==>>                                                                                                ]
Ratio    :     9/  315; Percent :   2.85%; Used Time :      00:00:26; Left Time :      00:15:30

D:\CATKINAS\Examples/result_map/par1/data098.mat

Run the sample 99 now @ T/K: 500 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.172. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.579
Elapsed time: 00:00:00.254. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0512189701e-03
Q_N      =   8.0841676762e-06
Q_NH     =   1.0443756202e-03
Q_NH2    =   9.9578582904e-01
Q_v      =   1.1049220024e-04
P_H2     =   4.7321800835e+01
P_N2     =   1.5773933612e+01
P_NH3    =   6.6167789983e-10
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6208062236199957e-03     7.6208057461308373e-03     4.7748915889858239e-10     9.9999993734400994e-01    (1):H2+2#<->2H#         0.883   -0.120    2.249   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5916332077179229e-10     2.6780559814030554e-16     1.5916305296619413e-10     1.6825836307115262e-06    (2):N2+2#<->2N#         1.597   -0.229    2.249   8.26e-04   4.10e-06   2.02e+02 
3    :    1.0251154552357489e-09     7.0678934930336058e-10     3.1832610593238826e-10     6.8947292297024065e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.249   4.16e-02   6.12e-03   6.79e+00 
4    :    2.9629254672581892e-09     2.6445993613258007e-09     3.1832610593238826e-10     8.9256357966136801e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.249   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1832610745058294e-10     1.5181946885598380e-18     3.1832610593238826e-10     4.7693062335313572e-09    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.249   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7748915889858239e-10	   -1.5916305296619413e-10	    3.1832610593238826e-10	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:02.221. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-08	6.23e-08	6.23e-08	6.23e-08	6.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.98e-06	3.98e-06	3.98e-06	3.98e-06	3.98e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-08	 6.23e-08	 6.23e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   3.98e-06	 3.98e-06	 3.98e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.62e-05	-1.62e-05	-1.62e-05	-1.62e-05	-1.62e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.09e-03	-2.09e-03	-2.09e-03	-2.09e-03	-2.09e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.21e-04	-2.21e-04	-2.21e-04	-2.21e-04	-2.21e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.10e-03	-6.10e-03	-6.10e-03		Q_H  
  -1.62e-05	-1.62e-05	-1.62e-05		Q_N  
  -2.09e-03	-2.09e-03	-2.09e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -2.21e-04	-2.21e-04	-2.21e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.95e-01	-9.95e-01	-9.95e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [========>>                                                                                          ]
Ratio    :    28/  315; Percent :   8.88%; Used Time :      00:01:01; Left Time :      00:10:43

D:\CATKINAS\Examples/result_map/par1/data099.mat

Run the sample 100 now @ T/K: 500 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.155. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.582
Elapsed time: 00:00:00.244. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0518772390e-03
Q_N      =   6.1263495919e-06
Q_NH     =   8.5283879430e-04
Q_NH2    =   9.9600137161e-01
Q_v      =   8.7786009202e-05
P_H2     =   7.4999999999e+01
P_N2     =   2.5000000000e+01
P_NH3    =   6.6196390536e-10
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6240947983173225e-03     7.6240943206217719e-03     4.7769555016957021e-10     9.9999993734396508e-01    (1):H2+2#<->2H#         0.883   -0.120    2.249   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5923200385519234e-10     1.5379866892862345e-16     1.5923185005652339e-10     9.6587787131342000e-07    (2):N2+2#<->2N#         1.597   -0.229    2.249   8.26e-04   4.10e-06   2.02e+02 
3    :    7.7702130805202865e-10     4.5855760793898181e-10     3.1846370011304679e-10     5.9014804766239082e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.249   4.16e-02   6.12e-03   6.79e+00 
4    :    2.4200516425113195e-09     2.1015879423982728e-09     3.1846370011304679e-10     8.6840623790053806e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.249   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1846370107179048e-10     9.5874368566801952e-19     3.1846370011304679e-10     3.0105273613330650e-09    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.249   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7769555016957021e-10	   -1.5923185005652339e-10	    3.1846370011304679e-10	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:02.310. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-08	6.23e-08	6.23e-08	6.23e-08	6.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.24e-06	4.24e-06	4.24e-06	4.24e-06	4.24e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-08	 6.23e-08	 6.23e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   4.24e-06	 4.24e-06	 4.24e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.23e-05	-1.23e-05	-1.23e-05	-1.23e-05	-1.23e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.71e-03	-1.71e-03	-1.71e-03	-1.71e-03	-1.71e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.76e-04	-1.76e-04	-1.76e-04	-1.76e-04	-1.76e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.10e-03	-6.10e-03	-6.10e-03		Q_H  
  -1.23e-05	-1.23e-05	-1.23e-05		Q_N  
  -1.71e-03	-1.71e-03	-1.71e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -1.76e-04	-1.76e-04	-1.76e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	-9.95e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.95e-01	-9.95e-01	-9.95e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [====================================================>>                                              ]
Ratio    :   164/  315; Percent :  52.06%; Used Time :      00:04:47; Left Time :      00:04:29

D:\CATKINAS\Examples/result_map/par1/data100.mat

Run the sample 101 now @ T/K: 500 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00005, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.574
Elapsed time: 00:00:00.244. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0524000571e-03
Q_N      =   4.8706562508e-06
Q_NH     =   7.0063637357e-04
Q_NH2    =   9.9617235006e-01
Q_v      =   6.9742851348e-05
P_H2     =   1.1886698944e+02
P_N2     =   3.9622329812e+01
P_NH3    =   6.6219096279e-10
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6267071947798510e-03     7.6267067169204479e-03     4.7785940248898373e-10     9.9999993734394277e-01    (1):H2+2#<->2H#         0.883   -0.120    2.249   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5928656470924736e-10     9.7212919436998130e-17     1.5928646749632792e-10     6.1030206542808598e-07    (2):N2+2#<->2N#         1.597   -0.229    2.249   8.26e-04   4.10e-06   2.02e+02 
3    :    6.1786419075668004e-10     2.9929125576402425e-10     3.1857293499265584e-10     4.8439650693705205e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.249   4.16e-02   6.12e-03   6.79e+00 
4    :    1.9884961703817224e-09     1.6699232353890665e-09     3.1857293499265584e-10     8.3979202990795765e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.249   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1857293559799705e-10     6.0534121229870083e-19     3.1857293499265584e-10     1.9001652201321110e-09    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.249   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7785940248898373e-10	   -1.5928646749632792e-10	    3.1857293499265584e-10	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:02.225. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-08	6.23e-08	6.23e-08	6.23e-08	6.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.40e-06	4.40e-06	4.40e-06	4.40e-06	4.40e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-08	 6.23e-08	 6.23e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   4.40e-06	 4.40e-06	 4.40e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	-6.10e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.74e-06	-9.74e-06	-9.74e-06	-9.74e-06	-9.74e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.40e-03	-1.40e-03	-1.40e-03	-1.40e-03	-1.40e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-04	-1.39e-04	-1.39e-04	-1.39e-04	-1.39e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.10e-03	-6.10e-03	-6.10e-03		Q_H  
  -9.74e-06	-9.74e-06	-9.74e-06		Q_N  
  -1.40e-03	-1.40e-03	-1.40e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -1.39e-04	-1.39e-04	-1.39e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.94e-01	-9.94e-01	-9.94e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [===============================>>                                                                   ]
Ratio    :    99/  315; Percent :  31.42%; Used Time :      00:03:03; Left Time :      00:06:49

D:\CATKINAS\Examples/result_map/par1/data101.mat

Run the sample 102 now @ T/K: 500 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.158. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.547
Elapsed time: 00:00:00.241. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0528151895e-03
Q_N      =   4.0622678798e-06
Q_NH     =   5.7970033877e-04
Q_NH2    =   9.9630801595e-01
Q_v      =   5.5406250330e-05
P_H2     =   1.8839148236e+02
P_N2     =   6.2797160787e+01
P_NH3    =   6.6237121669e-10
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6287818300303572e-03     7.6287813520408776e-03     4.7798947980693851e-10     9.9999993734393111e-01    (1):H2+2#<->2H#         0.883   -0.120    2.249   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5932989422402198e-10     6.7621709135936322e-17     1.5932982660231285e-10     4.2441319292447681e-07    (2):N2+2#<->2N#         1.597   -0.229    2.249   8.26e-04   4.10e-06   2.02e+02 
3    :    5.1538665063940212e-10     1.9672699743477641e-10     3.1865965320462571e-10     3.8170759213633448e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.249   4.16e-02   6.12e-03   6.79e+00 
4    :    1.6454879034200397e-09     1.3268282502154141e-09     3.1865965320462571e-10     8.0634336324058520e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.249   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1865965358677808e-10     3.8215237804225298e-19     3.1865965320462571e-10     1.1992493362143961e-09    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.249   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7798947980693851e-10	   -1.5932982660231285e-10	    3.1865965320462571e-10	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:02.267. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-08	6.23e-08	6.23e-08	6.23e-08	6.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.50e-06	4.50e-06	4.50e-06	4.50e-06	4.50e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-08	 6.23e-08	 6.23e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   4.50e-06	 4.50e-06	 4.50e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.143. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.12e-06	-8.12e-06	-8.12e-06	-8.12e-06	-8.12e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e-03	-1.16e-03	-1.16e-03	-1.16e-03	-1.16e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.11e-04	-1.11e-04	-1.11e-04	-1.11e-04	-1.11e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.11e-03	-6.11e-03	-6.11e-03		Q_H  
  -8.12e-06	-8.12e-06	-8.12e-06		Q_N  
  -1.16e-03	-1.16e-03	-1.16e-03		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -1.11e-04	-1.11e-04	-1.11e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.94e-01	-9.94e-01	-9.94e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [==========================================>>                                                        ]
Ratio    :   135/  315; Percent :  42.85%; Used Time :      00:04:01; Left Time :      00:05:27

D:\CATKINAS\Examples/result_map/par1/data102.mat

Run the sample 103 now @ T/K: 500 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.173. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.581
Elapsed time: 00:00:00.247. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0531447944e-03
Q_N      =   3.5394709769e-06
Q_NH     =   4.8361389696e-04
Q_NH2    =   9.9641568634e-01
Q_v      =   4.4015500749e-05
P_H2     =   2.9858037791e+02
P_N2     =   9.9526792637e+01
P_NH3    =   6.6251432134e-10
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6304292403386121e-03     7.6304287622458626e-03     4.7809274896030449e-10     9.9999993734392467e-01    (1):H2+2#<->2H#         0.883   -0.120    2.249   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5936430098987342e-10     5.1336438589124914e-17     1.5936424965343484e-10     3.2213261232443150e-07    (2):N2+2#<->2N#         1.597   -0.229    2.249   8.26e-04   4.10e-06   2.02e+02 
3    :    4.4910702586120663e-10     1.3037852655433693e-10     3.1872849930686967e-10     2.9030613873012423e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.249   4.16e-02   6.12e-03   6.79e+00 
4    :    1.3728933426929105e-09     1.0541648433860407e-09     3.1872849930686967e-10     7.6784176206893950e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.249   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1872849954809570e-10     2.4122602449246401e-19     3.1872849930686967e-10     7.5683857839660595e-10    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.249   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7809274896030449e-10	   -1.5936424965343484e-10	    3.1872849930686967e-10	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:02.330. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-08	6.23e-08	6.23e-08	6.23e-08	6.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.57e-06	4.57e-06	4.57e-06	4.57e-06	4.57e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-08	 6.23e-08	 6.23e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   4.57e-06	 4.57e-06	 4.57e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.08e-06	-7.08e-06	-7.08e-06	-7.08e-06	-7.08e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.67e-04	-9.67e-04	-9.67e-04	-9.67e-04	-9.67e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.80e-05	-8.80e-05	-8.80e-05	-8.80e-05	-8.80e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.11e-03	-6.11e-03	-6.11e-03		Q_H  
  -7.08e-06	-7.08e-06	-7.08e-06		Q_N  
  -9.67e-04	-9.67e-04	-9.67e-04		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -8.80e-05	-8.80e-05	-8.80e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.94e-01	-9.94e-01	-9.94e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.105. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [===================>>                                                                               ]
Ratio    :    61/  315; Percent :  19.36%; Used Time :      00:02:00; Left Time :      00:08:33

D:\CATKINAS\Examples/result_map/par1/data103.mat

Run the sample 104 now @ T/K: 500 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.597
Elapsed time: 00:00:00.295. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0534064971e-03
Q_N      =   3.1995149934e-06
Q_NH     =   4.0727489107e-04
Q_NH2    =   9.9650115335e-01
Q_v      =   3.4965751870e-05
P_H2     =   4.7321800836e+02
P_N2     =   1.5773933612e+02
P_NH3    =   6.6262794112e-10
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6317373926600793e-03     7.6317369144853382e-03     4.7817474084060755e-10     9.9999993734392101e-01    (1):H2+2#<->2H#         0.883   -0.120    2.249   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5939162222878838e-10     4.1948585877435876e-17     1.5939158028020251e-10     2.6317936470477411e-07    (2):N2+2#<->2N#         1.597   -0.229    2.249   8.26e-04   4.10e-06   2.02e+02 
3    :    4.0600638892315516e-10     8.7223228362750157e-11     3.1878316056040501e-10     2.1483215718376023e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.249   4.16e-02   6.12e-03   6.79e+00 
4    :    1.1562796637026968e-09     8.3749650314229182e-10     3.1878316056040501e-10     7.2430271796047896e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.249   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1878316071266053e-10     1.5225553242183306e-19     3.1878316056040501e-10     4.7761472745754794e-10    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.249   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7817474084060755e-10	   -1.5939158028020251e-10	    3.1878316056040501e-10	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:02.344. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-08	6.23e-08	6.23e-08	6.23e-08	6.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.61e-06	4.61e-06	4.61e-06	4.61e-06	4.61e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-08	 6.23e-08	 6.23e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   4.61e-06	 4.61e-06	 4.61e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.40e-06	-6.40e-06	-6.40e-06	-6.40e-06	-6.40e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.15e-04	-8.15e-04	-8.15e-04	-8.15e-04	-8.15e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.99e-05	-6.99e-05	-6.99e-05	-6.99e-05	-6.99e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.11e-03	-6.11e-03	-6.11e-03		Q_H  
  -6.40e-06	-6.40e-06	-6.40e-06		Q_N  
  -8.15e-04	-8.15e-04	-8.15e-04		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -6.99e-05	-6.99e-05	-6.99e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.94e-01	-9.94e-01	-9.94e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [========>>                                                                                          ]
Ratio    :    26/  315; Percent :   8.25%; Used Time :      00:01:00; Left Time :      00:11:25

D:\CATKINAS\Examples/result_map/par1/data104.mat

Run the sample 105 now @ T/K: 500 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.7552  -1.0713  -1.1021 
       G  -0.6943  -1.0101  -1.4967 
       H   0.0610   0.0613  -0.3946 
      H0   0.0000   0.0000  -0.4757 
     CpT   0.0608   0.0614   0.0813 
     TdS   0.7552   1.0713   1.1021 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.133    0.100   -1.033   -0.951   -0.081   -1.133    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.883    1.002   -0.120    1.32e+04   8.19e+02   1.61e+01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.597    1.826   -0.229    8.26e-04   4.10e-06   2.02e+02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    4.16e-02   6.12e-03   6.79e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    9.30e-04   2.40e-05   3.87e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.364    0.620    1.05e-07   1.88e-01   5.57e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.173 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.181. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.561
Elapsed time: 00:00:00.278. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0536142963e-03
Q_N      =   2.9770122643e-06
Q_NH     =   3.4662731345e-04
Q_NH2    =   9.9656900520e-01
Q_v      =   2.7776174135e-05
P_H2     =   7.5000000000e+02
P_N2     =   2.5000000000e+02
P_NH3    =   6.6271815779e-10
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6327761823601261e-03     7.6327757041202825e-03     4.7823984424190885e-10     9.9999993734391879e-01    (1):H2+2#<->2H#         0.883   -0.120    2.249   1.32e+04   8.19e+02   1.61e+01 
2    :    1.5941331773099532e-10     3.6317025686129137e-17     1.5941328141396962e-10     2.2781676087698592e-07    (2):N2+2#<->2N#         1.597   -0.229    2.249   8.26e-04   4.10e-06   2.02e+02 
3    :    3.7779734074688161e-10     5.8970777918942376e-11     3.1882656282793923e-10     1.5609103495106888e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.249   4.16e-02   6.12e-03   6.79e+00 
4    :    9.8416425490960991e-10     6.6533769208167058e-10     3.1882656282793923e-10     6.7604334211749872e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.249   9.30e-04   2.40e-05   3.87e+01 
5    :    3.1882656292403213e-10     9.6092903740887391e-20     3.1882656282793923e-10     3.0139553887730420e-10    (5):NH2#+H#<->NH3+2#    1.984    0.620    2.249   1.05e-07   1.88e-01   5.57e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7823984424190885e-10	   -1.5941328141396962e-10	    3.1882656282793923e-10	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:02.218. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-08	6.23e-08	6.23e-08	6.23e-08	6.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.64e-06	4.64e-06	4.64e-06	4.64e-06	4.64e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-04	2.25e-04	2.25e-04	2.25e-04	2.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.99e+00	1.99e+00	1.99e+00	1.99e+00	1.99e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.99	   1.99	   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.23e-08	 6.23e-08	 6.23e-08		(1):H2+2#<->2H#     
  -9.94e-01	-9.94e-01	-9.94e-01		(2):N2+2#<->2N#     
   4.64e-06	 4.64e-06	 4.64e-06		(3):N#+H#<->NH#+#   
   2.25e-04	 2.25e-04	 2.25e-04		(4):NH#+H#<->NH2#+# 
   1.99e+00	 1.99e+00	 1.99e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		(2):N2+2#<->2N#     
   1.99	   1.99	   1.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	-6.11e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.95e-06	-5.95e-06	-5.95e-06	-5.95e-06	-5.95e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.93e-04	-6.93e-04	-6.93e-04	-6.93e-04	-6.93e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.56e-05	-5.56e-05	-5.56e-05	-5.56e-05	-5.56e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.11e-03	-6.11e-03	-6.11e-03		Q_H  
  -5.95e-06	-5.95e-06	-5.95e-06		Q_N  
  -6.93e-04	-6.93e-04	-6.93e-04		Q_NH 
  -1.99e+00	-1.99e+00	-1.99e+00		Q_NH2
  -5.56e-05	-5.56e-05	-5.56e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	-9.94e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_H2 
   0.99	   0.99	   0.99	   0.99	   0.99		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.94e-01	-9.94e-01	-9.94e-01		P_H2 
   9.94e-01	 9.94e-01	 9.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		P_H2
   0.99	   0.99	   0.99		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e+00	-1.78e+00	-1.78e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.78	  -1.78	  -1.78		E1

    
Progress : [============>>                                                                                      ]
Ratio    :    40/  315; Percent :  12.69%; Used Time :      00:01:26; Left Time :      00:10:09

D:\CATKINAS\Examples/result_map/par1/data105.mat

Run the sample 106 now @ T/K: 550 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.170. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.594
Elapsed time: 00:00:00.272. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.1865426750e-02
Q_N      =   3.5820303060e-02
Q_NH     =   7.5404466499e-02
Q_NH2    =   7.7062346879e-01
Q_v      =   8.6286334899e-02
P_H2     =   7.4999364105e-02
P_N2     =   2.4999788035e-02
P_NH3    =   4.2393000370e-07
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5805266032240217e+00     7.5805263251129009e+00     2.7811112126493505e-07     9.9999996331242724e-01    (1):H2+2#<->2H#         0.974   -0.028    2.155   1.36e+04   7.47e+03   1.82e+00 
2    :    3.6522764367021553e-07     2.7252393658190384e-07     9.2703707088311672e-08     7.4617554641614414e-01    (2):N2+2#<->2N#         1.721   -0.105    2.155   1.96e-03   2.12e-04   9.24e+00 
3    :    1.0629624549362668e-03     1.0627770475220902e-03     1.8540741417662334e-07     9.9982557482315992e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.155   9.31e-01   1.63e-01   5.70e+00 
4    :    7.0719166686075165e-05     7.0533759271898538e-05     1.8540741417662334e-07     9.9737825793395374e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.155   2.94e-02   1.06e-03   2.77e+01 
5    :    1.8610071222389063e-07     6.9329804726727637e-10     1.8540741417662334e-07     3.7253916923928594e-03    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.155   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7811112126493505e-07	   -9.2703707088311672e-08	    1.8540741417662334e-07	
Eapp : 	                     2.155	                     2.155	                     2.155	

Elapsed time: 00:00:02.410. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.76e-10	8.76e-10	8.76e-10	8.76e-10	8.76e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e-04	-1.00e-04	-1.00e-04	-1.00e-04	-1.00e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.11e-03	-1.11e-03	-1.11e-03	-1.11e-03	-1.11e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.11e+00	1.11e+00	1.11e+00	1.11e+00	1.11e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.11	   1.11	   1.11	   1.11	   1.11		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.76e-10	 8.76e-10	 8.76e-10		(1):H2+2#<->2H#     
  -1.10e-01	-1.10e-01	-1.10e-01		(2):N2+2#<->2N#     
  -1.00e-04	-1.00e-04	-1.00e-04		(3):N#+H#<->NH#+#   
  -1.11e-03	-1.11e-03	-1.11e-03		(4):NH#+H#<->NH2#+# 
   1.11e+00	 1.11e+00	 1.11e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		(2):N2+2#<->2N#     
   1.11	   1.11	   1.11		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.129. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.35e-02	-6.35e-02	-6.35e-02	-6.35e-02	-6.35e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.13e-02	-7.13e-02	-7.13e-02	-7.13e-02	-7.13e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e-01	-1.50e-01	-1.50e-01	-1.50e-01	-1.50e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.53e+00	-1.53e+00	-1.53e+00	-1.53e+00	-1.53e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.72e-01	-1.72e-01	-1.72e-01	-1.72e-01	-1.72e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_NH 
  -1.53	  -1.53	  -1.53	  -1.53	  -1.53		Q_NH2
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.35e-02	-6.35e-02	-6.35e-02		Q_H  
  -7.13e-02	-7.13e-02	-7.13e-02		Q_N  
  -1.50e-01	-1.50e-01	-1.50e-01		Q_NH 
  -1.53e+00	-1.53e+00	-1.53e+00		Q_NH2
  -1.72e-01	-1.72e-01	-1.72e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.07	  -0.07	  -0.07		Q_N  
  -0.15	  -0.15	  -0.15		Q_NH 
  -1.53	  -1.53	  -1.53		Q_NH2
  -0.17	  -0.17	  -0.17		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.39e-02	-2.39e-02	-2.39e-02	-2.39e-02	-2.39e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.33e-01	4.33e-01	4.33e-01	4.33e-01	4.33e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.105. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		P_H2 
   0.43	   0.43	   0.43	   0.43	   0.43		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.39e-02	-2.39e-02	-2.39e-02		P_H2 
   4.33e-01	 4.33e-01	 4.33e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		P_H2
   0.43	   0.43	   0.43		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.29e-01	-8.29e-01	-8.29e-01	-8.29e-01	-8.29e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.83	  -0.83	  -0.83	  -0.83	  -0.83		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.29e-01	-8.29e-01	-8.29e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.83	  -0.83	  -0.83		E1

    
Progress : [=================================================================================>>                 ]
Ratio    :   258/  315; Percent :  81.90%; Used Time :      00:07:19; Left Time :      00:01:38

D:\CATKINAS\Examples/result_map/par1/data106.mat

Run the sample 107 now @ T/K: 550 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.173. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.624
Elapsed time: 00:00:00.262. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.3749652153e-02
Q_N      =   2.4527318796e-02
Q_NH     =   6.4994150888e-02
Q_NH2    =   8.3564561404e-01
Q_v      =   5.1083264123e-02
P_H2     =   1.1886647426e-01
P_N2     =   3.9622158087e-02
P_NH3    =   3.4345014651e-07
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.2108949948731400e+00     4.2108947695592800e+00     2.2531385962094865e-07     9.9999994649264357e-01    (1):H2+2#<->2H#         0.974   -0.028    2.191   1.36e+04   7.47e+03   1.82e+00 
2    :    2.0287973873294402e-07     1.2777511885929446e-07     7.5104619873649546e-08     6.2980719345014657e-01    (2):N2+2#<->2N#         1.721   -0.105    2.191   1.96e-03   2.12e-04   9.24e+00 
3    :    5.4247066644209452e-04     5.4232045720234716e-04     1.5020923974729909e-07     9.9972310163656875e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.191   9.31e-01   1.63e-01   5.70e+00 
4    :    4.5430953456138712e-05     4.5280744216391414e-05     1.5020923974729909e-07     9.9669368066658959e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.191   2.94e-02   1.06e-03   2.77e+01 
5    :    1.5040610214195674e-07     1.9686239465764372e-10     1.5020923974729909e-07     1.3088723918384673e-03    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.191   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.2531385962094865e-07	   -7.5104619873649546e-08	    1.5020923974729909e-07	
Eapp : 	                     2.191	                     2.191	                     2.191	

Elapsed time: 00:00:02.536. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.73e-09	1.73e-09	1.73e-09	1.73e-09	1.73e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.92e-01	-1.92e-01	-1.92e-01	-1.92e-01	-1.92e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.68e-04	-1.68e-04	-1.68e-04	-1.68e-04	-1.68e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.57e-03	-1.57e-03	-1.57e-03	-1.57e-03	-1.57e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.19e+00	1.19e+00	1.19e+00	1.19e+00	1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.19	   1.19	   1.19	   1.19	   1.19		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.73e-09	 1.73e-09	 1.73e-09		(1):H2+2#<->2H#     
  -1.92e-01	-1.92e-01	-1.92e-01		(2):N2+2#<->2N#     
  -1.68e-04	-1.68e-04	-1.68e-04		(3):N#+H#<->NH#+#   
  -1.57e-03	-1.57e-03	-1.57e-03		(4):NH#+H#<->NH2#+# 
   1.19e+00	 1.19e+00	 1.19e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		(2):N2+2#<->2N#     
   1.19	   1.19	   1.19		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.74e-02	-4.74e-02	-4.74e-02	-4.74e-02	-4.74e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.90e-02	-4.90e-02	-4.90e-02	-4.90e-02	-4.90e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e-01	-1.30e-01	-1.30e-01	-1.30e-01	-1.30e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.02e-01	-1.02e-01	-1.02e-01	-1.02e-01	-1.02e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		Q_NH2
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.74e-02	-4.74e-02	-4.74e-02		Q_H  
  -4.90e-02	-4.90e-02	-4.90e-02		Q_N  
  -1.30e-01	-1.30e-01	-1.30e-01		Q_NH 
  -1.67e+00	-1.67e+00	-1.67e+00		Q_NH2
  -1.02e-01	-1.02e-01	-1.02e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -1.67	  -1.67	  -1.67		Q_NH2
  -0.10	  -0.10	  -0.10		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.24e-02	-3.24e-02	-3.24e-02	-3.24e-02	-3.24e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.20e-01	5.20e-01	5.20e-01	5.20e-01	5.20e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		P_H2 
   0.52	   0.52	   0.52	   0.52	   0.52		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.24e-02	-3.24e-02	-3.24e-02		P_H2 
   5.20e-01	 5.20e-01	 5.20e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		P_H2
   0.52	   0.52	   0.52		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.56e-01	-9.56e-01	-9.56e-01	-9.56e-01	-9.56e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.56e-01	-9.56e-01	-9.56e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		E1

    
Progress : [========================================================================================>>          ]
Ratio    :   280/  315; Percent :  88.88%; Used Time :      00:07:55; Left Time :      00:01:00

D:\CATKINAS\Examples/result_map/par1/data107.mat

Run the sample 108 now @ T/K: 550 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.161. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.576

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0646e+00; Elapsed time: 00:00:00.637;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6177e+00; Elapsed time: 00:00:00.548;
  try time: 03, ydiff: 2.9633e+00, norm(slop): 6.8068e+00; Elapsed time: 00:00:00.632;
  try time: 04, ydiff: 3.6926e+00, norm(slop): 4.0350e+00; Elapsed time: 00:00:00.673;
  try time: 05, ydiff: 1.9914e+00, norm(slop): 5.0694e+00; Elapsed time: 00:00:00.318;
  try time: 06, ydiff: 1.9925e+00, norm(slop): 4.9838e+00; Elapsed time: 00:00:00.456;
  try time: 07, ydiff: 1.8227e+00, norm(slop): 3.1340e+00; Elapsed time: 00:00:00.593;
  try time: 08, ydiff: 9.1914e+01, norm(slop): 3.2644e+00; Elapsed time: 00:00:00.905;
  try time: 09, ydiff: 1.0525e+01, norm(slop): 2.4758e-01; Elapsed time: 00:00:01.149;
  try time: 10, ydiff: 9.7310e-04, norm(slop): 1.3164e-06; Elapsed time: 00:00:00.341;
  try time: 11, ydiff: 3.3307e-16, norm(slop): 1.1088e-16; Elapsed time: 00:00:00.235;
Elapsed time: 00:00:00.203. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.8007539723e-02
Q_N      =   1.6322285301e-02
Q_NH     =   5.4442153834e-02
Q_NH2    =   8.8046171859e-01
Q_v      =   3.0766302556e-02
P_H2     =   1.8839107045e-01
P_N2     =   6.2797023484e-02
P_NH3    =   2.7460697749e-07
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.4208544416621618e+00     2.4208542615115385e+00     1.8015062333465157e-07     9.9999992558386819e-01    (1):H2+2#<->2H#         0.974   -0.028    2.209   1.36e+04   7.47e+03   1.82e+00 
2    :    1.1663608739540725e-07     5.6585879617190060e-08     6.0050207778217180e-08     4.8514898673991552e-01    (2):N2+2#<->2N#         1.721   -0.105    2.209   1.96e-03   2.12e-04   9.24e+00 
3    :    2.7371857872916089e-04     2.7359847831360444e-04     1.2010041555643436e-07     9.9956122665800018e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.209   9.31e-01   1.63e-01   5.70e+00 
4    :    2.8854264184572617e-05     2.8734163769016180e-05     1.2010041555643436e-07     9.9583768919601667e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.209   2.94e-02   1.06e-03   2.77e+01 
5    :    1.2015751132964713e-07     5.7095773212758942e-11     1.2010041555643436e-07     4.7517439884485507e-04    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.209   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8015062333465157e-07	   -6.0050207778217180e-08	    1.2010041555643436e-07	
Eapp : 	                     2.209	                     2.209	                     2.209	

Elapsed time: 00:00:08.657. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.02e-08	1.02e-08	1.02e-08	1.02e-08	1.02e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.12e-01	-3.12e-01	-3.12e-01	-3.12e-01	-3.12e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.44e-04	-2.44e-04	-2.44e-04	-2.44e-04	-2.44e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.86e-03	-1.86e-03	-1.86e-03	-1.86e-03	-1.86e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.31e+00	1.31e+00	1.31e+00	1.31e+00	1.31e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.31	   1.31	   1.31	   1.31	   1.31		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.02e-08	 1.02e-08	 1.02e-08		(1):H2+2#<->2H#     
  -3.12e-01	-3.12e-01	-3.12e-01		(2):N2+2#<->2N#     
  -2.44e-04	-2.44e-04	-2.44e-04		(3):N#+H#<->NH#+#   
  -1.86e-03	-1.86e-03	-1.86e-03		(4):NH#+H#<->NH2#+# 
   1.31e+00	 1.31e+00	 1.31e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.31	  -0.31	  -0.31		(2):N2+2#<->2N#     
   1.31	   1.31	   1.31		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.60e-02	-3.60e-02	-3.60e-02	-3.60e-02	-3.60e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.26e-02	-3.26e-02	-3.26e-02	-3.26e-02	-3.26e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.09e-01	-1.09e-01	-1.09e-01	-1.09e-01	-1.09e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.15e-02	-6.15e-02	-6.15e-02	-6.15e-02	-6.15e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -1.76	  -1.76	  -1.76	  -1.76	  -1.76		Q_NH2
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.60e-02	-3.60e-02	-3.60e-02		Q_H  
  -3.26e-02	-3.26e-02	-3.26e-02		Q_N  
  -1.09e-01	-1.09e-01	-1.09e-01		Q_NH 
  -1.76e+00	-1.76e+00	-1.76e+00		Q_NH2
  -6.15e-02	-6.15e-02	-6.15e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -1.76	  -1.76	  -1.76		Q_NH2
  -0.06	  -0.06	  -0.06		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.38e-01	-1.38e-01	-1.38e-01	-1.38e-01	-1.38e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.07e-01	6.07e-01	6.07e-01	6.07e-01	6.07e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		P_H2 
   0.61	   0.61	   0.61	   0.61	   0.61		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e-01	-1.38e-01	-1.38e-01		P_H2 
   6.07e-01	 6.07e-01	 6.07e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		P_H2
   0.61	   0.61	   0.61		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.10	  -1.10	  -1.10	  -1.10	  -1.10		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.10e+00	-1.10e+00	-1.10e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.10	  -1.10	  -1.10		E1

    
Progress : [=>>                                                                                                 ]
Ratio    :     5/  315; Percent :   1.58%; Used Time :      00:00:20; Left Time :      00:21:40

D:\CATKINAS\Examples/result_map/par1/data108.mat

Run the sample 109 now @ T/K: 550 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.158. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.549
Elapsed time: 00:00:00.289. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.4295281872e-02
Q_N      =   1.0668333985e-02
Q_NH     =   4.4785761036e-02
Q_NH2    =   9.1085010070e-01
Q_v      =   1.9400522403e-02
P_H2     =   2.9858003953e-01
P_N2     =   9.9526679845e-02
P_NH3    =   2.2558523409e-07
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5256164771663425e+00     1.5256163291754907e+00     1.4799085189893617e-07     9.9999990299603203e-01    (1):H2+2#<->2H#         0.974   -0.028    2.215   1.36e+04   7.47e+03   1.82e+00 
2    :    7.3503773585194024e-08     2.4173489618881974e-08     4.9330283966312061e-08     3.2887413039908570e-01    (2):N2+2#<->2N#         1.721   -0.105    2.215   1.96e-03   2.12e-04   9.24e+00 
3    :    1.4202286080982701e-04     1.4192420024189439e-04     9.8660567932624121e-08     9.9930531910588161e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.215   9.31e-01   1.63e-01   5.70e+00 
4    :    1.8843128317319947e-05     1.8744467749387324e-05     9.8660567932624121e-08     9.9476410889576450e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.215   2.94e-02   1.06e-03   2.77e+01 
5    :    9.8679217952348960e-08     1.8650019724845685e-11     9.8660567932624121e-08     1.8899642814205884e-04    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.215   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4799085189893617e-07	   -4.9330283966312061e-08	    9.8660567932624121e-08	
Eapp : 	                     2.215	                     2.215	                     2.215	

Elapsed time: 00:00:02.232. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.17e-08	3.17e-08	3.17e-08	3.17e-08	3.17e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.71e-01	-4.71e-01	-4.71e-01	-4.71e-01	-4.71e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.06e-04	-3.06e-04	-3.06e-04	-3.06e-04	-3.06e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.83e-03	-1.83e-03	-1.83e-03	-1.83e-03	-1.83e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.47e+00	1.47e+00	1.47e+00	1.47e+00	1.47e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.47	   1.47	   1.47	   1.47	   1.47		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.17e-08	 3.17e-08	 3.17e-08		(1):H2+2#<->2H#     
  -4.71e-01	-4.71e-01	-4.71e-01		(2):N2+2#<->2N#     
  -3.06e-04	-3.06e-04	-3.06e-04		(3):N#+H#<->NH#+#   
  -1.83e-03	-1.83e-03	-1.83e-03		(4):NH#+H#<->NH2#+# 
   1.47e+00	 1.47e+00	 1.47e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		(2):N2+2#<->2N#     
   1.47	   1.47	   1.47		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.86e-02	-2.86e-02	-2.86e-02	-2.86e-02	-2.86e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.13e-02	-2.13e-02	-2.13e-02	-2.13e-02	-2.13e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.95e-02	-8.95e-02	-8.95e-02	-8.95e-02	-8.95e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.82e+00	-1.82e+00	-1.82e+00	-1.82e+00	-1.82e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.88e-02	-3.88e-02	-3.88e-02	-3.88e-02	-3.88e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -1.82	  -1.82	  -1.82	  -1.82	  -1.82		Q_NH2
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.86e-02	-2.86e-02	-2.86e-02		Q_H  
  -2.13e-02	-2.13e-02	-2.13e-02		Q_N  
  -8.95e-02	-8.95e-02	-8.95e-02		Q_NH 
  -1.82e+00	-1.82e+00	-1.82e+00		Q_NH2
  -3.88e-02	-3.88e-02	-3.88e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -1.82	  -1.82	  -1.82		Q_NH2
  -0.04	  -0.04	  -0.04		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.27e-01	-3.27e-01	-3.27e-01	-3.27e-01	-3.27e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.01e-01	7.01e-01	7.01e-01	7.01e-01	7.01e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		P_H2 
   0.70	   0.70	   0.70	   0.70	   0.70		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.27e-01	-3.27e-01	-3.27e-01		P_H2 
   7.01e-01	 7.01e-01	 7.01e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.33	  -0.33	  -0.33		P_H2
   0.70	   0.70	   0.70		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.26e+00	-1.26e+00	-1.26e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.26	  -1.26	  -1.26		E1

    
Progress : [=============================================>>                                                     ]
Ratio    :   143/  315; Percent :  45.39%; Used Time :      00:04:13; Left Time :      00:05:11

D:\CATKINAS\Examples/result_map/par1/data109.mat

Run the sample 110 now @ T/K: 550 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.588
Elapsed time: 00:00:00.278. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.2127533513e-02
Q_N      =   6.8957987929e-03
Q_NH     =   3.6429416667e-02
Q_NH2    =   9.3147371471e-01
Q_v      =   1.3073536318e-02
P_H2     =   4.7321771476e-01
P_N2     =   1.5773923825e-01
P_NH3    =   1.9573069214e-07
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0980064715202140e+00     1.0980063431148599e+00     1.2840535414464928e-07     9.9999988305592225e-01    (1):H2+2#<->2H#         0.974   -0.028    2.213   1.36e+04   7.47e+03   1.82e+00 
2    :    5.2901643555662654e-08     1.0099858840779557e-08     4.2801784714883094e-08     1.9091767593482367e-01    (2):N2+2#<->2N#         1.721   -0.105    2.213   1.96e-03   2.12e-04   9.24e+00 
3    :    7.7880009269799426e-05     7.7794405700369669e-05     8.5603569429766189e-08     9.9890082743656061e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.213   9.31e-01   1.63e-01   5.70e+00 
4    :    1.3003043769426704e-05     1.2917440199996937e-05     8.5603569429766189e-08     9.9341665144348423e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.213   2.94e-02   1.06e-03   2.77e+01 
5    :    8.5610917729535146e-08     7.3482997689479548e-12     8.5603569429766189e-08     8.5833675935620128e-05    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.213   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2840535414464928e-07	   -4.2801784714883094e-08	    8.5603569429766189e-08	
Eapp : 	                     2.213	                     2.213	                     2.213	

Elapsed time: 00:00:02.382. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.52e-08	6.52e-08	6.52e-08	6.52e-08	6.52e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.45e-01	-6.45e-01	-6.45e-01	-6.45e-01	-6.45e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.19e-04	-3.19e-04	-3.19e-04	-3.19e-04	-3.19e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.43e-03	-1.43e-03	-1.43e-03	-1.43e-03	-1.43e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.65e+00	1.65e+00	1.65e+00	1.65e+00	1.65e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.64	  -0.64	  -0.64	  -0.64	  -0.64		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.65	   1.65	   1.65	   1.65	   1.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.52e-08	 6.52e-08	 6.52e-08		(1):H2+2#<->2H#     
  -6.45e-01	-6.45e-01	-6.45e-01		(2):N2+2#<->2N#     
  -3.19e-04	-3.19e-04	-3.19e-04		(3):N#+H#<->NH#+#   
  -1.43e-03	-1.43e-03	-1.43e-03		(4):NH#+H#<->NH2#+# 
   1.65e+00	 1.65e+00	 1.65e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.64	  -0.64	  -0.64		(2):N2+2#<->2N#     
   1.65	   1.65	   1.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.43e-02	-2.43e-02	-2.43e-02	-2.43e-02	-2.43e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.38e-02	-1.38e-02	-1.38e-02	-1.38e-02	-1.38e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.28e-02	-7.28e-02	-7.28e-02	-7.28e-02	-7.28e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.61e-02	-2.61e-02	-2.61e-02	-2.61e-02	-2.61e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH 
  -1.86	  -1.86	  -1.86	  -1.86	  -1.86		Q_NH2
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.43e-02	-2.43e-02	-2.43e-02		Q_H  
  -1.38e-02	-1.38e-02	-1.38e-02		Q_N  
  -7.28e-02	-7.28e-02	-7.28e-02		Q_NH 
  -1.86e+00	-1.86e+00	-1.86e+00		Q_NH2
  -2.61e-02	-2.61e-02	-2.61e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07		Q_NH 
  -1.86	  -1.86	  -1.86		Q_NH2
  -0.03	  -0.03	  -0.03		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.57e-01	-5.57e-01	-5.57e-01	-5.57e-01	-5.57e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.97e-01	7.97e-01	7.97e-01	7.97e-01	7.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.56	  -0.56	  -0.56	  -0.56	  -0.56		P_H2 
   0.80	   0.80	   0.80	   0.80	   0.80		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.57e-01	-5.57e-01	-5.57e-01		P_H2 
   7.97e-01	 7.97e-01	 7.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.56	  -0.56	  -0.56		P_H2
   0.80	   0.80	   0.80		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e+00	-1.44e+00	-1.44e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.44	  -1.44	  -1.44		E1

    
Progress : [==============================================================================>>                    ]
Ratio    :   248/  315; Percent :  78.73%; Used Time :      00:07:04; Left Time :      00:01:57

D:\CATKINAS\Examples/result_map/par1/data110.mat

Run the sample 111 now @ T/K: 550 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.155. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.600
Elapsed time: 00:00:00.251. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1013576499e-02
Q_N      =   4.4277638179e-03
Q_NH     =   2.9428916616e-02
Q_NH2    =   9.4569893484e-01
Q_v      =   9.4308082263e-03
P_H2     =   7.4999972929e-01
P_N2     =   2.4999990976e-01
P_NH3    =   1.8047414650e-07
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.0555886069607383e-01     9.0555874229948286e-01     1.1839659095553621e-07     9.9999986925577555e-01    (1):H2+2#<->2H#         0.974   -0.028    2.209   1.36e+04   7.47e+03   1.82e+00 
2    :    4.3629571691767334e-08     4.1640413732552698e-09     3.9465530318512069e-08     9.5440803376967406e-02    (2):N2+2#<->2N#         1.721   -0.105    2.209   1.96e-03   2.12e-04   9.24e+00 
3    :    4.5413162845529793e-05     4.5334231784892769e-05     7.8931060637024138e-08     9.9826193430073340e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.209   9.31e-01   1.63e-01   5.70e+00 
4    :    9.5394419841809266e-06     9.4605109235439030e-06     7.8931060637024138e-08     9.9172581994125930e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.209   2.94e-02   1.06e-03   2.77e+01 
5    :    7.8934586412084261e-08     3.5257750601210026e-12     7.8931060637024138e-08     4.4667049266774075e-05    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.209   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1839659095553621e-07	   -3.9465530318512069e-08	    7.8931060637024138e-08	
Eapp : 	                     2.209	                     2.209	                     2.209	

Elapsed time: 00:00:02.414. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.89e-08	9.89e-08	9.89e-08	9.89e-08	9.89e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.92e-01	-7.92e-01	-7.92e-01	-7.92e-01	-7.92e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.75e-04	-2.75e-04	-2.75e-04	-2.75e-04	-2.75e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.20e-04	-8.20e-04	-8.20e-04	-8.20e-04	-8.20e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.79e+00	1.79e+00	1.79e+00	1.79e+00	1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.79	  -0.79	  -0.79	  -0.79	  -0.79		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.79	   1.79	   1.79	   1.79	   1.79		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.89e-08	 9.89e-08	 9.89e-08		(1):H2+2#<->2H#     
  -7.92e-01	-7.92e-01	-7.92e-01		(2):N2+2#<->2N#     
  -2.75e-04	-2.75e-04	-2.75e-04		(3):N#+H#<->NH#+#   
  -8.20e-04	-8.20e-04	-8.20e-04		(4):NH#+H#<->NH2#+# 
   1.79e+00	 1.79e+00	 1.79e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.79	  -0.79	  -0.79		(2):N2+2#<->2N#     
   1.79	   1.79	   1.79		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.20e-02	-2.20e-02	-2.20e-02	-2.20e-02	-2.20e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.85e-03	-8.85e-03	-8.85e-03	-8.85e-03	-8.85e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.89e-02	-5.89e-02	-5.89e-02	-5.89e-02	-5.89e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.89e-02	-1.89e-02	-1.89e-02	-1.89e-02	-1.89e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH 
  -1.89	  -1.89	  -1.89	  -1.89	  -1.89		Q_NH2
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.20e-02	-2.20e-02	-2.20e-02		Q_H  
  -8.85e-03	-8.85e-03	-8.85e-03		Q_N  
  -5.89e-02	-5.89e-02	-5.89e-02		Q_NH 
  -1.89e+00	-1.89e+00	-1.89e+00		Q_NH2
  -1.89e-02	-1.89e-02	-1.89e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.06	  -0.06	  -0.06		Q_NH 
  -1.89	  -1.89	  -1.89		Q_NH2
  -0.02	  -0.02	  -0.02		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.57e-01	-7.57e-01	-7.57e-01	-7.57e-01	-7.57e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.75e-01	8.75e-01	8.75e-01	8.75e-01	8.75e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.76	  -0.76	  -0.76	  -0.76	  -0.76		P_H2 
   0.88	   0.88	   0.88	   0.88	   0.88		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.57e-01	-7.57e-01	-7.57e-01		P_H2 
   8.75e-01	 8.75e-01	 8.75e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.76	  -0.76	  -0.76		P_H2
   0.88	   0.88	   0.88		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e+00	-1.58e+00	-1.58e+00	-1.58e+00	-1.58e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.58	  -1.58	  -1.58	  -1.58	  -1.58		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.58e+00	-1.58e+00	-1.58e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.58	  -1.58	  -1.58		E1

    
Progress : [======================================================================================>>            ]
Ratio    :   273/  315; Percent :  86.66%; Used Time :      00:07:45; Left Time :      00:01:13

D:\CATKINAS\Examples/result_map/par1/data111.mat

Run the sample 112 now @ T/K: 550 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.153. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.594
Elapsed time: 00:00:00.266. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0519571369e-02
Q_N      =   2.8325264512e-03
Q_NH     =   2.3676913685e-02
Q_NH2    =   9.5581584156e-01
Q_v      =   7.1551469298e-03
P_H2     =   1.1886696330e+00
P_N2     =   3.9622321101e-01
P_NH3    =   1.7422650512e-07
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.2614452889928003e-01     8.2614441460133403e-01     1.1429794604930812e-07     9.9999986164897059e-01    (1):H2+2#<->2H#         0.974   -0.028    2.207   1.36e+04   7.47e+03   1.82e+00 
2    :    3.9803411479698162e-08     1.7040961299287902e-09     3.8099315349769372e-08     4.2812815951667083e-02    (2):N2+2#<->2N#         1.721   -0.105    2.207   1.96e-03   2.12e-04   9.24e+00 
3    :    2.7748591826936656e-05     2.7672393196237117e-05     7.6198630699538744e-08     9.9725396405068856e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.207   9.31e-01   1.63e-01   5.70e+00 
4    :    7.3306664499309558e-06     7.2544678192314170e-06     7.6198630699538744e-08     9.8960549750558402e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.207   2.94e-02   1.06e-03   2.77e+01 
5    :    7.6200589964244850e-08     1.9592647061049606e-12     7.6198630699538744e-08     2.5711936180865460e-05    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.207   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1429794604930812e-07	   -3.8099315349769372e-08	    7.6198630699538744e-08	
Eapp : 	                     2.207	                     2.207	                     2.207	

Elapsed time: 00:00:02.382. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.22e-07	1.22e-07	1.22e-07	1.22e-07	1.22e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.85e-01	-8.85e-01	-8.85e-01	-8.85e-01	-8.85e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.02e-04	-2.02e-04	-2.02e-04	-2.02e-04	-2.02e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.70e-04	-2.70e-04	-2.70e-04	-2.70e-04	-2.70e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.89e+00	1.89e+00	1.89e+00	1.89e+00	1.89e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.89	  -0.89	  -0.89	  -0.89	  -0.89		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.89	   1.89	   1.89	   1.89	   1.89		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.22e-07	 1.22e-07	 1.22e-07		(1):H2+2#<->2H#     
  -8.85e-01	-8.85e-01	-8.85e-01		(2):N2+2#<->2N#     
  -2.02e-04	-2.02e-04	-2.02e-04		(3):N#+H#<->NH#+#   
  -2.70e-04	-2.70e-04	-2.70e-04		(4):NH#+H#<->NH2#+# 
   1.89e+00	 1.89e+00	 1.89e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.89	  -0.89	  -0.89		(2):N2+2#<->2N#     
   1.89	   1.89	   1.89		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.10e-02	-2.10e-02	-2.10e-02	-2.10e-02	-2.10e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.66e-03	-5.66e-03	-5.66e-03	-5.66e-03	-5.66e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.74e-02	-4.74e-02	-4.74e-02	-4.74e-02	-4.74e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.43e-02	-1.43e-02	-1.43e-02	-1.43e-02	-1.43e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -1.91	  -1.91	  -1.91	  -1.91	  -1.91		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.10e-02	-2.10e-02	-2.10e-02		Q_H  
  -5.66e-03	-5.66e-03	-5.66e-03		Q_N  
  -4.74e-02	-4.74e-02	-4.74e-02		Q_NH 
  -1.91e+00	-1.91e+00	-1.91e+00		Q_NH2
  -1.43e-02	-1.43e-02	-1.43e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.05	  -0.05	  -0.05		Q_NH 
  -1.91	  -1.91	  -1.91		Q_NH2
  -0.01	  -0.01	  -0.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.83e-01	-8.83e-01	-8.83e-01	-8.83e-01	-8.83e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.25e-01	9.25e-01	9.25e-01	9.25e-01	9.25e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.88	  -0.88	  -0.88	  -0.88	  -0.88		P_H2 
   0.92	   0.92	   0.92	   0.92	   0.92		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.83e-01	-8.83e-01	-8.83e-01		P_H2 
   9.25e-01	 9.25e-01	 9.25e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.88	  -0.88	  -0.88		P_H2
   0.92	   0.92	   0.92		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.67e+00	-1.67e+00	-1.67e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.67	  -1.67	  -1.67		E1

    
Progress : [===============================================>>                                                   ]
Ratio    :   150/  315; Percent :  47.61%; Used Time :      00:04:23; Left Time :      00:04:55

D:\CATKINAS\Examples/result_map/par1/data112.mat

Run the sample 113 now @ T/K: 550 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.184. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.609
Elapsed time: 00:00:00.246. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0334758389e-02
Q_N      =   1.8088645215e-03
Q_NH     =   1.9004884910e-02
Q_NH2    =   9.6326780830e-01
Q_v      =   5.5836838797e-03
P_H2     =   1.8839145649e+00
P_N2     =   6.2797152162e-01
P_NH3    =   1.7250182632e-07
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9737129954108410e-01     7.9737118637458038e-01     1.1316650371000837e-07     9.9999985807552416e-01    (1):H2+2#<->2H#         0.974   -0.028    2.206   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8417125366698155e-08     6.9495746336203269e-10     3.7722167903336123e-08     1.8089783051921316e-02    (2):N2+2#<->2N#         1.721   -0.105    2.206   1.96e-03   2.12e-04   9.24e+00 
3    :    1.7409059063912787e-05     1.7333614728106114e-05     7.5444335806672246e-08     9.9566637487243292e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.206   9.31e-01   1.63e-01   5.70e+00 
4    :    5.7807727341125929e-06     5.7053283983059213e-06     7.5444335806672246e-08     9.8694909153555344e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.206   2.94e-02   1.06e-03   2.77e+01 
5    :    7.5445517152686524e-08     1.1813460142788011e-12     7.5444335806672246e-08     1.5658266506252384e-05    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.206   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1316650371000837e-07	   -3.7722167903336123e-08	    7.5444335806672246e-08	
Eapp : 	                     2.206	                     2.206	                     2.206	

Elapsed time: 00:00:02.298. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.34e-07	1.34e-07	1.34e-07	1.34e-07	1.34e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.34e-01	-9.34e-01	-9.34e-01	-9.34e-01	-9.34e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.33e-04	-1.33e-04	-1.33e-04	-1.33e-04	-1.33e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.60e-05	9.60e-05	9.60e-05	9.60e-05	9.60e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.93e+00	1.93e+00	1.93e+00	1.93e+00	1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.93	  -0.93	  -0.93	  -0.93	  -0.93		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.93	   1.93	   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.34e-07	 1.34e-07	 1.34e-07		(1):H2+2#<->2H#     
  -9.34e-01	-9.34e-01	-9.34e-01		(2):N2+2#<->2N#     
  -1.33e-04	-1.33e-04	-1.33e-04		(3):N#+H#<->NH#+#   
   9.60e-05	 9.60e-05	 9.60e-05		(4):NH#+H#<->NH2#+# 
   1.93e+00	 1.93e+00	 1.93e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.93	  -0.93	  -0.93		(2):N2+2#<->2N#     
   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.127. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.62e-03	-3.62e-03	-3.62e-03	-3.62e-03	-3.62e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.80e-02	-3.80e-02	-3.80e-02	-3.80e-02	-3.80e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.12e-02	-1.12e-02	-1.12e-02	-1.12e-02	-1.12e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-02	-2.07e-02	-2.07e-02		Q_H  
  -3.62e-03	-3.62e-03	-3.62e-03		Q_N  
  -3.80e-02	-3.80e-02	-3.80e-02		Q_NH 
  -1.93e+00	-1.93e+00	-1.93e+00		Q_NH2
  -1.12e-02	-1.12e-02	-1.12e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.04	  -0.04	  -0.04		Q_NH 
  -1.93	  -1.93	  -1.93		Q_NH2
  -0.01	  -0.01	  -0.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.45e-01	-9.45e-01	-9.45e-01	-9.45e-01	-9.45e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.51e-01	9.51e-01	9.51e-01	9.51e-01	9.51e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		P_H2 
   0.95	   0.95	   0.95	   0.95	   0.95		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.45e-01	-9.45e-01	-9.45e-01		P_H2 
   9.51e-01	 9.51e-01	 9.51e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		P_H2
   0.95	   0.95	   0.95		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.72e+00	-1.72e+00	-1.72e+00	-1.72e+00	-1.72e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.72	  -1.72	  -1.72	  -1.72	  -1.72		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.72e+00	-1.72e+00	-1.72e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.72	  -1.72	  -1.72		E1

    
Progress : [====================================================================================>>              ]
Ratio    :   265/  315; Percent :  84.12%; Used Time :      00:07:32; Left Time :      00:01:27

D:\CATKINAS\Examples/result_map/par1/data113.mat

Run the sample 114 now @ T/K: 550 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.580
Elapsed time: 00:00:00.251. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0283895260e-02
Q_N      =   1.1547762939e-03
Q_NH     =   1.5235884091e-02
Q_NH2    =   9.6891199519e-01
Q_v      =   4.4134491678e-03
P_H2     =   2.9858035201e+00
P_N2     =   9.9526784005e-01
P_NH3    =   1.7265964825e-07
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.8954199390792879e-01     7.8954188063788899e-01     1.1327003975299144e-07     9.9999985653702950e-01    (1):H2+2#<->2H#         0.974   -0.028    2.207   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8039911619205314e-08     2.8323170154150539e-10     3.7756679917663814e-08     7.4456456254885037e-03    (2):N2+2#<->2N#         1.721   -0.105    2.207   1.96e-03   2.12e-04   9.24e+00 
3    :    1.1059218398793605e-05     1.0983705038958276e-05     7.5513359835327628e-08     9.9317190807593014e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.207   9.31e-01   1.63e-01   5.70e+00 
4    :    4.6115362706007432e-06     4.5360229107654151e-06     7.5513359835327628e-08     9.8362511852791079e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.207   2.94e-02   1.06e-03   2.77e+01 
5    :    7.5514098570687491e-08     7.3873535986666334e-13     7.5513359835327628e-08     9.7827475113822020e-06    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.207   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1327003975299144e-07	   -3.7756679917663814e-08	    7.5513359835327628e-08	
Eapp : 	                     2.207	                     2.207	                     2.207	

Elapsed time: 00:00:02.386. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.39e-07	1.39e-07	1.39e-07	1.39e-07	1.39e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.56e-01	-9.56e-01	-9.56e-01	-9.56e-01	-9.56e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.22e-05	-8.22e-05	-8.22e-05	-8.22e-05	-8.22e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.03e-04	3.03e-04	3.03e-04	3.03e-04	3.03e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.96e+00	1.96e+00	1.96e+00	1.96e+00	1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.96	   1.96	   1.96	   1.96	   1.96		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.39e-07	 1.39e-07	 1.39e-07		(1):H2+2#<->2H#     
  -9.56e-01	-9.56e-01	-9.56e-01		(2):N2+2#<->2N#     
  -8.22e-05	-8.22e-05	-8.22e-05		(3):N#+H#<->NH#+#   
   3.03e-04	 3.03e-04	 3.03e-04		(4):NH#+H#<->NH2#+# 
   1.96e+00	 1.96e+00	 1.96e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		(2):N2+2#<->2N#     
   1.96	   1.96	   1.96		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.06e-02	-2.06e-02	-2.06e-02	-2.06e-02	-2.06e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.31e-03	-2.31e-03	-2.31e-03	-2.31e-03	-2.31e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.05e-02	-3.05e-02	-3.05e-02	-3.05e-02	-3.05e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.83e-03	-8.83e-03	-8.83e-03	-8.83e-03	-8.83e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -1.94	  -1.94	  -1.94	  -1.94	  -1.94		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.06e-02	-2.06e-02	-2.06e-02		Q_H  
  -2.31e-03	-2.31e-03	-2.31e-03		Q_N  
  -3.05e-02	-3.05e-02	-3.05e-02		Q_NH 
  -1.94e+00	-1.94e+00	-1.94e+00		Q_NH2
  -8.83e-03	-8.83e-03	-8.83e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.94	  -1.94	  -1.94		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.71e-01	-9.71e-01	-9.71e-01	-9.71e-01	-9.71e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.63e-01	9.63e-01	9.63e-01	9.63e-01	9.63e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		P_H2 
   0.96	   0.96	   0.96	   0.96	   0.96		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.71e-01	-9.71e-01	-9.71e-01		P_H2 
   9.63e-01	 9.63e-01	 9.63e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.97	  -0.97	  -0.97		P_H2
   0.96	   0.96	   0.96		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.74e+00	-1.74e+00	-1.74e+00	-1.74e+00	-1.74e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.74	  -1.74	  -1.74	  -1.74	  -1.74		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.74e+00	-1.74e+00	-1.74e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.74	  -1.74	  -1.74		E1

    
Progress : [==================================================================================>>                ]
Ratio    :   259/  315; Percent :  82.22%; Used Time :      00:07:20; Left Time :      00:01:37

D:\CATKINAS\Examples/result_map/par1/data114.mat

Run the sample 115 now @ T/K: 550 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.582
Elapsed time: 00:00:00.257. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0284467333e-02
Q_N      =   7.3789182422e-04
Q_NH     =   1.2208189541e-02
Q_NH2    =   9.7326352905e-01
Q_v      =   3.5059222485e-03
P_H2     =   4.7321798234e+00
P_N2     =   1.5773932745e+00
P_NH3    =   1.7344536338e-07
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.8962983810570342e-01     7.8962972432021039e-01     1.1378549304676593e-07     9.9999985590021101e-01    (1):H2+2#<->2H#         0.974   -0.028    2.208   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8044143927993695e-08     1.1564624573838159e-10     3.7928497682255310e-08     3.0397909848429161e-03    (2):N2+2#<->2N#         1.721   -0.105    2.208   1.96e-03   2.12e-04   9.24e+00 
3    :    7.0671357163993083e-06     6.9912787210347975e-06     7.5856995364510621e-08     9.8926623197733643e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.208   9.31e-01   1.63e-01   5.70e+00 
4    :    3.6953313834164683e-06     3.6194743880519575e-06     7.5856995364510621e-08     9.7947220763341170e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.208   2.94e-02   1.06e-03   2.77e+01 
5    :    7.5857463648201797e-08     4.6828369117576851e-13     7.5856995364510621e-08     6.1732052279982758e-06    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.208   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1378549304676593e-07	   -3.7928497682255310e-08	    7.5856995364510621e-08	
Eapp : 	                     2.208	                     2.208	                     2.208	

Elapsed time: 00:00:02.228. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.41e-07	1.41e-07	1.41e-07	1.41e-07	1.41e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.67e-01	-9.67e-01	-9.67e-01	-9.67e-01	-9.67e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.74e-05	-4.74e-05	-4.74e-05	-4.74e-05	-4.74e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.11e-04	4.11e-04	4.11e-04	4.11e-04	4.11e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.97e+00	1.97e+00	1.97e+00	1.97e+00	1.97e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.97	   1.97	   1.97	   1.97	   1.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.41e-07	 1.41e-07	 1.41e-07		(1):H2+2#<->2H#     
  -9.67e-01	-9.67e-01	-9.67e-01		(2):N2+2#<->2N#     
  -4.74e-05	-4.74e-05	-4.74e-05		(3):N#+H#<->NH#+#   
   4.11e-04	 4.11e-04	 4.11e-04		(4):NH#+H#<->NH2#+# 
   1.97e+00	 1.97e+00	 1.97e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.97	  -0.97	  -0.97		(2):N2+2#<->2N#     
   1.97	   1.97	   1.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.06e-02	-2.06e-02	-2.06e-02	-2.06e-02	-2.06e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e-03	-1.48e-03	-1.48e-03	-1.48e-03	-1.48e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.44e-02	-2.44e-02	-2.44e-02	-2.44e-02	-2.44e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.01e-03	-7.01e-03	-7.01e-03	-7.01e-03	-7.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.06e-02	-2.06e-02	-2.06e-02		Q_H  
  -1.48e-03	-1.48e-03	-1.48e-03		Q_N  
  -2.44e-02	-2.44e-02	-2.44e-02		Q_NH 
  -1.95e+00	-1.95e+00	-1.95e+00		Q_NH2
  -7.01e-03	-7.01e-03	-7.01e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.95	  -1.95	  -1.95		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.69e-01	9.69e-01	9.69e-01	9.69e-01	9.69e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.97	   0.97	   0.97	   0.97	   0.97		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.81e-01	-9.81e-01	-9.81e-01		P_H2 
   9.69e-01	 9.69e-01	 9.69e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.97	   0.97	   0.97		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [====================================================>>                                              ]
Ratio    :   165/  315; Percent :  52.38%; Used Time :      00:04:47; Left Time :      00:04:26

D:\CATKINAS\Examples/result_map/par1/data115.mat

Run the sample 116 now @ T/K: 550 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.165. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.551
Elapsed time: 00:00:00.253. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0301741183e-02
Q_N      =   4.7258959690e-04
Q_NH     =   9.7828074489e-03
Q_NH2    =   9.7665333131e-01
Q_v      =   2.7895304581e-03
P_H2     =   7.4999997385e+00
P_N2     =   2.4999999128e+00
P_NH3    =   1.7434218966e-07
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9228459950857888e-01     7.9228448513474015e-01     1.1437383866550718e-07     9.9999985564046212e-01    (1):H2+2#<->2H#         0.974   -0.028    2.209   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8172049587115903e-08     4.7436698613513107e-11     3.8124612888502391e-08     1.2427076650745070e-03    (2):N2+2#<->2N#         1.721   -0.105    2.209   1.96e-03   2.12e-04   9.24e+00 
3    :    4.5338142379045884e-06     4.4575650121275835e-06     7.6249225777004782e-08     9.8318210191773425e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.209   9.31e-01   1.63e-01   5.70e+00 
4    :    2.9661592500526980e-06     2.8899100242756931e-06     7.6249225777004782e-08     9.7429361698106731e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.209   2.94e-02   1.06e-03   2.77e+01 
5    :    7.6249523770297600e-08     2.9799329281637412e-13     7.6249225777004782e-08     3.9081331670225468e-06    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.209   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1437383866550718e-07	   -3.8124612888502391e-08	    7.6249225777004782e-08	
Eapp : 	                     2.209	                     2.209	                     2.209	

Elapsed time: 00:00:02.198. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.71e-01	-9.71e-01	-9.71e-01	-9.71e-01	-9.71e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.48e-05	-2.48e-05	-2.48e-05	-2.48e-05	-2.48e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.66e-04	4.66e-04	4.66e-04	4.66e-04	4.66e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.97e+00	1.97e+00	1.97e+00	1.97e+00	1.97e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.97	   1.97	   1.97	   1.97	   1.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.71e-01	-9.71e-01	-9.71e-01		(2):N2+2#<->2N#     
  -2.48e-05	-2.48e-05	-2.48e-05		(3):N#+H#<->NH#+#   
   4.66e-04	 4.66e-04	 4.66e-04		(4):NH#+H#<->NH2#+# 
   1.97e+00	 1.97e+00	 1.97e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.97	  -0.97	  -0.97		(2):N2+2#<->2N#     
   1.97	   1.97	   1.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.06e-02	-2.06e-02	-2.06e-02	-2.06e-02	-2.06e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.45e-04	-9.45e-04	-9.45e-04	-9.45e-04	-9.45e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.96e-02	-1.96e-02	-1.96e-02	-1.96e-02	-1.96e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.58e-03	-5.58e-03	-5.58e-03	-5.58e-03	-5.58e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.06e-02	-2.06e-02	-2.06e-02		Q_H  
  -9.45e-04	-9.45e-04	-9.45e-04		Q_N  
  -1.96e-02	-1.96e-02	-1.96e-02		Q_NH 
  -1.95e+00	-1.95e+00	-1.95e+00		Q_NH2
  -5.58e-03	-5.58e-03	-5.58e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.95	  -1.95	  -1.95		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.83e-01	-9.83e-01	-9.83e-01	-9.83e-01	-9.83e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.73e-01	9.73e-01	9.73e-01	9.73e-01	9.73e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.97	   0.97	   0.97	   0.97	   0.97		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.83e-01	-9.83e-01	-9.83e-01		P_H2 
   9.73e-01	 9.73e-01	 9.73e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.97	   0.97	   0.97		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [=============================================>>                                                     ]
Ratio    :   142/  315; Percent :  45.07%; Used Time :      00:04:09; Left Time :      00:05:10

D:\CATKINAS\Examples/result_map/par1/data116.mat

Run the sample 117 now @ T/K: 550 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.564
Elapsed time: 00:00:00.253. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0322223833e-02
Q_N      =   3.0389275234e-04
Q_NH     =   7.8437607830e-03
Q_NH2    =   9.7930991423e-01
Q_v      =   2.2202084061e-03
P_H2     =   1.1886698681e+01
P_N2     =   3.9622328937e+00
P_NH3    =   1.7516424900e-07
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9543828412751139e-01     7.9543816921437660e-01     1.1491313488146298e-07     9.9999985553482007e-01    (1):H2+2#<->2H#         0.974   -0.028    2.210   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8323993226725568e-08     1.9614932904572326e-11     3.8304378293820997e-08     5.1181860899854467e-04    (2):N2+2#<->2N#         1.721   -0.105    2.210   1.96e-03   2.12e-04   9.24e+00 
3    :    2.9212084277376508e-06     2.8445996711500087e-06     7.6608756587641994e-08     9.7377497755373377e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.210   9.31e-01   1.63e-01   5.70e+00 
4    :    2.3829664968567475e-06     2.3063577402691054e-06     7.6608756587641994e-08     9.6785151755650245e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.210   2.94e-02   1.06e-03   2.77e+01 
5    :    7.6608946247200051e-08     1.8965955805881211e-13     7.6608756587641994e-08     2.4756842033412499e-06    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.210   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1491313488146298e-07	   -3.8304378293820997e-08	    7.6608756587641994e-08	
Eapp : 	                     2.210	                     2.210	                     2.210	

Elapsed time: 00:00:02.239. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.74e-01	-9.74e-01	-9.74e-01	-9.74e-01	-9.74e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.02e-05	-1.02e-05	-1.02e-05	-1.02e-05	-1.02e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.92e-04	4.92e-04	4.92e-04	4.92e-04	4.92e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.97e+00	1.97e+00	1.97e+00	1.97e+00	1.97e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.97	   1.97	   1.97	   1.97	   1.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.74e-01	-9.74e-01	-9.74e-01		(2):N2+2#<->2N#     
  -1.02e-05	-1.02e-05	-1.02e-05		(3):N#+H#<->NH#+#   
   4.92e-04	 4.92e-04	 4.92e-04		(4):NH#+H#<->NH2#+# 
   1.97e+00	 1.97e+00	 1.97e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.97	  -0.97	  -0.97		(2):N2+2#<->2N#     
   1.97	   1.97	   1.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.06e-02	-2.06e-02	-2.06e-02	-2.06e-02	-2.06e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.08e-04	-6.08e-04	-6.08e-04	-6.08e-04	-6.08e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.57e-02	-1.57e-02	-1.57e-02	-1.57e-02	-1.57e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.44e-03	-4.44e-03	-4.44e-03	-4.44e-03	-4.44e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.06e-02	-2.06e-02	-2.06e-02		Q_H  
  -6.08e-04	-6.08e-04	-6.08e-04		Q_N  
  -1.57e-02	-1.57e-02	-1.57e-02		Q_NH 
  -1.96e+00	-1.96e+00	-1.96e+00		Q_NH2
  -4.44e-03	-4.44e-03	-4.44e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.96	  -1.96	  -1.96		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.84e-01	-9.84e-01	-9.84e-01	-9.84e-01	-9.84e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.74e-01	9.74e-01	9.74e-01	9.74e-01	9.74e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.97	   0.97	   0.97	   0.97	   0.97		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.84e-01	-9.84e-01	-9.84e-01		P_H2 
   9.74e-01	 9.74e-01	 9.74e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.97	   0.97	   0.97		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [==============>>                                                                                    ]
Ratio    :    45/  315; Percent :  14.28%; Used Time :      00:01:35; Left Time :      00:09:46

D:\CATKINAS\Examples/result_map/par1/data117.mat

Run the sample 118 now @ T/K: 550 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.162. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.608
Elapsed time: 00:00:00.214. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0341172807e-02
Q_N      =   1.9665745739e-04
Q_NH     =   6.2957894525e-03
Q_NH2    =   9.8139956859e-01
Q_v      =   1.7668116900e-03
P_H2     =   1.8839147972e+01
P_N2     =   6.2797159908e+00
P_NH3    =   1.7586041774e-07
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9836140898090391e-01     7.9836129361106101e-01     1.1536984298772004e-07     9.9999985549170878e-01    (1):H2+2#<->2H#         0.974   -0.028    2.211   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8464828561556307e-08     8.2142323162974827e-12     3.8456614329240013e-08     2.1355177244978551e-04    (2):N2+2#<->2N#         1.721   -0.105    2.211   1.96e-03   2.12e-04   9.24e+00 
3    :    1.8938655553145614e-06     1.8169523266560814e-06     7.6913228658480027e-08     9.5938823194569101e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.211   9.31e-01   1.63e-01   5.70e+00 
4    :    1.9161977024698283e-06     1.8392844738113481e-06     7.6913228658480027e-08     9.5986153800344043e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.211   2.94e-02   1.06e-03   2.77e+01 
5    :    7.6913349242679933e-08     1.2058419991075151e-13     7.6913228658480027e-08     1.5677928616823023e-06    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.211   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1536984298772004e-07	   -3.8456614329240013e-08	    7.6913228658480027e-08	
Eapp : 	                     2.211	                     2.211	                     2.211	

Elapsed time: 00:00:02.465. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.75e-01	-9.75e-01	-9.75e-01	-9.75e-01	-9.75e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.49e-07	-9.49e-07	-9.49e-07	-9.49e-07	-9.49e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.05e-04	5.05e-04	5.05e-04	5.05e-04	5.05e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.97e+00	1.97e+00	1.97e+00	1.97e+00	1.97e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.97	   1.97	   1.97	   1.97	   1.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.75e-01	-9.75e-01	-9.75e-01		(2):N2+2#<->2N#     
  -9.49e-07	-9.49e-07	-9.49e-07		(3):N#+H#<->NH#+#   
   5.05e-04	 5.05e-04	 5.05e-04		(4):NH#+H#<->NH2#+# 
   1.97e+00	 1.97e+00	 1.97e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.97	   1.97	   1.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.93e-04	-3.93e-04	-3.93e-04	-3.93e-04	-3.93e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e-02	-1.26e-02	-1.26e-02	-1.26e-02	-1.26e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.53e-03	-3.53e-03	-3.53e-03	-3.53e-03	-3.53e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-02	-2.07e-02	-2.07e-02		Q_H  
  -3.93e-04	-3.93e-04	-3.93e-04		Q_N  
  -1.26e-02	-1.26e-02	-1.26e-02		Q_NH 
  -1.96e+00	-1.96e+00	-1.96e+00		Q_NH2
  -3.53e-03	-3.53e-03	-3.53e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH 
  -1.96	  -1.96	  -1.96		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.83e-01	-9.83e-01	-9.83e-01	-9.83e-01	-9.83e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.76e-01	9.76e-01	9.76e-01	9.76e-01	9.76e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.83e-01	-9.83e-01	-9.83e-01		P_H2 
   9.76e-01	 9.76e-01	 9.76e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [================================================================================================>>  ]
Ratio    :   303/  315; Percent :  96.19%; Used Time :      00:08:36; Left Time :      00:00:20

D:\CATKINAS\Examples/result_map/par1/data118.mat

Run the sample 119 now @ T/K: 550 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.600

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0646e+00; Elapsed time: 00:00:00.932;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6177e+00; Elapsed time: 00:00:00.595;
  try time: 03, ydiff: 2.9633e+00, norm(slop): 6.8068e+00; Elapsed time: 00:00:00.607;
  try time: 04, ydiff: 3.6926e+00, norm(slop): 4.0350e+00; Elapsed time: 00:00:00.647;
  try time: 05, ydiff: 1.9914e+00, norm(slop): 5.0694e+00; Elapsed time: 00:00:00.294;
  try time: 06, ydiff: 1.9925e+00, norm(slop): 4.9838e+00; Elapsed time: 00:00:00.417;
  try time: 07, ydiff: 1.8219e+00, norm(slop): 3.1345e+00; Elapsed time: 00:00:00.550;
  try time: 08, ydiff: 7.4413e+00, norm(slop): 1.0691e+00; Elapsed time: 00:00:00.784;
  try time: 09, ydiff: 2.0559e+01, norm(slop): 3.5637e-01; Elapsed time: 00:00:00.969;
  try time: 10, ydiff: 2.0951e-03, norm(slop): 3.1629e-06; Elapsed time: 00:00:00.346;
  try time: 11, ydiff: 1.2938e-13, norm(slop): 5.9448e-14; Elapsed time: 00:00:00.221;
Elapsed time: 00:00:00.200. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0357269784e-02
Q_N      =   1.2848242345e-04
Q_NH     =   5.0613807702e-03
Q_NH2    =   9.8304725405e-01
Q_v      =   1.4056129714e-03
P_H2     =   2.9858037527e+01
P_N2     =   9.9526791755e+00
P_NH3    =   1.7642997614e-07
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0084878790822756e-01     8.0084867216473665e-01     1.1574349081516727e-07     9.9999985547397641e-01    (1):H2+2#<->2H#         0.974   -0.028    2.212   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8584669779995539e-08     3.5061749397778953e-12     3.8581163605055760e-08     9.0869637080467997e-05    (2):N2+2#<->2N#         1.721   -0.105    2.212   1.96e-03   2.12e-04   9.24e+00 
3    :    1.2392471780567734e-06     1.1620848508466619e-06     7.7162327210111520e-08     9.3773451448878220e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.212   9.31e-01   1.63e-01   5.70e+00 
4    :    1.5428887894701960e-06     1.4657264622600845e-06     7.7162327210111520e-08     9.4998840633445281e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.212   2.94e-02   1.06e-03   2.77e+01 
5    :    7.7162403777822778e-08     7.6567711261979897e-14     7.7162327210111520e-08     9.9229297576634336e-07    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.212   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1574349081516727e-07	   -3.8581163605055760e-08	    7.7162327210111520e-08	
Eapp : 	                     2.212	                     2.212	                     2.212	

Elapsed time: 00:00:08.569. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.76e-01	-9.76e-01	-9.76e-01	-9.76e-01	-9.76e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.95e-06	4.95e-06	4.95e-06	4.95e-06	4.95e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.10e-04	5.10e-04	5.10e-04	5.10e-04	5.10e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.76e-01	-9.76e-01	-9.76e-01		(2):N2+2#<->2N#     
   4.95e-06	 4.95e-06	 4.95e-06		(3):N#+H#<->NH#+#   
   5.10e-04	 5.10e-04	 5.10e-04		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.57e-04	-2.57e-04	-2.57e-04	-2.57e-04	-2.57e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e-02	-1.01e-02	-1.01e-02	-1.01e-02	-1.01e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.81e-03	-2.81e-03	-2.81e-03	-2.81e-03	-2.81e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-02	-2.07e-02	-2.07e-02		Q_H  
  -2.57e-04	-2.57e-04	-2.57e-04		Q_N  
  -1.01e-02	-1.01e-02	-1.01e-02		Q_NH 
  -1.97e+00	-1.97e+00	-1.97e+00		Q_NH2
  -2.81e-03	-2.81e-03	-2.81e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH 
  -1.97	  -1.97	  -1.97		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.83e-01	-9.83e-01	-9.83e-01	-9.83e-01	-9.83e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.76e-01	9.76e-01	9.76e-01	9.76e-01	9.76e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.83e-01	-9.83e-01	-9.83e-01		P_H2 
   9.76e-01	 9.76e-01	 9.76e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [=>>                                                                                                 ]
Ratio    :     4/  315; Percent :   1.26%; Used Time :      00:00:20; Left Time :      00:26:40

D:\CATKINAS\Examples/result_map/par1/data119.mat

Run the sample 120 now @ T/K: 550 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:02.321. Damped up, return with the residue |dy/dt| ~= 10^-0008, |dlog(y)/dt| ~= 10^00002.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:02.640
Elapsed time: 00:00:00.204. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0370454922e-02
Q_N      =   8.5116206230e-05
Q_NH     =   4.0778501973e-03
Q_NH2    =   9.8434863924e-01
Q_v      =   1.1179394319e-03
P_H2     =   4.7321800571e+01
P_N2     =   1.5773933524e+01
P_NH3    =   1.7688850190e-07
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0288909833769817e-01     8.0288898229340033e-01     1.1604429781358623e-07     9.9999985546659176e-01    (1):H2+2#<->2H#         0.974   -0.028    2.212   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8682971363713271e-08     1.5387591845268941e-12     3.8681432604528744e-08     3.9778722530356960e-05    (2):N2+2#<->2N#         1.721   -0.105    2.212   1.96e-03   2.12e-04   9.24e+00 
3    :    8.2201358750373629e-07     7.4465072229467886e-07     7.7362865209057488e-08     9.0588614788717725e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.212   9.31e-01   1.63e-01   5.70e+00 
4    :    1.2446561794189439e-06     1.1672933142098864e-06     7.7362865209057488e-08     9.3784398736912744e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.212   2.94e-02   1.06e-03   2.77e+01 
5    :    7.7362913768973956e-08     4.8559916466679282e-14     7.7362865209057488e-08     6.2768985940333104e-07    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.212   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1604429781358623e-07	   -3.8681432604528744e-08	    7.7362865209057488e-08	
Eapp : 	                     2.212	                     2.212	                     2.212	

Elapsed time: 00:00:04.276. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.77e-01	-9.77e-01	-9.77e-01	-9.77e-01	-9.77e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.71e-06	8.71e-06	8.71e-06	8.71e-06	8.71e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.12e-04	5.12e-04	5.12e-04	5.12e-04	5.12e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.77e-01	-9.77e-01	-9.77e-01		(2):N2+2#<->2N#     
   8.71e-06	 8.71e-06	 8.71e-06		(3):N#+H#<->NH#+#   
   5.12e-04	 5.12e-04	 5.12e-04		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.70e-04	-1.70e-04	-1.70e-04	-1.70e-04	-1.70e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.16e-03	-8.16e-03	-8.16e-03	-8.16e-03	-8.16e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.24e-03	-2.24e-03	-2.24e-03	-2.24e-03	-2.24e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-02	-2.07e-02	-2.07e-02		Q_H  
  -1.70e-04	-1.70e-04	-1.70e-04		Q_N  
  -8.16e-03	-8.16e-03	-8.16e-03		Q_NH 
  -1.97e+00	-1.97e+00	-1.97e+00		Q_NH2
  -2.24e-03	-2.24e-03	-2.24e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -1.97	  -1.97	  -1.97		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.82e-01	-9.82e-01	-9.82e-01	-9.82e-01	-9.82e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.77e-01	9.77e-01	9.77e-01	9.77e-01	9.77e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.82e-01	-9.82e-01	-9.82e-01		P_H2 
   9.77e-01	 9.77e-01	 9.77e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [================================>>                                                                  ]
Ratio    :   102/  315; Percent :  32.38%; Used Time :      00:03:06; Left Time :      00:06:36

D:\CATKINAS\Examples/result_map/par1/data120.mat

Run the sample 121 now @ T/K: 550 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.515. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0381074794e-02
Q_N      =   5.7503981564e-05
Q_NH     =   3.2947228111e-03
Q_NH2    =   9.8537777819e-01
Q_v      =   8.8892022271e-04
P_H2     =   7.4999999734e+01
P_N2     =   2.4999999911e+01
P_NH3    =   1.7725481237e-07
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0453433867060586e-01     8.0453422238599714e-01     1.1628460874959796e-07     9.9999985546346104e-01    (1):H2+2#<->2H#         0.974   -0.028    2.212   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8762238581086211e-08     7.0233122022214430e-13     3.8761536249865989e-08     1.8118954062803856e-05    (2):N2+2#<->2N#         1.721   -0.105    2.212   1.96e-03   2.12e-04   9.24e+00 
3    :    5.5591599046813852e-07     4.7839291796840661e-07     7.7523072499731977e-08     8.6054894295368345e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.212   9.31e-01   1.63e-01   5.70e+00 
4    :    1.0066570207494280e-06     9.2913394824969614e-07     7.7523072499731977e-08     9.2298958741476989e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.212   2.94e-02   1.06e-03   2.77e+01 
5    :    7.7523103265331683e-08     3.0765599712169257e-14     7.7523072499731977e-08     3.9685717439445730e-07    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.212   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1628460874959796e-07	   -3.8761536249865989e-08	    7.7523072499731977e-08	
Eapp : 	                     2.212	                     2.212	                     2.212	

Elapsed time: 00:00:01.800. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.77e-01	-9.77e-01	-9.77e-01	-9.77e-01	-9.77e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.11e-05	1.11e-05	1.11e-05	1.11e-05	1.11e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.13e-04	5.13e-04	5.13e-04	5.13e-04	5.13e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.77e-01	-9.77e-01	-9.77e-01		(2):N2+2#<->2N#     
   1.11e-05	 1.11e-05	 1.11e-05		(3):N#+H#<->NH#+#   
   5.13e-04	 5.13e-04	 5.13e-04		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e-04	-1.15e-04	-1.15e-04	-1.15e-04	-1.15e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.59e-03	-6.59e-03	-6.59e-03	-6.59e-03	-6.59e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e-03	-1.78e-03	-1.78e-03	-1.78e-03	-1.78e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.08e-02	-2.08e-02	-2.08e-02		Q_H  
  -1.15e-04	-1.15e-04	-1.15e-04		Q_N  
  -6.59e-03	-6.59e-03	-6.59e-03		Q_NH 
  -1.97e+00	-1.97e+00	-1.97e+00		Q_NH2
  -1.78e-03	-1.78e-03	-1.78e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -1.97	  -1.97	  -1.97		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.77e-01	9.77e-01	9.77e-01	9.77e-01	9.77e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.81e-01	-9.81e-01	-9.81e-01		P_H2 
   9.77e-01	 9.77e-01	 9.77e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [=================================================>>                                                 ]
Ratio    :   156/  315; Percent :  49.52%; Used Time :      00:04:34; Left Time :      00:04:45

D:\CATKINAS\Examples/result_map/par1/data121.mat

Run the sample 122 now @ T/K: 550 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.161. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.543
Elapsed time: 00:00:00.271. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0389560544e-02
Q_N      =   3.9897450213e-05
Q_NH     =   2.6714827521e-03
Q_NH2    =   9.8619238764e-01
Q_v      =   7.0667161005e-04
P_H2     =   1.1886698917e+02
P_N2     =   3.9622329724e+01
P_NH3    =   1.7754638672e-07
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0585016912763141e-01     8.0585005265174092e-01     1.1647589048976826e-07     9.9999985546210080e-01    (1):H2+2#<->2H#         0.974   -0.028    2.213   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8825634923114018e-08     3.3809319126942343e-13     3.8825296829922750e-08     8.7079887280387222e-06    (2):N2+2#<->2N#         1.721   -0.105    2.213   1.96e-03   2.12e-04   9.24e+00 
3    :    3.8602128291280495e-07     3.0837068925295941e-07     7.7650593659845499e-08     7.9884375008052255e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.213   9.31e-01   1.63e-01   5.70e+00 
4    :    8.1690184466351498e-07     7.3925125100366950e-07     7.7650593659845499e-08     9.0494501369154079e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.213   2.94e-02   1.06e-03   2.77e+01 
5    :    7.7650613135358417e-08     1.9475512917669288e-14     7.7650593659845499e-08     2.5080951883432148e-07    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.213   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1647589048976826e-07	   -3.8825296829922750e-08	    7.7650593659845499e-08	
Eapp : 	                     2.213	                     2.213	                     2.213	

Elapsed time: 00:00:02.182. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.78e-01	-9.78e-01	-9.78e-01	-9.78e-01	-9.78e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.26e-05	1.26e-05	1.26e-05	1.26e-05	1.26e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.13e-04	5.13e-04	5.13e-04	5.13e-04	5.13e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.78e-01	-9.78e-01	-9.78e-01		(2):N2+2#<->2N#     
   1.26e-05	 1.26e-05	 1.26e-05		(3):N#+H#<->NH#+#   
   5.13e-04	 5.13e-04	 5.13e-04		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.98e-05	-7.98e-05	-7.98e-05	-7.98e-05	-7.98e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.34e-03	-5.34e-03	-5.34e-03	-5.34e-03	-5.34e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e-03	-1.41e-03	-1.41e-03	-1.41e-03	-1.41e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.08e-02	-2.08e-02	-2.08e-02		Q_H  
  -7.98e-05	-7.98e-05	-7.98e-05		Q_N  
  -5.34e-03	-5.34e-03	-5.34e-03		Q_NH 
  -1.97e+00	-1.97e+00	-1.97e+00		Q_NH2
  -1.41e-03	-1.41e-03	-1.41e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -1.97	  -1.97	  -1.97		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.78e-01	9.78e-01	9.78e-01	9.78e-01	9.78e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.81e-01	-9.81e-01	-9.81e-01		P_H2 
   9.78e-01	 9.78e-01	 9.78e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [===============>>                                                                                   ]
Ratio    :    50/  315; Percent :  15.87%; Used Time :      00:01:41; Left Time :      00:09:09

D:\CATKINAS\Examples/result_map/par1/data122.mat

Run the sample 123 now @ T/K: 550 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.617
Elapsed time: 00:00:00.247. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0396315515e-02
Q_N      =   2.8649064333e-05
Q_NH     =   2.1756846547e-03
Q_NH2    =   9.8683765659e-01
Q_v      =   5.6169417125e-04
P_H2     =   1.8839148210e+02
P_N2     =   6.2797160699e+01
P_NH3    =   1.7777808304e-07
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0689838761214605e-01     8.0689827098425571e-01     1.1662789040244321e-07     9.9999985546149028e-01    (1):H2+2#<->2H#         0.974   -0.028    2.213   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8876137795432684e-08     1.7432795161623923e-13     3.8875963467481065e-08     4.4841890553418074e-06    (2):N2+2#<->2N#         1.721   -0.105    2.213   1.96e-03   2.12e-04   9.24e+00 
3    :    2.7736957690806993e-07     1.9961764997310780e-07     7.7751926934962130e-08     7.1968112796764350e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.213   9.31e-01   1.63e-01   5.70e+00 
4    :    6.6572631458248168e-07     5.8797438764751949e-07     7.7751926934962130e-08     8.8320737030843488e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.213   2.94e-02   1.06e-03   2.77e+01 
5    :    7.7751939255220937e-08     1.2320258802683024e-14     7.7751926934962130e-08     1.5845596805298635e-07    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.213   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1662789040244321e-07	   -3.8875963467481065e-08	    7.7751926934962130e-08	
Eapp : 	                     2.213	                     2.213	                     2.213	

Elapsed time: 00:00:02.428. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.78e-01	-9.78e-01	-9.78e-01	-9.78e-01	-9.78e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.36e-05	1.36e-05	1.36e-05	1.36e-05	1.36e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.12e-04	5.12e-04	5.12e-04	5.12e-04	5.12e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.78e-01	-9.78e-01	-9.78e-01		(2):N2+2#<->2N#     
   1.36e-05	 1.36e-05	 1.36e-05		(3):N#+H#<->NH#+#   
   5.12e-04	 5.12e-04	 5.12e-04		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.73e-05	-5.73e-05	-5.73e-05	-5.73e-05	-5.73e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.35e-03	-4.35e-03	-4.35e-03	-4.35e-03	-4.35e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.12e-03	-1.12e-03	-1.12e-03	-1.12e-03	-1.12e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.08e-02	-2.08e-02	-2.08e-02		Q_H  
  -5.73e-05	-5.73e-05	-5.73e-05		Q_N  
  -4.35e-03	-4.35e-03	-4.35e-03		Q_NH 
  -1.97e+00	-1.97e+00	-1.97e+00		Q_NH2
  -1.12e-03	-1.12e-03	-1.12e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -1.97	  -1.97	  -1.97		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.78e-01	9.78e-01	9.78e-01	9.78e-01	9.78e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.81e-01	-9.81e-01	-9.81e-01		P_H2 
   9.78e-01	 9.78e-01	 9.78e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [======================================================================>>                            ]
Ratio    :   223/  315; Percent :  70.79%; Used Time :      00:06:24; Left Time :      00:02:41

D:\CATKINAS\Examples/result_map/par1/data123.mat

Run the sample 124 now @ T/K: 550 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00008, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.598
Elapsed time: 00:00:00.239. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0401683418e-02
Q_N      =   2.1444586471e-05
Q_NH     =   1.7813924882e-03
Q_NH2    =   9.8734907960e-01
Q_v      =   4.4639990893e-04
P_H2     =   2.9858037765e+02
P_N2     =   9.9526792549e+01
P_NH3    =   1.7796206517e-07
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0773185016094873e-01     8.0773173341236038e-01     1.1674858833747052e-07     9.9999985546120496e-01    (1):H2+2#<->2H#         0.974   -0.028    2.213   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8916293787056946e-08     9.7674566772292454e-14     3.8916196112490170e-08     2.5098630231015920e-06    (2):N2+2#<->2N#         1.721   -0.105    2.213   1.96e-03   2.12e-04   9.24e+00 
3    :    2.0772570306368899e-07     1.2989331083870865e-07     7.7832392224980339e-08     6.2531169192328195e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.213   9.31e-01   1.63e-01   5.70e+00 
4    :    5.4536036565581559e-07     4.6752797343083522e-07     7.7832392224980339e-08     8.5728263891824252e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.213   2.94e-02   1.06e-03   2.77e+01 
5    :    7.7832400014620742e-08     7.7896403937128567e-15     7.7832392224980339e-08     1.0008223300642895e-07    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.213   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1674858833747052e-07	   -3.8916196112490170e-08	    7.7832392224980339e-08	
Eapp : 	                     2.213	                     2.213	                     2.213	

Elapsed time: 00:00:02.390. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.78e-01	-9.78e-01	-9.78e-01	-9.78e-01	-9.78e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-05	1.42e-05	1.42e-05	1.42e-05	1.42e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.12e-04	5.12e-04	5.12e-04	5.12e-04	5.12e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.78e-01	-9.78e-01	-9.78e-01		(2):N2+2#<->2N#     
   1.42e-05	 1.42e-05	 1.42e-05		(3):N#+H#<->NH#+#   
   5.12e-04	 5.12e-04	 5.12e-04		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.29e-05	-4.29e-05	-4.29e-05	-4.29e-05	-4.29e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.56e-03	-3.56e-03	-3.56e-03	-3.56e-03	-3.56e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.93e-04	-8.93e-04	-8.93e-04	-8.93e-04	-8.93e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.08e-02	-2.08e-02	-2.08e-02		Q_H  
  -4.29e-05	-4.29e-05	-4.29e-05		Q_N  
  -3.56e-03	-3.56e-03	-3.56e-03		Q_NH 
  -1.97e+00	-1.97e+00	-1.97e+00		Q_NH2
  -8.93e-04	-8.93e-04	-8.93e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -1.97	  -1.97	  -1.97		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.80e-01	-9.80e-01	-9.80e-01	-9.80e-01	-9.80e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.78e-01	9.78e-01	9.78e-01	9.78e-01	9.78e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.80e-01	-9.80e-01	-9.80e-01		P_H2 
   9.78e-01	 9.78e-01	 9.78e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [=========================================================================>>                         ]
Ratio    :   231/  315; Percent :  73.33%; Used Time :      00:06:39; Left Time :      00:02:28

D:\CATKINAS\Examples/result_map/par1/data124.mat

Run the sample 125 now @ T/K: 550 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.181. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.635
Elapsed time: 00:00:00.333. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0405945904e-02
Q_N      =   1.6815449476e-05
Q_NH     =   1.4679021001e-03
Q_NH2    =   9.8775460319e-01
Q_v      =   3.5473335757e-04
P_H2     =   4.7321800809e+02
P_N2     =   1.5773933603e+02
P_NH3    =   1.7810812094e-07
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0839398372264870e-01     8.0839386687824333e-01     1.1684440541775933e-07     9.9999985546106507e-01    (1):H2+2#<->2H#         0.974   -0.028    2.213   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8948195196179605e-08     6.0056926497135015e-14     3.8948135139253109e-08     1.5419694338757431e-06    (2):N2+2#<->2N#         1.721   -0.105    2.213   1.96e-03   2.12e-04   9.24e+00 
3    :    1.6295172956144548e-07     8.5055459282939246e-08     7.7896270278506218e-08     5.2196720778509276e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.213   9.31e-01   1.63e-01   5.70e+00 
4    :    4.4957171505097539e-07     3.7167544477246916e-07     7.7896270278506218e-08     8.2673227057962528e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.213   2.94e-02   1.06e-03   2.77e+01 
5    :    7.7896275201503080e-08     4.9229968561127706e-15     7.7896270278506218e-08     6.3199387177087732e-08    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.213   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1684440541775933e-07	   -3.8948135139253109e-08	    7.7896270278506218e-08	
Eapp : 	                     2.213	                     2.213	                     2.213	

Elapsed time: 00:00:02.480. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.78e-01	-9.78e-01	-9.78e-01	-9.78e-01	-9.78e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.46e-05	1.46e-05	1.46e-05	1.46e-05	1.46e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.11e-04	5.11e-04	5.11e-04	5.11e-04	5.11e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.78e-01	-9.78e-01	-9.78e-01		(2):N2+2#<->2N#     
   1.46e-05	 1.46e-05	 1.46e-05		(3):N#+H#<->NH#+#   
   5.11e-04	 5.11e-04	 5.11e-04		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.36e-05	-3.36e-05	-3.36e-05	-3.36e-05	-3.36e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.94e-03	-2.94e-03	-2.94e-03	-2.94e-03	-2.94e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.09e-04	-7.09e-04	-7.09e-04	-7.09e-04	-7.09e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.08e-02	-2.08e-02	-2.08e-02		Q_H  
  -3.36e-05	-3.36e-05	-3.36e-05		Q_N  
  -2.94e-03	-2.94e-03	-2.94e-03		Q_NH 
  -1.98e+00	-1.98e+00	-1.98e+00		Q_NH2
  -7.09e-04	-7.09e-04	-7.09e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -1.98	  -1.98	  -1.98		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.80e-01	-9.80e-01	-9.80e-01	-9.80e-01	-9.80e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.78e-01	9.78e-01	9.78e-01	9.78e-01	9.78e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.80e-01	-9.80e-01	-9.80e-01		P_H2 
   9.78e-01	 9.78e-01	 9.78e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [=======>>                                                                                           ]
Ratio    :    24/  315; Percent :   7.61%; Used Time :      00:00:58; Left Time :      00:12:04

D:\CATKINAS\Examples/result_map/par1/data125.mat

Run the sample 126 now @ T/K: 550 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.8467  -1.1946  -1.2355 
       G  -0.7705  -1.1180  -1.6080 
       H   0.0761   0.0767  -0.3724 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0759   0.0789   0.1035 
     TdS   0.8467   1.1946   1.2355 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.264    0.214   -1.050   -0.951   -0.099   -1.264    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    0.974    1.002   -0.028    1.36e+04   7.47e+03   1.82e+00    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.721    1.826   -0.105    1.96e-03   2.12e-04   9.24e+00    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    9.31e-01   1.63e-01   5.70e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.94e-02   1.06e-03   2.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.497    0.487    7.58e-06   2.20e-01   3.45e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.304 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.162. Damped up, return with the residue |dy/dt| ~= 10^00008, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.570
Elapsed time: 00:00:00.235. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0409329703e-02
Q_N      =   1.3829275536e-05
Q_NH     =   1.2187034084e-03
Q_NH2    =   9.8807627126e-01
Q_v      =   2.8186634900e-04
P_H2     =   7.4999999973e+02
P_N2     =   2.4999999991e+02
P_NH3    =   1.7822406298e-07
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0891981516945421e-01     8.0891969824898724e-01     1.1692046696158580e-07     9.9999985546099279e-01    (1):H2+2#<->2H#         0.974   -0.028    2.213   1.36e+04   7.47e+03   1.82e+00 
2    :    3.8973529607670596e-08     4.0620475329742026e-14     3.8973488987195265e-08     1.0422580592173844e-06    (2):N2+2#<->2N#         1.721   -0.105    2.213   1.96e-03   2.12e-04   9.24e+00 
3    :    1.3405750249621841e-07     5.6110524521827881e-08     7.7946977974390531e-08     4.1855564572680809e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.213   9.31e-01   1.63e-01   5.70e+00 
4    :    3.7337145670326096e-07     2.9542447872887045e-07     7.7946977974390531e-08     7.9123477015989652e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.213   2.94e-02   1.06e-03   2.77e+01 
5    :    7.7946981084635374e-08     3.1102448369435294e-15     7.7946977974390531e-08     3.9902056419175542e-08    (5):NH2#+H#<->NH3+2#    1.984    0.487    2.213   7.58e-06   2.20e-01   3.45e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1692046696158580e-07	   -3.8973488987195265e-08	    7.7946977974390531e-08	
Eapp : 	                     2.213	                     2.213	                     2.213	

Elapsed time: 00:00:02.299. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-07	1.42e-07	1.42e-07	1.42e-07	1.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.79e-01	-9.79e-01	-9.79e-01	-9.79e-01	-9.79e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.49e-05	1.49e-05	1.49e-05	1.49e-05	1.49e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.11e-04	5.11e-04	5.11e-04	5.11e-04	5.11e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e+00	1.98e+00	1.98e+00	1.98e+00	1.98e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.98	   1.98	   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-07	 1.42e-07	 1.42e-07		(1):H2+2#<->2H#     
  -9.79e-01	-9.79e-01	-9.79e-01		(2):N2+2#<->2N#     
   1.49e-05	 1.49e-05	 1.49e-05		(3):N#+H#<->NH#+#   
   5.11e-04	 5.11e-04	 5.11e-04		(4):NH#+H#<->NH2#+# 
   1.98e+00	 1.98e+00	 1.98e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		(2):N2+2#<->2N#     
   1.98	   1.98	   1.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.127. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	-2.08e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.77e-05	-2.77e-05	-2.77e-05	-2.77e-05	-2.77e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.44e-03	-2.44e-03	-2.44e-03	-2.44e-03	-2.44e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.64e-04	-5.64e-04	-5.64e-04	-5.64e-04	-5.64e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.08e-02	-2.08e-02	-2.08e-02		Q_H  
  -2.77e-05	-2.77e-05	-2.77e-05		Q_N  
  -2.44e-03	-2.44e-03	-2.44e-03		Q_NH 
  -1.98e+00	-1.98e+00	-1.98e+00		Q_NH2
  -5.64e-04	-5.64e-04	-5.64e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -1.98	  -1.98	  -1.98		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.80e-01	-9.80e-01	-9.80e-01	-9.80e-01	-9.80e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.79e-01	9.79e-01	9.79e-01	9.79e-01	9.79e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_H2 
   0.98	   0.98	   0.98	   0.98	   0.98		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.80e-01	-9.80e-01	-9.80e-01		P_H2 
   9.79e-01	 9.79e-01	 9.79e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		P_H2
   0.98	   0.98	   0.98		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e+00	-1.75e+00	-1.75e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.75	  -1.75	  -1.75		E1

    
Progress : [==================================================================================>>                ]
Ratio    :   260/  315; Percent :  82.53%; Used Time :      00:07:24; Left Time :      00:01:35

D:\CATKINAS\Examples/result_map/par1/data126.mat

Run the sample 127 now @ T/K: 600 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.202. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.652
Elapsed time: 00:00:00.319. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.8815536064e-02
Q_N      =   7.7381700742e-02
Q_NH     =   5.6009360311e-02
Q_NH2    =   1.7270601619e-01
Q_v      =   6.0508738669e-01
P_H2     =   7.4987245440e-02
P_N2     =   2.4995748480e-02
P_NH3    =   8.5030401346e-06
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7440118335738299e+02     3.7440117824398175e+02     5.1134012019489637e-06     9.9999998634245446e-01    (1):H2+2#<->2H#         1.067    0.064    1.597   1.36e+04   4.75e+04   2.87e-01 
2    :    3.6103661316387444e-05     3.4399194249071120e-05     1.7044670673163213e-06     9.5278963392716454e-01    (2):N2+2#<->2N#         1.845    0.019    1.597   3.95e-03   5.74e-03   6.87e-01 
3    :    8.6065315128757924e-02     8.6061906194623297e-02     3.4089341346326426e-06     9.9996039131292869e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.597   1.25e+01   2.54e+00   4.93e+00 
4    :    2.6255640437097502e-03     2.6221551095751178e-03     3.4089341346326426e-06     9.9870163740899798e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.597   5.28e-01   2.51e-02   2.10e+01 
5    :    4.1508598128733018e-06     7.4192567824065966e-07     3.4089341346326426e-06     1.7874023977867973e-01    (5):NH2#+H#<->NH3+2#    1.984    0.351    1.597   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.1134012019489637e-06	   -1.7044670673163213e-06	    3.4089341346326426e-06	
Eapp : 	                     1.597	                     1.597	                     1.597	

Elapsed time: 00:00:02.532. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.134. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.47e-08	1.47e-08	1.47e-08	1.47e-08	1.47e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-02	1.20e-02	1.20e-02	1.20e-02	1.20e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.42e-05	2.42e-05	2.42e-05	2.42e-05	2.42e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.13e-04	9.13e-04	9.13e-04	9.13e-04	9.13e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.10e-01	8.10e-01	8.10e-01	8.10e-01	8.10e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.81	   0.81	   0.81	   0.81	   0.81		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.47e-08	 1.47e-08	 1.47e-08		(1):H2+2#<->2H#     
   1.20e-02	 1.20e-02	 1.20e-02		(2):N2+2#<->2N#     
   2.42e-05	 2.42e-05	 2.42e-05		(3):N#+H#<->NH#+#   
   9.13e-04	 9.13e-04	 9.13e-04		(4):NH#+H#<->NH2#+# 
   8.10e-01	 8.10e-01	 8.10e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.81	   0.81	   0.81		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e-01	-1.46e-01	-1.46e-01	-1.46e-01	-1.46e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e-01	-1.27e-01	-1.27e-01	-1.27e-01	-1.27e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.22e-02	-9.22e-02	-9.22e-02	-9.22e-02	-9.22e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.84e-01	-2.84e-01	-2.84e-01	-2.84e-01	-2.84e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	-9.96e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_H  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_NH2
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.46e-01	-1.46e-01	-1.46e-01		Q_H  
  -1.27e-01	-1.27e-01	-1.27e-01		Q_N  
  -9.22e-02	-9.22e-02	-9.22e-02		Q_NH 
  -2.84e-01	-2.84e-01	-2.84e-01		Q_NH2
  -9.96e-01	-9.96e-01	-9.96e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_H  
  -0.13	  -0.13	  -0.13		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -0.28	  -0.28	  -0.28		Q_NH2
  -1.00	  -1.00	  -1.00		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.54e-01	-2.54e-01	-2.54e-01	-2.54e-01	-2.54e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.08	  -1.08	  -1.08	  -1.08	  -1.08		P_H2 
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.08e+00	-1.08e+00	-1.08e+00		P_H2 
  -2.54e-01	-2.54e-01	-2.54e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.08	  -1.08	  -1.08		P_H2
  -0.25	  -0.25	  -0.25		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.42e-02	5.42e-02	5.42e-02	5.42e-02	5.42e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.42e-02	 5.42e-02	 5.42e-02		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		E1

    
Progress : [================>>                                                                                  ]
Ratio    :    53/  315; Percent :  16.82%; Used Time :      00:01:48; Left Time :      00:09:05

D:\CATKINAS\Examples/result_map/par1/data127.mat

Run the sample 128 now @ T/K: 600 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.162. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.561
Elapsed time: 00:00:00.306. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.0262288460e-02
Q_N      =   7.7342866677e-02
Q_NH     =   7.0473800547e-02
Q_NH2    =   2.7345030340e-01
Q_v      =   4.8847074091e-01
P_H2     =   1.1884510325e-01
P_N2     =   3.9615034418e-02
P_NH3    =   1.4590788567e-05
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.8669807860230668e+02     3.8669806982796780e+02     8.7743388970118339e-06     9.9999997730958756e-01    (1):H2+2#<->2H#         1.067    0.064    1.721   1.36e+04   4.75e+04   2.87e-01 
2    :    3.7289456022442201e-05     3.4364676390104921e-05     2.9247796323372781e-06     9.2156550552582384e-01    (2):N2+2#<->2N#         1.845    0.019    1.721   3.95e-03   5.74e-03   6.87e-01 
3    :    8.7423372543502770e-02     8.7417522984238091e-02     5.8495592646745562e-06     9.9993308929758151e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.721   1.25e+01   2.54e+00   4.93e+00 
4    :    3.3574309948511830e-03     3.3515814355865084e-03     5.8495592646745562e-06     9.9825772762756848e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.721   5.28e-01   2.51e-02   2.10e+01 
5    :    6.6792301447589928e-06     8.2967088008443649e-07     5.8495592646745562e-06     1.2421654323971099e-01    (5):NH2#+H#<->NH3+2#    1.984    0.351    1.721   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.7743388970118339e-06	   -2.9247796323372781e-06	    5.8495592646745562e-06	
Eapp : 	                     1.721	                     1.721	                     1.721	

Elapsed time: 00:00:02.284. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.96e-08	1.96e-08	1.96e-08	1.96e-08	1.96e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.06e-02	1.06e-02	1.06e-02	1.06e-02	1.06e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.58e-05	2.58e-05	2.58e-05	2.58e-05	2.58e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.88e-04	8.88e-04	8.88e-04	8.88e-04	8.88e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.65e-01	8.65e-01	8.65e-01	8.65e-01	8.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.87	   0.87	   0.87	   0.87	   0.87		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.96e-08	 1.96e-08	 1.96e-08		(1):H2+2#<->2H#     
   1.06e-02	 1.06e-02	 1.06e-02		(2):N2+2#<->2N#     
   2.58e-05	 2.58e-05	 2.58e-05		(3):N#+H#<->NH#+#   
   8.88e-04	 8.88e-04	 8.88e-04		(4):NH#+H#<->NH2#+# 
   8.65e-01	 8.65e-01	 8.65e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.87	   0.87	   0.87		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e-01	-1.58e-01	-1.58e-01	-1.58e-01	-1.58e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.80e-01	-4.80e-01	-4.80e-01	-4.80e-01	-4.80e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.57e-01	-8.57e-01	-8.57e-01	-8.57e-01	-8.57e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_H  
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_N  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_NH 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		Q_NH2
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.58e-01	-1.58e-01	-1.58e-01		Q_H  
  -1.36e-01	-1.36e-01	-1.36e-01		Q_N  
  -1.24e-01	-1.24e-01	-1.24e-01		Q_NH 
  -4.80e-01	-4.80e-01	-4.80e-01		Q_NH2
  -8.57e-01	-8.57e-01	-8.57e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_H  
  -0.14	  -0.14	  -0.14		Q_N  
  -0.12	  -0.12	  -0.12		Q_NH 
  -0.48	  -0.48	  -0.48		Q_NH2
  -0.86	  -0.86	  -0.86		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.63e-01	-8.63e-01	-8.63e-01	-8.63e-01	-8.63e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		P_H2 
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.63e-01	-8.63e-01	-8.63e-01		P_H2 
  -1.36e-01	-1.36e-01	-1.36e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.86	  -0.86	  -0.86		P_H2
  -0.14	  -0.14	  -0.14		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.37e-02	-9.37e-02	-9.37e-02	-9.37e-02	-9.37e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.37e-02	-9.37e-02	-9.37e-02		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		E1

    
Progress : [=========>>                                                                                         ]
Ratio    :    29/  315; Percent :   9.20%; Used Time :      00:01:04; Left Time :      00:10:44

D:\CATKINAS\Examples/result_map/par1/data128.mat

Run the sample 129 now @ T/K: 600 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.174. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.555
Elapsed time: 00:00:00.259. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.5059238041e-02
Q_N      =   7.0903897071e-02
Q_NH     =   8.1331984668e-02
Q_NH2    =   3.9706779591e-01
Q_v      =   3.6563708431e-01
P_H2     =   1.8835980391e-01
P_N2     =   6.2786601305e-02
P_NH3    =   2.1118965613e-05
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4340160133312179e+02     3.4340158863298842e+02     1.2700133416168935e-05     9.9999996301667382e-01    (1):H2+2#<->2H#         1.067    0.064    1.848   1.36e+04   4.75e+04   2.87e-01 
2    :    3.3114358771141019e-05     2.8880980965751373e-05     4.2333778053896452e-06     8.7215884702321311e-01    (2):N2+2#<->2N#         1.845    0.019    1.848   3.95e-03   5.74e-03   6.87e-01 
3    :    7.5525314949160829e-02     7.5516848193550049e-02     8.4667556107792903e-06     9.9988789513004372e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.848   1.25e+01   2.54e+00   4.93e+00 
4    :    3.6513706498512094e-03     3.6429038942404303e-03     8.4667556107792903e-06     9.9768121168111912e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.848   5.28e-01   2.51e-02   2.10e+01 
5    :    9.1396131001088541e-06     6.7285748932956475e-07     8.4667556107792903e-06     7.3619909503778752e-02    (5):NH2#+H#<->NH3+2#    1.984    0.351    1.848   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2700133416168935e-05	   -4.2333778053896452e-06	    8.4667556107792903e-06	
Eapp : 	                     1.848	                     1.848	                     1.848	

Elapsed time: 00:00:02.215. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.26e-08	2.26e-08	2.26e-08	2.26e-08	2.26e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e-03	-1.21e-03	-1.21e-03	-1.21e-03	-1.21e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.29e-05	1.29e-05	1.29e-05	1.29e-05	1.29e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.16e-04	6.16e-04	6.16e-04	6.16e-04	6.16e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.27e-01	9.27e-01	9.27e-01	9.27e-01	9.27e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.93	   0.93	   0.93	   0.93	   0.93		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.26e-08	 2.26e-08	 2.26e-08		(1):H2+2#<->2H#     
  -1.21e-03	-1.21e-03	-1.21e-03		(2):N2+2#<->2N#     
   1.29e-05	 1.29e-05	 1.29e-05		(3):N#+H#<->NH#+#   
   6.16e-04	 6.16e-04	 6.16e-04		(4):NH#+H#<->NH2#+# 
   9.27e-01	 9.27e-01	 9.27e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.93	   0.93	   0.93		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e-01	-1.58e-01	-1.58e-01	-1.58e-01	-1.58e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e-01	-1.31e-01	-1.31e-01	-1.31e-01	-1.31e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.51e-01	-1.51e-01	-1.51e-01	-1.51e-01	-1.51e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.36e-01	-7.36e-01	-7.36e-01	-7.36e-01	-7.36e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.77e-01	-6.77e-01	-6.77e-01	-6.77e-01	-6.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_H  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_N  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_NH 
  -0.74	  -0.74	  -0.74	  -0.74	  -0.74		Q_NH2
  -0.68	  -0.68	  -0.68	  -0.68	  -0.68		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.58e-01	-1.58e-01	-1.58e-01		Q_H  
  -1.31e-01	-1.31e-01	-1.31e-01		Q_N  
  -1.51e-01	-1.51e-01	-1.51e-01		Q_NH 
  -7.36e-01	-7.36e-01	-7.36e-01		Q_NH2
  -6.77e-01	-6.77e-01	-6.77e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_H  
  -0.13	  -0.13	  -0.13		Q_N  
  -0.15	  -0.15	  -0.15		Q_NH 
  -0.74	  -0.74	  -0.74		Q_NH2
  -0.68	  -0.68	  -0.68		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.12e-01	-6.12e-01	-6.12e-01	-6.12e-01	-6.12e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.44e-03	9.44e-03	9.44e-03	9.44e-03	9.44e-03	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.61	  -0.61	  -0.61	  -0.61	  -0.61		P_H2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.12e-01	-6.12e-01	-6.12e-01		P_H2 
   9.44e-03	 9.44e-03	 9.44e-03		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.61	  -0.61	  -0.61		P_H2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.78e-01	-2.78e-01	-2.78e-01	-2.78e-01	-2.78e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.78e-01	-2.78e-01	-2.78e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		E1

    
Progress : [===========================>>                                                                       ]
Ratio    :    88/  315; Percent :  27.93%; Used Time :      00:02:41; Left Time :      00:07:05

D:\CATKINAS\Examples/result_map/par1/data129.mat

Run the sample 130 now @ T/K: 600 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.564
Elapsed time: 00:00:00.236. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.4414591703e-02
Q_N      =   5.9357082137e-02
Q_NH     =   8.5711888489e-02
Q_NH2    =   5.2643196746e-01
Q_v      =   2.5408447021e-01
P_H2     =   2.9854218048e-01
P_N2     =   9.9514060160e-02
P_NH3    =   2.5464955043e-05
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.6283037560513520e+02     2.6283036029149093e+02     1.5313644257301324e-05     9.9999994173563755e-01    (1):H2+2#<->2H#         1.067    0.064    1.955   1.36e+04   4.75e+04   2.87e-01 
2    :    2.5344842073986945e-05     2.0240293988219839e-05     5.1045480857671076e-06     7.9859617704991592e-01    (2):N2+2#<->2N#         1.845    0.019    1.955   3.95e-03   5.74e-03   6.87e-01 
3    :    5.5313558409065738e-02     5.5303349312894198e-02     1.0209096171534215e-05     9.9981543230149772e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.955   1.25e+01   2.54e+00   4.93e+00 
4    :    3.3664504723275690e-03     3.3562413761560345e-03     1.0209096171534215e-05     9.9696740045473609e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.955   5.28e-01   2.51e-02   2.10e+01 
5    :    1.0600882367661184e-05     3.9178619612696919e-07     1.0209096171534215e-05     3.6957885441889576e-02    (5):NH2#+H#<->NH3+2#    1.984    0.351    1.955   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5313644257301324e-05	   -5.1045480857671076e-06	    1.0209096171534215e-05	
Eapp : 	                     1.955	                     1.955	                     1.955	

Elapsed time: 00:00:02.194. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.23e-08	2.23e-08	2.23e-08	2.23e-08	2.23e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.27e-02	-3.27e-02	-3.27e-02	-3.27e-02	-3.27e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.67e-05	-2.67e-05	-2.67e-05	-2.67e-05	-2.67e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.07e-05	6.07e-05	6.07e-05	6.07e-05	6.07e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.23e-08	 2.23e-08	 2.23e-08		(1):H2+2#<->2H#     
  -3.27e-02	-3.27e-02	-3.27e-02		(2):N2+2#<->2N#     
  -2.67e-05	-2.67e-05	-2.67e-05		(3):N#+H#<->NH#+#   
   6.07e-05	 6.07e-05	 6.07e-05		(4):NH#+H#<->NH2#+# 
   9.94e-01	 9.94e-01	 9.94e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		(2):N2+2#<->2N#     
   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.43e-01	-1.43e-01	-1.43e-01	-1.43e-01	-1.43e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.65e-01	-1.65e-01	-1.65e-01	-1.65e-01	-1.65e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.89e-01	-4.89e-01	-4.89e-01	-4.89e-01	-4.89e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_H  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_N  
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_NH 
  -1.01	  -1.01	  -1.01	  -1.01	  -1.01		Q_NH2
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.43e-01	-1.43e-01	-1.43e-01		Q_H  
  -1.14e-01	-1.14e-01	-1.14e-01		Q_N  
  -1.65e-01	-1.65e-01	-1.65e-01		Q_NH 
  -1.01e+00	-1.01e+00	-1.01e+00		Q_NH2
  -4.89e-01	-4.89e-01	-4.89e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_H  
  -0.11	  -0.11	  -0.11		Q_N  
  -0.16	  -0.16	  -0.16		Q_NH 
  -1.01	  -1.01	  -1.01		Q_NH2
  -0.49	  -0.49	  -0.49		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.82e-01	-3.82e-01	-3.82e-01	-3.82e-01	-3.82e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.62e-01	1.62e-01	1.62e-01	1.62e-01	1.62e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.099. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		P_H2 
   0.16	   0.16	   0.16	   0.16	   0.16		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.82e-01	-3.82e-01	-3.82e-01		P_H2 
   1.62e-01	 1.62e-01	 1.62e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		P_H2
   0.16	   0.16	   0.16		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.77e-01	-4.77e-01	-4.77e-01	-4.77e-01	-4.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.77e-01	-4.77e-01	-4.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.48	  -0.48	  -0.48		E1

    
Progress : [======================================================>>                                            ]
Ratio    :   173/  315; Percent :  54.92%; Used Time :      00:05:00; Left Time :      00:04:11

D:\CATKINAS\Examples/result_map/par1/data130.mat

Run the sample 131 now @ T/K: 600 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.161. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.624
Elapsed time: 00:00:00.266. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.1474969871e-02
Q_N      =   4.5774553014e-02
Q_NH     =   8.3205654413e-02
Q_NH2    =   6.4281678840e-01
Q_v      =   1.6672803430e-01
P_H2     =   4.7317864825e-01
P_N2     =   1.5772621608e-01
P_NH3    =   2.6240073734e-05
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.7937256200776244e+02     1.7937254622799162e+02     1.5779770817136796e-05     9.9999991202795657e-01    (1):H2+2#<->2H#         1.067    0.064    2.032   1.36e+04   4.75e+04   2.87e-01 
2    :    1.7296970511974366e-05     1.2037046906262100e-05     5.2599236057122660e-06     6.9590492149645977e-01    (2):N2+2#<->2N#         1.845    0.019    2.032   3.95e-03   5.74e-03   6.87e-01 
3    :    3.5238984762434075e-02     3.5228464915222649e-02     1.0519847211424532e-05     9.9970147133118781e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.032   1.25e+01   2.54e+00   4.93e+00 
4    :    2.6997542123288363e-03     2.6892343651174115e-03     1.0519847211424532e-05     9.9610340557544685e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.032   5.28e-01   2.51e-02   2.10e+01 
5    :    1.0693680235107253e-05     1.7383302368272118e-07     1.0519847211424532e-05     1.6255678107152390e-02    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.032   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5779770817136796e-05	   -5.2599236057122660e-06	    1.0519847211424532e-05	
Eapp : 	                     2.032	                     2.032	                     2.032	

Elapsed time: 00:00:02.442. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.06e-08	2.06e-08	2.06e-08	2.06e-08	2.06e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.26e-02	-9.26e-02	-9.26e-02	-9.26e-02	-9.26e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.96e-05	-9.96e-05	-9.96e-05	-9.96e-05	-9.96e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.63e-04	-6.63e-04	-6.63e-04	-6.63e-04	-6.63e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.08e+00	1.08e+00	1.08e+00	1.08e+00	1.08e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.08	   1.08	   1.08	   1.08	   1.08		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.06e-08	 2.06e-08	 2.06e-08		(1):H2+2#<->2H#     
  -9.26e-02	-9.26e-02	-9.26e-02		(2):N2+2#<->2N#     
  -9.96e-05	-9.96e-05	-9.96e-05		(3):N#+H#<->NH#+#   
  -6.63e-04	-6.63e-04	-6.63e-04		(4):NH#+H#<->NH2#+# 
   1.08e+00	 1.08e+00	 1.08e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		(2):N2+2#<->2N#     
   1.08	   1.08	   1.08		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.125. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e-01	-1.21e-01	-1.21e-01	-1.21e-01	-1.21e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.99e-02	-8.99e-02	-8.99e-02	-8.99e-02	-8.99e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.63e-01	-1.63e-01	-1.63e-01	-1.63e-01	-1.63e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.102. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.28e-01	-3.28e-01	-3.28e-01	-3.28e-01	-3.28e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_NH 
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		Q_NH2
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e-01	-1.21e-01	-1.21e-01		Q_H  
  -8.99e-02	-8.99e-02	-8.99e-02		Q_N  
  -1.63e-01	-1.63e-01	-1.63e-01		Q_NH 
  -1.26e+00	-1.26e+00	-1.26e+00		Q_NH2
  -3.28e-01	-3.28e-01	-3.28e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H  
  -0.09	  -0.09	  -0.09		Q_N  
  -0.16	  -0.16	  -0.16		Q_NH 
  -1.26	  -1.26	  -1.26		Q_NH2
  -0.33	  -0.33	  -0.33		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.34e-01	-2.34e-01	-2.34e-01	-2.34e-01	-2.34e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.04e-01	3.04e-01	3.04e-01	3.04e-01	3.04e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		P_H2 
   0.30	   0.30	   0.30	   0.30	   0.30		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.34e-01	-2.34e-01	-2.34e-01		P_H2 
   3.04e-01	 3.04e-01	 3.04e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		P_H2
   0.30	   0.30	   0.30		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.70e-01	-6.70e-01	-6.70e-01	-6.70e-01	-6.70e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.70e-01	-6.70e-01	-6.70e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.67	  -0.67	  -0.67		E1

    
Progress : [=====================================================================>>                             ]
Ratio    :   219/  315; Percent :  69.52%; Used Time :      00:06:16; Left Time :      00:02:48

D:\CATKINAS\Examples/result_map/par1/data131.mat

Run the sample 132 now @ T/K: 600 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.183. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.648
Elapsed time: 00:00:00.260. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.9400613518e-02
Q_N      =   3.3081438377e-02
Q_NH     =   7.5690779361e-02
Q_NH2    =   7.3540424819e-01
Q_v      =   1.0642292055e-01
P_H2     =   7.4996346300e-01
P_N2     =   2.4998782100e-01
P_NH3    =   2.4358002341e-05
Elapsed time: 00:00:00.102. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1583080217001464e+02     1.1583078752204915e+02     1.4647965489513380e-05     9.9999987353998065e-01    (1):H2+2#<->2H#         1.067    0.064    2.083   1.36e+04   4.75e+04   2.87e-01 
2    :    1.1169612270054859e-05     6.2869571068837325e-06     4.8826551631711260e-06     5.6286260927236775e-01    (2):N2+2#<->2N#         1.845    0.019    2.083   3.95e-03   5.74e-03   6.87e-01 
3    :    2.0465279396142087e-02     2.0455514085815744e-02     9.7653103263422520e-06     9.9952283523047414e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.083   1.25e+01   2.54e+00   4.93e+00 
4    :    1.9735511273236590e-03     1.9637858169973166e-03     9.7653103263422520e-06     9.9505190912404429e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.083   5.28e-01   2.51e-02   2.10e+01 
5    :    9.8310552139729823e-06     6.5744887630729371e-08     9.7653103263422520e-06     6.6874700833014821e-03    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.083   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4647965489513380e-05	   -4.8826551631711260e-06	    9.7653103263422520e-06	
Eapp : 	                     2.083	                     2.083	                     2.083	

Elapsed time: 00:00:02.525. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.127. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.54e-08	2.54e-08	2.54e-08	2.54e-08	2.54e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.89e-01	-1.89e-01	-1.89e-01	-1.89e-01	-1.89e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-04	-2.01e-04	-2.01e-04	-2.01e-04	-2.01e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.105. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.34e-03	-1.34e-03	-1.34e-03	-1.34e-03	-1.34e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e+00	1.18e+00	1.18e+00	1.18e+00	1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.18	   1.18	   1.18	   1.18	   1.18		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.54e-08	 2.54e-08	 2.54e-08		(1):H2+2#<->2H#     
  -1.89e-01	-1.89e-01	-1.89e-01		(2):N2+2#<->2N#     
  -2.01e-04	-2.01e-04	-2.01e-04		(3):N#+H#<->NH#+#   
  -1.34e-03	-1.34e-03	-1.34e-03		(4):NH#+H#<->NH2#+# 
   1.18e+00	 1.18e+00	 1.18e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		(2):N2+2#<->2N#     
   1.18	   1.18	   1.18		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.80e-02	-9.80e-02	-9.80e-02	-9.80e-02	-9.80e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.56e-02	-6.56e-02	-6.56e-02	-6.56e-02	-6.56e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e-01	-1.50e-01	-1.50e-01	-1.50e-01	-1.50e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.11e-01	-2.11e-01	-2.11e-01	-2.11e-01	-2.11e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_NH 
  -1.46	  -1.46	  -1.46	  -1.46	  -1.46		Q_NH2
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.80e-02	-9.80e-02	-9.80e-02		Q_H  
  -6.56e-02	-6.56e-02	-6.56e-02		Q_N  
  -1.50e-01	-1.50e-01	-1.50e-01		Q_NH 
  -1.46e+00	-1.46e+00	-1.46e+00		Q_NH2
  -2.11e-01	-2.11e-01	-2.11e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H  
  -0.07	  -0.07	  -0.07		Q_N  
  -0.15	  -0.15	  -0.15		Q_NH 
  -1.46	  -1.46	  -1.46		Q_NH2
  -0.21	  -0.21	  -0.21		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-01	-2.01e-01	-2.01e-01	-2.01e-01	-2.01e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.32e-01	4.32e-01	4.32e-01	4.32e-01	4.32e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		P_H2 
   0.43	   0.43	   0.43	   0.43	   0.43		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.01e-01	-2.01e-01	-2.01e-01		P_H2 
   4.32e-01	 4.32e-01	 4.32e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		P_H2
   0.43	   0.43	   0.43		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.54e-01	-8.54e-01	-8.54e-01	-8.54e-01	-8.54e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.85	  -0.85	  -0.85	  -0.85	  -0.85		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.54e-01	-8.54e-01	-8.54e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.85	  -0.85	  -0.85		E1

    
Progress : [===========================================================================>>                       ]
Ratio    :   239/  315; Percent :  75.87%; Used Time :      00:06:52; Left Time :      00:02:13

D:\CATKINAS\Examples/result_map/par1/data132.mat

Run the sample 133 now @ T/K: 600 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.567
Elapsed time: 00:00:00.285. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.0014539598e-02
Q_N      =   2.2825981368e-02
Q_NH     =   6.5731059751e-02
Q_NH2    =   8.0295594650e-01
Q_v      =   6.8472472783e-02
P_H2     =   1.1886374537e+00
P_N2     =   3.9621248458e-01
P_NH3    =   2.1627091778e-05
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5996754700130126e+01     7.5996741694429190e+01     1.3005700942731168e-05     9.9999982886504835e-01    (1):H2+2#<->2H#         1.067    0.064    2.114   1.36e+04   4.75e+04   2.87e-01 
2    :    7.3283985596248202e-06     2.9931649120477639e-06     4.3352336475770558e-06     4.0843369635193533e-01    (2):N2+2#<->2N#         1.845    0.019    2.114   3.95e-03   5.74e-03   6.87e-01 
3    :    1.1437951058523053e-02     1.1429280591227898e-02     8.6704672951541116e-06     9.9924195625153567e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.114   1.25e+01   2.54e+00   4.93e+00 
4    :    1.3882303050647472e-03     1.3795598377695931e-03     8.6704672951541116e-06     9.9375430196018544e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.114   5.28e-01   2.51e-02   2.10e+01 
5    :    8.6946319235455074e-06     2.4164628391395365e-08     8.6704672951541116e-06     2.7792583520363083e-03    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.114   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3005700942731168e-05	   -4.3352336475770558e-06	    8.6704672951541116e-06	
Eapp : 	                     2.114	                     2.114	                     2.114	

Elapsed time: 00:00:02.288. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.88e-08	4.88e-08	4.88e-08	4.88e-08	4.88e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.26e-01	-3.26e-01	-3.26e-01	-3.26e-01	-3.26e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.07e-04	-3.07e-04	-3.07e-04	-3.07e-04	-3.07e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.71e-03	-1.71e-03	-1.71e-03	-1.71e-03	-1.71e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.32e+00	1.32e+00	1.32e+00	1.32e+00	1.32e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.32	   1.32	   1.32	   1.32	   1.32		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.88e-08	 4.88e-08	 4.88e-08		(1):H2+2#<->2H#     
  -3.26e-01	-3.26e-01	-3.26e-01		(2):N2+2#<->2N#     
  -3.07e-04	-3.07e-04	-3.07e-04		(3):N#+H#<->NH#+#   
  -1.71e-03	-1.71e-03	-1.71e-03		(4):NH#+H#<->NH2#+# 
   1.32e+00	 1.32e+00	 1.32e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.33	  -0.33	  -0.33		(2):N2+2#<->2N#     
   1.32	   1.32	   1.32		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.97e-02	-7.97e-02	-7.97e-02	-7.97e-02	-7.97e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.55e-02	-4.55e-02	-4.55e-02	-4.55e-02	-4.55e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e-01	-1.31e-01	-1.31e-01	-1.31e-01	-1.31e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.60e+00	-1.60e+00	-1.60e+00	-1.60e+00	-1.60e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -1.60	  -1.60	  -1.60	  -1.60	  -1.60		Q_NH2
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.97e-02	-7.97e-02	-7.97e-02		Q_H  
  -4.55e-02	-4.55e-02	-4.55e-02		Q_N  
  -1.31e-01	-1.31e-01	-1.31e-01		Q_NH 
  -1.60e+00	-1.60e+00	-1.60e+00		Q_NH2
  -1.36e-01	-1.36e-01	-1.36e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -1.60	  -1.60	  -1.60		Q_NH2
  -0.14	  -0.14	  -0.14		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.85e-01	-2.85e-01	-2.85e-01	-2.85e-01	-2.85e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.51e-01	5.51e-01	5.51e-01	5.51e-01	5.51e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		P_H2 
   0.55	   0.55	   0.55	   0.55	   0.55		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.85e-01	-2.85e-01	-2.85e-01		P_H2 
   5.51e-01	 5.51e-01	 5.51e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.29	  -0.29	  -0.29		P_H2
   0.55	   0.55	   0.55		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.04e+00	-1.04e+00	-1.04e+00	-1.04e+00	-1.04e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.04	  -1.04	  -1.04	  -1.04	  -1.04		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.04e+00	-1.04e+00	-1.04e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.04	  -1.04	  -1.04		E1

    
Progress : [========>>                                                                                          ]
Ratio    :    27/  315; Percent :   8.57%; Used Time :      00:01:01; Left Time :      00:11:07

D:\CATKINAS\Examples/result_map/par1/data133.mat

Run the sample 134 now @ T/K: 600 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.179. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.608
Elapsed time: 00:00:00.270. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.3760667100e-02
Q_N      =   1.5272680128e-02
Q_NH     =   5.5343489183e-02
Q_NH2    =   8.4973437064e-01
Q_v      =   4.5888792947e-02
P_H2     =   1.8838858142e+00
P_N2     =   6.2796193806e-01
P_NH3    =   1.9339631390e-05
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.4098030752126107e+01     5.4098019122015835e+01     1.1630110269997920e-05     9.9999978501786280e-01    (1):H2+2#<->2H#         1.067    0.064    2.134   1.36e+04   4.75e+04   2.87e-01 
2    :    5.2166955313651224e-06     1.3399921080324823e-06     3.8767034233326399e-06     2.5686607546402634e-01    (2):N2+2#<->2N#         1.845    0.019    2.134   3.95e-03   5.74e-03   6.87e-01 
3    :    6.4569470752062624e-03     6.4491936683595975e-03     7.7534068466652798e-06     9.9879921474400224e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.134   1.25e+01   2.54e+00   4.93e+00 
4    :    9.8616734575878709e-04     9.7841393891212169e-04     7.7534068466652798e-06     9.9213783859300309e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.134   5.28e-01   2.51e-02   2.10e+01 
5    :    7.7631122018583306e-06     9.7053551930503517e-09     7.7534068466652798e-06     1.2501887053399910e-03    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.134   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1630110269997920e-05	   -3.8767034233326399e-06	    7.7534068466652798e-06	
Eapp : 	                     2.134	                     2.134	                     2.134	

Elapsed time: 00:00:02.302. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.130. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.86e-08	9.86e-08	9.86e-08	9.86e-08	9.86e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.74e-04	-3.74e-04	-3.74e-04	-3.74e-04	-3.74e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e-03	-1.58e-03	-1.58e-03	-1.58e-03	-1.58e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.50e+00	1.50e+00	1.50e+00	1.50e+00	1.50e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.50	   1.50	   1.50	   1.50	   1.50		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.86e-08	 9.86e-08	 9.86e-08		(1):H2+2#<->2H#     
  -4.95e-01	-4.95e-01	-4.95e-01		(2):N2+2#<->2N#     
  -3.74e-04	-3.74e-04	-3.74e-04		(3):N#+H#<->NH#+#   
  -1.58e-03	-1.58e-03	-1.58e-03		(4):NH#+H#<->NH2#+# 
   1.50e+00	 1.50e+00	 1.50e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.50	  -0.50	  -0.50		(2):N2+2#<->2N#     
   1.50	   1.50	   1.50		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.74e-02	-6.74e-02	-6.74e-02	-6.74e-02	-6.74e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.05e-02	-3.05e-02	-3.05e-02	-3.05e-02	-3.05e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.70e+00	-1.70e+00	-1.70e+00	-1.70e+00	-1.70e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.16e-02	-9.16e-02	-9.16e-02	-9.16e-02	-9.16e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -1.70	  -1.70	  -1.70	  -1.70	  -1.70		Q_NH2
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.74e-02	-6.74e-02	-6.74e-02		Q_H  
  -3.05e-02	-3.05e-02	-3.05e-02		Q_N  
  -1.10e-01	-1.10e-01	-1.10e-01		Q_NH 
  -1.70e+00	-1.70e+00	-1.70e+00		Q_NH2
  -9.16e-02	-9.16e-02	-9.16e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -1.70	  -1.70	  -1.70		Q_NH2
  -0.09	  -0.09	  -0.09		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.59e-01	-4.59e-01	-4.59e-01	-4.59e-01	-4.59e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.66e-01	6.66e-01	6.66e-01	6.66e-01	6.66e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		P_H2 
   0.67	   0.67	   0.67	   0.67	   0.67		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.59e-01	-4.59e-01	-4.59e-01		P_H2 
   6.66e-01	 6.66e-01	 6.66e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.46	  -0.46	  -0.46		P_H2
   0.67	   0.67	   0.67		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e+00	-1.24e+00	-1.24e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.24	  -1.24	  -1.24		E1

    
Progress : [=======================>>                                                                           ]
Ratio    :    75/  315; Percent :  23.80%; Used Time :      00:02:25; Left Time :      00:07:55

D:\CATKINAS\Examples/result_map/par1/data134.mat

Run the sample 135 now @ T/K: 600 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.175. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.614
Elapsed time: 00:00:00.272. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0214663338e-02
Q_N      =   1.0023383655e-02
Q_NH     =   4.5694430257e-02
Q_NH2    =   8.8144541651e-01
Q_v      =   3.2622106241e-02
P_H2     =   2.9857768311e+00
P_N2     =   9.9525894370e-01
P_NH3    =   1.7965355374e-05
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.3330624802505426e+01     4.3330613998831879e+01     1.0803673546244073e-05     9.9999975066887226e-01    (1):H2+2#<->2H#         1.067    0.064    2.146   1.36e+04   4.75e+04   2.87e-01 
2    :    4.1783901120948857e-06     5.7716559668019529e-07     3.6012245154146908e-06     1.3813109384150499e-01    (2):N2+2#<->2N#         1.845    0.019    2.146   3.95e-03   5.74e-03   6.87e-01 
3    :    3.7925652761957905e-03     3.7853628271649611e-03     7.2024490308293817e-06     9.9810090308107924e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.146   1.25e+01   2.54e+00   4.93e+00 
4    :    7.2870892465374084e-04     7.2150647562291151e-04     7.2024490308293817e-06     9.9011615092507377e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.146   5.28e-01   2.51e-02   2.10e+01 
5    :    7.2070053042853488e-06     4.5562734559668656e-09     7.2024490308293817e-06     6.3220065250370577e-04    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.146   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0803673546244073e-05	   -3.6012245154146908e-06	    7.2024490308293817e-06	
Eapp : 	                     2.146	                     2.146	                     2.146	

Elapsed time: 00:00:02.399. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.63e-07	1.63e-07	1.63e-07	1.63e-07	1.63e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.61e-01	-6.61e-01	-6.61e-01	-6.61e-01	-6.61e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.64e-04	-3.64e-04	-3.64e-04	-3.64e-04	-3.64e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.89e-04	-9.89e-04	-9.89e-04	-9.89e-04	-9.89e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.66e+00	1.66e+00	1.66e+00	1.66e+00	1.66e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.66	  -0.66	  -0.66	  -0.66	  -0.66		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.66	   1.66	   1.66	   1.66	   1.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.63e-07	 1.63e-07	 1.63e-07		(1):H2+2#<->2H#     
  -6.61e-01	-6.61e-01	-6.61e-01		(2):N2+2#<->2N#     
  -3.64e-04	-3.64e-04	-3.64e-04		(3):N#+H#<->NH#+#   
  -9.89e-04	-9.89e-04	-9.89e-04		(4):NH#+H#<->NH2#+# 
   1.66e+00	 1.66e+00	 1.66e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.66	  -0.66	  -0.66		(2):N2+2#<->2N#     
   1.66	   1.66	   1.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.04e-02	-6.04e-02	-6.04e-02	-6.04e-02	-6.04e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.00e-02	-2.00e-02	-2.00e-02	-2.00e-02	-2.00e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.13e-02	-9.13e-02	-9.13e-02	-9.13e-02	-9.13e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.52e-02	-6.52e-02	-6.52e-02	-6.52e-02	-6.52e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -1.76	  -1.76	  -1.76	  -1.76	  -1.76		Q_NH2
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.04e-02	-6.04e-02	-6.04e-02		Q_H  
  -2.00e-02	-2.00e-02	-2.00e-02		Q_N  
  -9.13e-02	-9.13e-02	-9.13e-02		Q_NH 
  -1.76e+00	-1.76e+00	-1.76e+00		Q_NH2
  -6.52e-02	-6.52e-02	-6.52e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -1.76	  -1.76	  -1.76		Q_NH2
  -0.07	  -0.07	  -0.07		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.55e-01	-6.55e-01	-6.55e-01	-6.55e-01	-6.55e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.66e-01	7.66e-01	7.66e-01	7.66e-01	7.66e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		P_H2 
   0.77	   0.77	   0.77	   0.77	   0.77		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.55e-01	-6.55e-01	-6.55e-01		P_H2 
   7.66e-01	 7.66e-01	 7.66e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.65	  -0.65	  -0.65		P_H2
   0.77	   0.77	   0.77		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.41	  -1.41	  -1.41	  -1.41	  -1.41		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.41e+00	-1.41e+00	-1.41e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.41	  -1.41	  -1.41		E1

    
Progress : [=====================================================>>                                             ]
Ratio    :   168/  315; Percent :  53.33%; Used Time :      00:04:57; Left Time :      00:04:25

D:\CATKINAS\Examples/result_map/par1/data135.mat

Run the sample 136 now @ T/K: 600 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.159. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.562
Elapsed time: 00:00:00.290. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8550128260e-02
Q_N      =   6.5039878274e-03
Q_NH     =   3.7286380807e-02
Q_NH2    =   9.0317442216e-01
Q_v      =   2.4485080949e-02
P_H2     =   4.7321539852e+00
P_N2     =   1.5773846617e+00
P_NH3    =   1.7398917389e-05
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.8687936706466083e+01     3.8687926243426553e+01     1.0463039534333887e-05     9.9999972955291949e-01    (1):H2+2#<->2H#         1.067    0.064    2.154   1.36e+04   4.75e+04   2.87e-01 
2    :    3.7306937744018796e-06     2.4301392962391718e-07     3.4876798447779627e-06     6.5139071797142650e-02    (2):N2+2#<->2N#         1.845    0.019    2.154   3.95e-03   5.74e-03   6.87e-01 
3    :    2.3253521664263737e-03     2.3183768067368176e-03     6.9753596895559255e-06     9.9700029965771775e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.154   1.25e+01   2.54e+00   4.93e+00 
4    :    5.6186419393672597e-04     5.5488883424717006e-04     6.9753596895559255e-06     9.8758532797635179e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.154   5.28e-01   2.51e-02   2.10e+01 
5    :    6.9778455416666830e-06     2.4858521107579830e-09     6.9753596895559255e-06     3.5624923135862767e-04    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.154   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0463039534333887e-05	   -3.4876798447779627e-06	    6.9753596895559255e-06	
Eapp : 	                     2.154	                     2.154	                     2.154	

Elapsed time: 00:00:02.237. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.18e-07	2.18e-07	2.18e-07	2.18e-07	2.18e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.84e-01	-7.84e-01	-7.84e-01	-7.84e-01	-7.84e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.89e-04	-2.89e-04	-2.89e-04	-2.89e-04	-2.89e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.65e-04	-2.65e-04	-2.65e-04	-2.65e-04	-2.65e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.78e+00	1.78e+00	1.78e+00	1.78e+00	1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.78	  -0.78	  -0.78	  -0.78	  -0.78		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.78	   1.78	   1.78	   1.78	   1.78		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.18e-07	 2.18e-07	 2.18e-07		(1):H2+2#<->2H#     
  -7.84e-01	-7.84e-01	-7.84e-01		(2):N2+2#<->2N#     
  -2.89e-04	-2.89e-04	-2.89e-04		(3):N#+H#<->NH#+#   
  -2.65e-04	-2.65e-04	-2.65e-04		(4):NH#+H#<->NH2#+# 
   1.78e+00	 1.78e+00	 1.78e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.78	  -0.78	  -0.78		(2):N2+2#<->2N#     
   1.78	   1.78	   1.78		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.71e-02	-5.71e-02	-5.71e-02	-5.71e-02	-5.71e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.127. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e-02	-1.30e-02	-1.30e-02	-1.30e-02	-1.30e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.45e-02	-7.45e-02	-7.45e-02	-7.45e-02	-7.45e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.81e+00	-1.81e+00	-1.81e+00	-1.81e+00	-1.81e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.89e-02	-4.89e-02	-4.89e-02	-4.89e-02	-4.89e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH 
  -1.81	  -1.81	  -1.81	  -1.81	  -1.81		Q_NH2
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.71e-02	-5.71e-02	-5.71e-02		Q_H  
  -1.30e-02	-1.30e-02	-1.30e-02		Q_N  
  -7.45e-02	-7.45e-02	-7.45e-02		Q_NH 
  -1.81e+00	-1.81e+00	-1.81e+00		Q_NH2
  -4.89e-02	-4.89e-02	-4.89e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07		Q_NH 
  -1.81	  -1.81	  -1.81		Q_NH2
  -0.05	  -0.05	  -0.05		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.05e-01	-8.05e-01	-8.05e-01	-8.05e-01	-8.05e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.38e-01	8.38e-01	8.38e-01	8.38e-01	8.38e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.80	  -0.80	  -0.80	  -0.80	  -0.80		P_H2 
   0.84	   0.84	   0.84	   0.84	   0.84		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.05e-01	-8.05e-01	-8.05e-01		P_H2 
   8.38e-01	 8.38e-01	 8.38e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.80	  -0.80	  -0.80		P_H2
   0.84	   0.84	   0.84		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.54	  -1.54	  -1.54	  -1.54	  -1.54		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.54e+00	-1.54e+00	-1.54e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.54	  -1.54	  -1.54		E1

    
Progress : [===================================>>                                                               ]
Ratio    :   111/  315; Percent :  35.23%; Used Time :      00:03:19; Left Time :      00:06:14

D:\CATKINAS\Examples/result_map/par1/data136.mat

Run the sample 137 now @ T/K: 600 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.160. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.588
Elapsed time: 00:00:00.244. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.7940754235e-02
Q_N      =   4.1945762158e-03
Q_NH     =   3.0220667665e-02
Q_NH2    =   9.1860995377e-01
Q_v      =   1.9034048116e-02
P_H2     =   7.4999740185e+00
P_N2     =   2.4999913395e+00
P_NH3    =   1.7321002695e-05
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7054051149723385e+01     3.7054040733538748e+01     1.0416184635016806e-05     9.9999971889215045e-01    (1):H2+2#<->2H#         1.067    0.064    2.159   1.36e+04   4.75e+04   2.87e-01 
2    :    3.5731375128500360e-06     1.0107596784443398e-07     3.4720615450056018e-06     2.8287735213362364e-02    (2):N2+2#<->2N#         1.845    0.019    2.159   3.95e-03   5.74e-03   6.87e-01 
3    :    1.4676657735687411e-03     1.4607216504787300e-03     6.9441230900112035e-06     9.9526859369819187e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.159   1.25e+01   2.54e+00   4.93e+00 
4    :    4.4567188995054893e-04     4.3872776686053772e-04     6.9441230900112035e-06     9.8441875458920747e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.159   5.28e-01   2.51e-02   2.10e+01 
5    :    6.9456185862612922e-06     1.4954962500881742e-09     6.9441230900112035e-06     2.1531505531362246e-04    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.159   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0416184635016806e-05	   -3.4720615450056018e-06	    6.9441230900112035e-06	
Eapp : 	                     2.159	                     2.159	                     2.159	

Elapsed time: 00:00:02.387. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.50e-07	2.50e-07	2.50e-07	2.50e-07	2.50e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.55e-01	-8.55e-01	-8.55e-01	-8.55e-01	-8.55e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.96e-04	-1.96e-04	-1.96e-04	-1.96e-04	-1.96e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.99e-04	2.99e-04	2.99e-04	2.99e-04	2.99e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.85e+00	1.85e+00	1.85e+00	1.85e+00	1.85e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.85	   1.85	   1.85	   1.85	   1.85		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.50e-07	 2.50e-07	 2.50e-07		(1):H2+2#<->2H#     
  -8.55e-01	-8.55e-01	-8.55e-01		(2):N2+2#<->2N#     
  -1.96e-04	-1.96e-04	-1.96e-04		(3):N#+H#<->NH#+#   
   2.99e-04	 2.99e-04	 2.99e-04		(4):NH#+H#<->NH2#+# 
   1.85e+00	 1.85e+00	 1.85e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.86	  -0.86	  -0.86		(2):N2+2#<->2N#     
   1.85	   1.85	   1.85		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.59e-02	-5.59e-02	-5.59e-02	-5.59e-02	-5.59e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.39e-03	-8.39e-03	-8.39e-03	-8.39e-03	-8.39e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.04e-02	-6.04e-02	-6.04e-02	-6.04e-02	-6.04e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.84e+00	-1.84e+00	-1.84e+00	-1.84e+00	-1.84e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.81e-02	-3.81e-02	-3.81e-02	-3.81e-02	-3.81e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH 
  -1.84	  -1.84	  -1.84	  -1.84	  -1.84		Q_NH2
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.59e-02	-5.59e-02	-5.59e-02		Q_H  
  -8.39e-03	-8.39e-03	-8.39e-03		Q_N  
  -6.04e-02	-6.04e-02	-6.04e-02		Q_NH 
  -1.84e+00	-1.84e+00	-1.84e+00		Q_NH2
  -3.81e-02	-3.81e-02	-3.81e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.06	  -0.06	  -0.06		Q_NH 
  -1.84	  -1.84	  -1.84		Q_NH2
  -0.04	  -0.04	  -0.04		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.89e-01	-8.89e-01	-8.89e-01	-8.89e-01	-8.89e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.80e-01	8.80e-01	8.80e-01	8.80e-01	8.80e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.89	  -0.89	  -0.89	  -0.89	  -0.89		P_H2 
   0.88	   0.88	   0.88	   0.88	   0.88		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.89e-01	-8.89e-01	-8.89e-01		P_H2 
   8.80e-01	 8.80e-01	 8.80e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.89	  -0.89	  -0.89		P_H2
   0.88	   0.88	   0.88		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.61e+00	-1.61e+00	-1.61e+00	-1.61e+00	-1.61e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.61	  -1.61	  -1.61	  -1.61	  -1.61		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.61e+00	-1.61e+00	-1.61e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.61	  -1.61	  -1.61		E1

    
Progress : [=====================================================================>>                             ]
Ratio    :   220/  315; Percent :  69.84%; Used Time :      00:06:17; Left Time :      00:02:46

D:\CATKINAS\Examples/result_map/par1/data137.mat

Run the sample 138 now @ T/K: 600 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.156. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.531
Elapsed time: 00:00:00.249. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.7818451777e-02
Q_N      =   2.6976751070e-03
Q_NH     =   2.4401609899e-02
Q_NH2    =   9.3002917105e-01
Q_v      =   1.5053092163e-02
P_H2     =   1.1886672752e+01
P_N2     =   3.9622242508e+00
P_NH3    =   1.7460967729e-05
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.6730374793453699e+01     3.6730364293099477e+01     1.0500354221530300e-05     9.9999971412341204e-01    (1):H2+2#<->2H#         1.067    0.064    2.163   1.36e+04   4.75e+04   2.87e-01 
2    :    3.5419252676373167e-06     4.1807193793883778e-08     3.5001180738434330e-06     1.1803522275265781e-02    (2):N2+2#<->2N#         1.845    0.019    2.163   3.95e-03   5.74e-03   6.87e-01 
3    :    9.3977427255712237e-04     9.3277403640943551e-04     7.0002361476868661e-06     9.9255115153489015e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.163   1.25e+01   2.54e+00   4.93e+00 
4    :    3.5828159423083707e-04     3.5128135808315015e-04     7.0002361476868661e-06     9.8046163615321891e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.163   5.28e-01   2.51e-02   2.10e+01 
5    :    7.0011790565638955e-06     9.4290887702975218e-10     7.0002361476868661e-06     1.3467858333743600e-04    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.163   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0500354221530300e-05	   -3.5001180738434330e-06	    7.0002361476868661e-06	
Eapp : 	                     2.163	                     2.163	                     2.163	

Elapsed time: 00:00:02.210. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.104. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.65e-07	2.65e-07	2.65e-07	2.65e-07	2.65e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.92e-01	-8.92e-01	-8.92e-01	-8.92e-01	-8.92e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e-04	-1.19e-04	-1.19e-04	-1.19e-04	-1.19e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-04	6.44e-04	6.44e-04	6.44e-04	6.44e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.89e+00	1.89e+00	1.89e+00	1.89e+00	1.89e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.89	  -0.89	  -0.89	  -0.89	  -0.89		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.89	   1.89	   1.89	   1.89	   1.89		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.65e-07	 2.65e-07	 2.65e-07		(1):H2+2#<->2H#     
  -8.92e-01	-8.92e-01	-8.92e-01		(2):N2+2#<->2N#     
  -1.19e-04	-1.19e-04	-1.19e-04		(3):N#+H#<->NH#+#   
   6.44e-04	 6.44e-04	 6.44e-04		(4):NH#+H#<->NH2#+# 
   1.89e+00	 1.89e+00	 1.89e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.89	  -0.89	  -0.89		(2):N2+2#<->2N#     
   1.89	   1.89	   1.89		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.56e-02	-5.56e-02	-5.56e-02	-5.56e-02	-5.56e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.39e-03	-5.39e-03	-5.39e-03	-5.39e-03	-5.39e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.88e-02	-4.88e-02	-4.88e-02	-4.88e-02	-4.88e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.01e-02	-3.01e-02	-3.01e-02	-3.01e-02	-3.01e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -1.86	  -1.86	  -1.86	  -1.86	  -1.86		Q_NH2
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.56e-02	-5.56e-02	-5.56e-02		Q_H  
  -5.39e-03	-5.39e-03	-5.39e-03		Q_N  
  -4.88e-02	-4.88e-02	-4.88e-02		Q_NH 
  -1.86e+00	-1.86e+00	-1.86e+00		Q_NH2
  -3.01e-02	-3.01e-02	-3.01e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.05	  -0.05	  -0.05		Q_NH 
  -1.86	  -1.86	  -1.86		Q_NH2
  -0.03	  -0.03	  -0.03		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.27e-01	-9.27e-01	-9.27e-01	-9.27e-01	-9.27e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.03e-01	9.03e-01	9.03e-01	9.03e-01	9.03e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.93	  -0.93	  -0.93	  -0.93	  -0.93		P_H2 
   0.90	   0.90	   0.90	   0.90	   0.90		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.27e-01	-9.27e-01	-9.27e-01		P_H2 
   9.03e-01	 9.03e-01	 9.03e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.93	  -0.93	  -0.93		P_H2
   0.90	   0.90	   0.90		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.65	  -1.65	  -1.65	  -1.65	  -1.65		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.65e+00	-1.65e+00	-1.65e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.65	  -1.65	  -1.65		E1

    
Progress : [==============================>>                                                                    ]
Ratio    :    96/  315; Percent :  30.47%; Used Time :      00:02:54; Left Time :      00:06:46

D:\CATKINAS\Examples/result_map/par1/data138.mat

Run the sample 139 now @ T/K: 600 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.170. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.618
Elapsed time: 00:00:00.253. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.7884108063e-02
Q_N      =   1.7341614268e-03
Q_NH     =   1.9663279928e-02
Q_NH2    =   9.3873313844e-01
Q_v      =   1.1985312147e-02
P_H2     =   1.8839121736e+01
P_N2     =   6.2797072453e+00
P_NH3    =   1.7666849159e-05
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.6903959355241319e+01     3.6903948731077925e+01     1.0624163392417362e-05     9.9999971211318306e-01    (1):H2+2#<->2H#         1.067    0.064    2.165   1.36e+04   4.75e+04   2.87e-01 
2    :    3.5586640988886899e-06     1.7276301416236174e-08     3.5413877974724536e-06     4.8547154033535414e-03    (2):N2+2#<->2N#         1.845    0.019    2.165   3.95e-03   5.74e-03   6.87e-01 
3    :    6.0554612626347569e-04     5.9846335066853081e-04     7.0827755949449071e-06     9.8830349119950744e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.165   1.25e+01   2.54e+00   4.93e+00 
4    :    2.8939150692528138e-04     2.8230873133033651e-04     7.0827755949449071e-06     9.7552528175343578e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.165   5.28e-01   2.51e-02   2.10e+01 
5    :    7.0833803893614922e-06     6.0479441658449130e-10     7.0827755949449071e-06     8.5382173953671932e-05    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.165   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0624163392417362e-05	   -3.5413877974724536e-06	    7.0827755949449071e-06	
Eapp : 	                     2.165	                     2.165	                     2.165	

Elapsed time: 00:00:02.328. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.71e-07	2.71e-07	2.71e-07	2.71e-07	2.71e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.11e-01	-9.11e-01	-9.11e-01	-9.11e-01	-9.11e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.34e-05	-6.34e-05	-6.34e-05	-6.34e-05	-6.34e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.31e-04	8.31e-04	8.31e-04	8.31e-04	8.31e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.91e+00	1.91e+00	1.91e+00	1.91e+00	1.91e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.91	  -0.91	  -0.91	  -0.91	  -0.91		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.91	   1.91	   1.91	   1.91	   1.91		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.71e-07	 2.71e-07	 2.71e-07		(1):H2+2#<->2H#     
  -9.11e-01	-9.11e-01	-9.11e-01		(2):N2+2#<->2N#     
  -6.34e-05	-6.34e-05	-6.34e-05		(3):N#+H#<->NH#+#   
   8.31e-04	 8.31e-04	 8.31e-04		(4):NH#+H#<->NH2#+# 
   1.91e+00	 1.91e+00	 1.91e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.91	  -0.91	  -0.91		(2):N2+2#<->2N#     
   1.91	   1.91	   1.91		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.58e-02	-5.58e-02	-5.58e-02	-5.58e-02	-5.58e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.47e-03	-3.47e-03	-3.47e-03	-3.47e-03	-3.47e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.93e-02	-3.93e-02	-3.93e-02	-3.93e-02	-3.93e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.88e+00	-1.88e+00	-1.88e+00	-1.88e+00	-1.88e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.40e-02	-2.40e-02	-2.40e-02	-2.40e-02	-2.40e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -1.88	  -1.88	  -1.88	  -1.88	  -1.88		Q_NH2
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.58e-02	-5.58e-02	-5.58e-02		Q_H  
  -3.47e-03	-3.47e-03	-3.47e-03		Q_N  
  -3.93e-02	-3.93e-02	-3.93e-02		Q_NH 
  -1.88e+00	-1.88e+00	-1.88e+00		Q_NH2
  -2.40e-02	-2.40e-02	-2.40e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.04	  -0.04	  -0.04		Q_NH 
  -1.88	  -1.88	  -1.88		Q_NH2
  -0.02	  -0.02	  -0.02		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.42e-01	-9.42e-01	-9.42e-01	-9.42e-01	-9.42e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.16e-01	9.16e-01	9.16e-01	9.16e-01	9.16e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		P_H2 
   0.92	   0.92	   0.92	   0.92	   0.92		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.42e-01	-9.42e-01	-9.42e-01		P_H2 
   9.16e-01	 9.16e-01	 9.16e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		P_H2
   0.92	   0.92	   0.92		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.67e+00	-1.67e+00	-1.67e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.67	  -1.67	  -1.67		E1

    
Progress : [================================================================>>                                  ]
Ratio    :   202/  315; Percent :  64.12%; Used Time :      00:05:49; Left Time :      00:03:19

D:\CATKINAS\Examples/result_map/par1/data139.mat

Run the sample 140 now @ T/K: 600 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.165. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.596
Elapsed time: 00:00:00.278. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8005079914e-02
Q_N      =   1.1164952934e-03
Q_NH     =   1.5831154157e-02
Q_NH2    =   9.4548569867e-01
Q_v      =   9.5615719666e-03
P_H2     =   2.9858010984e+01
P_N2     =   9.9526703279e+00
P_NH3    =   1.7871683154e-05
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7224860759358990e+01     3.7224850012016311e+01     1.0747342676849494e-05     9.9999971128588638e-01    (1):H2+2#<->2H#         1.067    0.064    2.168   1.36e+04   4.75e+04   2.87e-01 
2    :    3.5896087543150544e-06     7.1611953652229785e-09     3.5824475589498315e-06     1.9949793571832960e-03    (2):N2+2#<->2N#         1.845    0.019    2.168   3.95e-03   5.74e-03   6.87e-01 
3    :    3.9155670401103132e-04     3.8439180889313166e-04     7.1648951178996631e-06     9.8170151335808109e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.168   1.25e+01   2.54e+00   4.93e+00 
4    :    2.3400355560223971e-04     2.2683866048434006e-04     7.1648951178996631e-06     9.6938125534263853e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.168   5.28e-01   2.51e-02   2.10e+01 
5    :    7.1652844982451069e-06     3.8938034544378559e-10     7.1648951178996631e-06     5.4342621781333468e-05    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.168   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0747342676849494e-05	   -3.5824475589498315e-06	    7.1648951178996631e-06	
Eapp : 	                     2.168	                     2.168	                     2.168	

Elapsed time: 00:00:02.387. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.73e-07	2.73e-07	2.73e-07	2.73e-07	2.73e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.21e-01	-9.21e-01	-9.21e-01	-9.21e-01	-9.21e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.65e-05	-2.65e-05	-2.65e-05	-2.65e-05	-2.65e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.26e-04	9.26e-04	9.26e-04	9.26e-04	9.26e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.92e+00	1.92e+00	1.92e+00	1.92e+00	1.92e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.92	  -0.92	  -0.92	  -0.92	  -0.92		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.92	   1.92	   1.92	   1.92	   1.92		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.73e-07	 2.73e-07	 2.73e-07		(1):H2+2#<->2H#     
  -9.21e-01	-9.21e-01	-9.21e-01		(2):N2+2#<->2N#     
  -2.65e-05	-2.65e-05	-2.65e-05		(3):N#+H#<->NH#+#   
   9.26e-04	 9.26e-04	 9.26e-04		(4):NH#+H#<->NH2#+# 
   1.92e+00	 1.92e+00	 1.92e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.92	  -0.92	  -0.92		(2):N2+2#<->2N#     
   1.92	   1.92	   1.92		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.60e-02	-5.60e-02	-5.60e-02	-5.60e-02	-5.60e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.23e-03	-2.23e-03	-2.23e-03	-2.23e-03	-2.23e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.17e-02	-3.17e-02	-3.17e-02	-3.17e-02	-3.17e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.91e-02	-1.91e-02	-1.91e-02	-1.91e-02	-1.91e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -1.89	  -1.89	  -1.89	  -1.89	  -1.89		Q_NH2
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.60e-02	-5.60e-02	-5.60e-02		Q_H  
  -2.23e-03	-2.23e-03	-2.23e-03		Q_N  
  -3.17e-02	-3.17e-02	-3.17e-02		Q_NH 
  -1.89e+00	-1.89e+00	-1.89e+00		Q_NH2
  -1.91e-02	-1.91e-02	-1.91e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.89	  -1.89	  -1.89		Q_NH2
  -0.02	  -0.02	  -0.02		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.46e-01	-9.46e-01	-9.46e-01	-9.46e-01	-9.46e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.23e-01	9.23e-01	9.23e-01	9.23e-01	9.23e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		P_H2 
   0.92	   0.92	   0.92	   0.92	   0.92		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.46e-01	-9.46e-01	-9.46e-01		P_H2 
   9.23e-01	 9.23e-01	 9.23e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		P_H2
   0.92	   0.92	   0.92		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.68e+00	-1.68e+00	-1.68e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.68	  -1.68	  -1.68		E1

    
Progress : [================================================>>                                                  ]
Ratio    :   154/  315; Percent :  48.88%; Used Time :      00:04:32; Left Time :      00:04:50

D:\CATKINAS\Examples/result_map/par1/data140.mat

Run the sample 141 now @ T/K: 600 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.159. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.569
Elapsed time: 00:00:00.245. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8129339784e-02
Q_N      =   7.2149753893e-04
Q_NH     =   1.2745738030e-02
Q_NH2    =   9.5077469981e-01
Q_v      =   7.6287248343e-03
P_H2     =   4.7321773758e+01
P_N2     =   1.5773924586e+01
P_NH3    =   1.8051754095e-05
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7555930582913078e+01     3.7555919727282664e+01     1.0855630412888575e-05     9.9999971094763873e-01    (1):H2+2#<->2H#         1.067    0.064    2.169   1.36e+04   4.75e+04   2.87e-01 
2    :    3.6215339546429167e-06     2.9904836800586695e-09     3.6185434709628584e-06     8.2575055694970856e-04    (2):N2+2#<->2N#         1.845    0.019    2.169   3.95e-03   5.74e-03   6.87e-01 
3    :    2.5415306076544364e-04     2.4691597382351792e-04     7.2370869419257169e-06     9.7152469098688221e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.169   1.25e+01   2.54e+00   4.93e+00 
4    :    1.8923331144068400e-04     1.8199622449875828e-04     7.2370869419257169e-06     9.6175574539795439e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.169   5.28e-01   2.51e-02   2.10e+01 
5    :    7.2373373067335980e-06     2.5036480788171037e-10     7.2370869419257169e-06     3.4593497203560163e-05    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.169   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0855630412888575e-05	   -3.6185434709628584e-06	    7.2370869419257169e-06	
Eapp : 	                     2.169	                     2.169	                     2.169	

Elapsed time: 00:00:02.402. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.74e-07	2.74e-07	2.74e-07	2.74e-07	2.74e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.27e-01	-9.27e-01	-9.27e-01	-9.27e-01	-9.27e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.53e-06	-2.53e-06	-2.53e-06	-2.53e-06	-2.53e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.72e-04	9.72e-04	9.72e-04	9.72e-04	9.72e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.93e+00	1.93e+00	1.93e+00	1.93e+00	1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.93	  -0.93	  -0.93	  -0.93	  -0.93		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.93	   1.93	   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.74e-07	 2.74e-07	 2.74e-07		(1):H2+2#<->2H#     
  -9.27e-01	-9.27e-01	-9.27e-01		(2):N2+2#<->2N#     
  -2.53e-06	-2.53e-06	-2.53e-06		(3):N#+H#<->NH#+#   
   9.72e-04	 9.72e-04	 9.72e-04		(4):NH#+H#<->NH2#+# 
   1.93e+00	 1.93e+00	 1.93e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.93	  -0.93	  -0.93		(2):N2+2#<->2N#     
   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.144. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.63e-02	-5.63e-02	-5.63e-02	-5.63e-02	-5.63e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e-03	-1.44e-03	-1.44e-03	-1.44e-03	-1.44e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.55e-02	-2.55e-02	-2.55e-02	-2.55e-02	-2.55e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.90e+00	-1.90e+00	-1.90e+00	-1.90e+00	-1.90e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.53e-02	-1.53e-02	-1.53e-02	-1.53e-02	-1.53e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -1.90	  -1.90	  -1.90	  -1.90	  -1.90		Q_NH2
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.63e-02	-5.63e-02	-5.63e-02		Q_H  
  -1.44e-03	-1.44e-03	-1.44e-03		Q_N  
  -2.55e-02	-2.55e-02	-2.55e-02		Q_NH 
  -1.90e+00	-1.90e+00	-1.90e+00		Q_NH2
  -1.53e-02	-1.53e-02	-1.53e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.90	  -1.90	  -1.90		Q_NH2
  -0.02	  -0.02	  -0.02		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.47e-01	-9.47e-01	-9.47e-01	-9.47e-01	-9.47e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.28e-01	9.28e-01	9.28e-01	9.28e-01	9.28e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		P_H2 
   0.93	   0.93	   0.93	   0.93	   0.93		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.47e-01	-9.47e-01	-9.47e-01		P_H2 
   9.28e-01	 9.28e-01	 9.28e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		P_H2
   0.93	   0.93	   0.93		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.68e+00	-1.68e+00	-1.68e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.68	  -1.68	  -1.68		E1

    
Progress : [=======================================================================================>>           ]
Ratio    :   276/  315; Percent :  87.61%; Used Time :      00:07:49; Left Time :      00:01:07

D:\CATKINAS\Examples/result_map/par1/data141.mat

Run the sample 142 now @ T/K: 600 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.443. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8239346346e-02
Q_N      =   4.6924219807e-04
Q_NH     =   1.0269338633e-02
Q_NH2    =   9.5493866396e-01
Q_v      =   6.0834088603e-03
P_H2     =   7.4999972697e+01
P_N2     =   2.4999990899e+01
P_NH3    =   1.8201946805e-05
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7850247997882363e+01     3.7850237051931835e+01     1.0945950530546156e-05     9.9999971080901418e-01    (1):H2+2#<->2H#         1.067    0.064    2.170   1.36e+04   4.75e+04   2.87e-01 
2    :    3.6499151049755077e-06     1.2649281267892737e-09     3.6486501768487181e-06     3.4656371186961120e-04    (2):N2+2#<->2N#         1.845    0.019    2.170   3.95e-03   5.74e-03   6.87e-01 
3    :    1.6594059828500200e-04     1.5864329793130455e-04     7.2973003536974362e-06     9.5602462309335312e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.170   1.25e+01   2.54e+00   4.93e+00 
4    :    1.5306298450258189e-04     1.4576568414888447e-04     7.2973003536974362e-06     9.5232485256045463e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.170   5.28e-01   2.51e-02   2.10e+01 
5    :    7.2974608857749965e-06     1.6053207755994422e-10     7.2973003536974362e-06     2.1998347106302521e-05    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.170   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0945950530546156e-05	   -3.6486501768487181e-06	    7.2973003536974362e-06	
Eapp : 	                     2.170	                     2.170	                     2.170	

Elapsed time: 00:00:01.881. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.74e-07	2.74e-07	2.74e-07	2.74e-07	2.74e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.31e-01	-9.31e-01	-9.31e-01	-9.31e-01	-9.31e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.29e-05	1.29e-05	1.29e-05	1.29e-05	1.29e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.93e-04	9.93e-04	9.93e-04	9.93e-04	9.93e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.93e+00	1.93e+00	1.93e+00	1.93e+00	1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.93	  -0.93	  -0.93	  -0.93	  -0.93		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.93	   1.93	   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.74e-07	 2.74e-07	 2.74e-07		(1):H2+2#<->2H#     
  -9.31e-01	-9.31e-01	-9.31e-01		(2):N2+2#<->2N#     
   1.29e-05	 1.29e-05	 1.29e-05		(3):N#+H#<->NH#+#   
   9.93e-04	 9.93e-04	 9.93e-04		(4):NH#+H#<->NH2#+# 
   1.93e+00	 1.93e+00	 1.93e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.93	  -0.93	  -0.93		(2):N2+2#<->2N#     
   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.135. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.65e-02	-5.65e-02	-5.65e-02	-5.65e-02	-5.65e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.38e-04	-9.38e-04	-9.38e-04	-9.38e-04	-9.38e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.05e-02	-2.05e-02	-2.05e-02	-2.05e-02	-2.05e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.22e-02	-1.22e-02	-1.22e-02	-1.22e-02	-1.22e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.91	  -1.91	  -1.91	  -1.91	  -1.91		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.65e-02	-5.65e-02	-5.65e-02		Q_H  
  -9.38e-04	-9.38e-04	-9.38e-04		Q_N  
  -2.05e-02	-2.05e-02	-2.05e-02		Q_NH 
  -1.91e+00	-1.91e+00	-1.91e+00		Q_NH2
  -1.22e-02	-1.22e-02	-1.22e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.91	  -1.91	  -1.91		Q_NH2
  -0.01	  -0.01	  -0.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.47e-01	-9.47e-01	-9.47e-01	-9.47e-01	-9.47e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.31e-01	9.31e-01	9.31e-01	9.31e-01	9.31e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		P_H2 
   0.93	   0.93	   0.93	   0.93	   0.93		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.47e-01	-9.47e-01	-9.47e-01		P_H2 
   9.31e-01	 9.31e-01	 9.31e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		P_H2
   0.93	   0.93	   0.93		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.69e+00	-1.69e+00	-1.69e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.69	  -1.69	  -1.69		E1

    
Progress : [=================================================================================================>> ]
Ratio    :   306/  315; Percent :  97.14%; Used Time :      00:08:40; Left Time :      00:00:15

D:\CATKINAS\Examples/result_map/par1/data142.mat

Run the sample 143 now @ T/K: 600 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.188. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.609
Elapsed time: 00:00:00.223. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8331183794e-02
Q_N      =   3.0823894009e-04
Q_NH     =   8.2863543617e-03
Q_NH2    =   9.5822628489e-01
Q_v      =   4.8479380191e-03
P_H2     =   1.1886696195e+02
P_N2     =   3.9622320650e+01
P_NH3    =   1.8324157291e-05
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.8096834618045115e+01     3.8096823598601901e+01     1.1019443215157525e-05     9.9999971075173766e-01    (1):H2+2#<->2H#         1.067    0.064    2.171   1.36e+04   4.75e+04   2.87e-01 
2    :    3.6736935549784571e-06     5.4581659261540871e-10     3.6731477383858415e-06     1.4857433927109617e-04    (2):N2+2#<->2N#         1.845    0.019    2.171   3.95e-03   5.74e-03   6.87e-01 
3    :    1.0935865880666403e-04     1.0201236332989233e-04     7.3462954767716830e-06     9.3282383345831577e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.171   1.25e+01   2.54e+00   4.93e+00 
4    :    1.2390855304190241e-04     1.1656225756513074e-04     7.3462954767716830e-06     9.4071195816250575e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.171   5.28e-01   2.51e-02   2.10e+01 
5    :    7.3463981100265128e-06     1.0263325482993974e-10     7.3462954767716830e-06     1.3970554453054183e-05    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.171   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1019443215157525e-05	   -3.6731477383858415e-06	    7.3462954767716830e-06	
Eapp : 	                     2.171	                     2.171	                     2.171	

Elapsed time: 00:00:02.388. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.74e-07	2.74e-07	2.74e-07	2.74e-07	2.74e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.33e-01	-9.33e-01	-9.33e-01	-9.33e-01	-9.33e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.28e-05	2.28e-05	2.28e-05	2.28e-05	2.28e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-03	1.00e-03	1.00e-03	1.00e-03	1.00e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.93e+00	1.93e+00	1.93e+00	1.93e+00	1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.93	  -0.93	  -0.93	  -0.93	  -0.93		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.93	   1.93	   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.74e-07	 2.74e-07	 2.74e-07		(1):H2+2#<->2H#     
  -9.33e-01	-9.33e-01	-9.33e-01		(2):N2+2#<->2N#     
   2.28e-05	 2.28e-05	 2.28e-05		(3):N#+H#<->NH#+#   
   1.00e-03	 1.00e-03	 1.00e-03		(4):NH#+H#<->NH2#+# 
   1.93e+00	 1.93e+00	 1.93e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.93	  -0.93	  -0.93		(2):N2+2#<->2N#     
   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.67e-02	-5.67e-02	-5.67e-02	-5.67e-02	-5.67e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.16e-04	-6.16e-04	-6.16e-04	-6.16e-04	-6.16e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.66e-02	-1.66e-02	-1.66e-02	-1.66e-02	-1.66e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.70e-03	-9.70e-03	-9.70e-03	-9.70e-03	-9.70e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.92	  -1.92	  -1.92	  -1.92	  -1.92		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.67e-02	-5.67e-02	-5.67e-02		Q_H  
  -6.16e-04	-6.16e-04	-6.16e-04		Q_N  
  -1.66e-02	-1.66e-02	-1.66e-02		Q_NH 
  -1.92e+00	-1.92e+00	-1.92e+00		Q_NH2
  -9.70e-03	-9.70e-03	-9.70e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.92	  -1.92	  -1.92		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.46e-01	-9.46e-01	-9.46e-01	-9.46e-01	-9.46e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.33e-01	9.33e-01	9.33e-01	9.33e-01	9.33e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		P_H2 
   0.93	   0.93	   0.93	   0.93	   0.93		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.46e-01	-9.46e-01	-9.46e-01		P_H2 
   9.33e-01	 9.33e-01	 9.33e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		P_H2
   0.93	   0.93	   0.93		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.69e+00	-1.69e+00	-1.69e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.69	  -1.69	  -1.69		E1

    
Progress : [=================================================================================>>                 ]
Ratio    :   256/  315; Percent :  81.26%; Used Time :      00:07:17; Left Time :      00:01:42

D:\CATKINAS\Examples/result_map/par1/data143.mat

Run the sample 144 now @ T/K: 600 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.164. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.602
Elapsed time: 00:00:00.254. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8405849790e-02
Q_N      =   2.0546834453e-04
Q_NH     =   6.7012648118e-03
Q_NH2    =   9.6082641436e-01
Q_v      =   3.8610026976e-03
P_H2     =   1.8839145473e+02
P_N2     =   6.2797151576e+01
P_NH3    =   1.8422397496e-05
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.8297905388691952e+01     3.8297894310170861e+01     1.1078521094757596e-05     9.9999971072775440e-01    (1):H2+2#<->2H#         1.067    0.064    2.172   1.36e+04   4.75e+04   2.87e-01 
2    :    3.6930828927443290e-06     2.4252782512997450e-10     3.6928403649191988e-06     6.5670831707151893e-05    (2):N2+2#<->2N#         1.845    0.019    2.172   3.95e-03   5.74e-03   6.87e-01 
3    :    7.3089275871240935e-05     6.5703595141402540e-05     7.3856807298383976e-06     8.9894987134843807e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.172   1.25e+01   2.54e+00   4.93e+00 
4    :    1.0047028369257313e-04     9.3084602962734733e-05     7.3856807298383976e-06     9.2648890340115209e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.172   5.28e-01   2.51e-02   2.10e+01 
5    :    7.3857461778312667e-06     6.5447992869166693e-11     7.3856807298383976e-06     8.8613921049185959e-06    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.172   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1078521094757596e-05	   -3.6928403649191988e-06	    7.3856807298383976e-06	
Eapp : 	                     2.172	                     2.172	                     2.172	

Elapsed time: 00:00:02.284. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.74e-07	2.74e-07	2.74e-07	2.74e-07	2.74e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.35e-01	-9.35e-01	-9.35e-01	-9.35e-01	-9.35e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.91e-05	2.91e-05	2.91e-05	2.91e-05	2.91e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-03	1.00e-03	1.00e-03	1.00e-03	1.00e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.93e+00	1.93e+00	1.93e+00	1.93e+00	1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.93	   1.93	   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.74e-07	 2.74e-07	 2.74e-07		(1):H2+2#<->2H#     
  -9.35e-01	-9.35e-01	-9.35e-01		(2):N2+2#<->2N#     
   2.91e-05	 2.91e-05	 2.91e-05		(3):N#+H#<->NH#+#   
   1.00e-03	 1.00e-03	 1.00e-03		(4):NH#+H#<->NH2#+# 
   1.93e+00	 1.93e+00	 1.93e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		(2):N2+2#<->2N#     
   1.93	   1.93	   1.93		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.68e-02	-5.68e-02	-5.68e-02	-5.68e-02	-5.68e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.11e-04	-4.11e-04	-4.11e-04	-4.11e-04	-4.11e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.34e-02	-1.34e-02	-1.34e-02	-1.34e-02	-1.34e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.72e-03	-7.72e-03	-7.72e-03	-7.72e-03	-7.72e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.92	  -1.92	  -1.92	  -1.92	  -1.92		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.68e-02	-5.68e-02	-5.68e-02		Q_H  
  -4.11e-04	-4.11e-04	-4.11e-04		Q_N  
  -1.34e-02	-1.34e-02	-1.34e-02		Q_NH 
  -1.92e+00	-1.92e+00	-1.92e+00		Q_NH2
  -7.72e-03	-7.72e-03	-7.72e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH 
  -1.92	  -1.92	  -1.92		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.46e-01	-9.46e-01	-9.46e-01	-9.46e-01	-9.46e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.35e-01	9.35e-01	9.35e-01	9.35e-01	9.35e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		P_H2 
   0.94	   0.94	   0.94	   0.94	   0.94		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.46e-01	-9.46e-01	-9.46e-01		P_H2 
   9.35e-01	 9.35e-01	 9.35e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		P_H2
   0.94	   0.94	   0.94		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.69e+00	-1.69e+00	-1.69e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.69	  -1.69	  -1.69		E1

    
Progress : [============================================>>                                                      ]
Ratio    :   139/  315; Percent :  44.12%; Used Time :      00:04:08; Left Time :      00:05:21

D:\CATKINAS\Examples/result_map/par1/data144.mat

Run the sample 145 now @ T/K: 600 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.178. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.622
Elapsed time: 00:00:00.253. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8465796599e-02
Q_N      =   1.3982131836e-04
Q_NH     =   5.4359448343e-03
Q_NH2    =   9.6288506158e-01
Q_v      =   3.0733756707e-03
P_H2     =   2.9858035016e+02
P_N2     =   9.9526783387e+01
P_NH3    =   1.8500890363e-05
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.8459721336242986e+01     3.8459710210519304e+01     1.1125723684871446e-05     9.9999971071751692e-01    (1):H2+2#<->2H#         1.067    0.064    2.173   1.36e+04   4.75e+04   2.87e-01 
2    :    3.7086868716462765e-06     1.1231002246129346e-10     3.7085745616238155e-06     3.0282961691893748e-05    (2):N2+2#<->2N#         1.845    0.019    2.173   3.95e-03   5.74e-03   6.87e-01 
3    :    4.9842255337403946e-05     4.2425106214156320e-05     7.4171491232476310e-06     8.5118753007788839e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.173   1.25e+01   2.54e+00   4.93e+00 
4    :    8.1671671642282858e-05     7.4254522519035226e-05     7.4171491232476310e-06     9.0918333157506181e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.173   5.28e-01   2.51e-02   2.10e+01 
5    :    7.4171907693057634e-06     4.1646058132878234e-11     7.4171491232476310e-06     5.6148020764438600e-06    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.173   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1125723684871446e-05	   -3.7085745616238155e-06	    7.4171491232476310e-06	
Eapp : 	                     2.173	                     2.173	                     2.173	

Elapsed time: 00:00:02.310. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.73e-07	2.73e-07	2.73e-07	2.73e-07	2.73e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.37e-01	-9.37e-01	-9.37e-01	-9.37e-01	-9.37e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.32e-05	3.32e-05	3.32e-05	3.32e-05	3.32e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-03	1.00e-03	1.00e-03	1.00e-03	1.00e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.94e+00	1.94e+00	1.94e+00	1.94e+00	1.94e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.94	   1.94	   1.94	   1.94	   1.94		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.73e-07	 2.73e-07	 2.73e-07		(1):H2+2#<->2H#     
  -9.37e-01	-9.37e-01	-9.37e-01		(2):N2+2#<->2N#     
   3.32e-05	 3.32e-05	 3.32e-05		(3):N#+H#<->NH#+#   
   1.00e-03	 1.00e-03	 1.00e-03		(4):NH#+H#<->NH2#+# 
   1.94e+00	 1.94e+00	 1.94e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		(2):N2+2#<->2N#     
   1.94	   1.94	   1.94		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.69e-02	-5.69e-02	-5.69e-02	-5.69e-02	-5.69e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.80e-04	-2.80e-04	-2.80e-04	-2.80e-04	-2.80e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.09e-02	-1.09e-02	-1.09e-02	-1.09e-02	-1.09e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.15e-03	-6.15e-03	-6.15e-03	-6.15e-03	-6.15e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.69e-02	-5.69e-02	-5.69e-02		Q_H  
  -2.80e-04	-2.80e-04	-2.80e-04		Q_N  
  -1.09e-02	-1.09e-02	-1.09e-02		Q_NH 
  -1.93e+00	-1.93e+00	-1.93e+00		Q_NH2
  -6.15e-03	-6.15e-03	-6.15e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH 
  -1.93	  -1.93	  -1.93		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.45e-01	-9.45e-01	-9.45e-01	-9.45e-01	-9.45e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.37e-01	9.37e-01	9.37e-01	9.37e-01	9.37e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		P_H2 
   0.94	   0.94	   0.94	   0.94	   0.94		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.45e-01	-9.45e-01	-9.45e-01		P_H2 
   9.37e-01	 9.37e-01	 9.37e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		P_H2
   0.94	   0.94	   0.94		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.69e+00	-1.69e+00	-1.69e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.69	  -1.69	  -1.69		E1

    
Progress : [=============>>                                                                                     ]
Ratio    :    43/  315; Percent :  13.65%; Used Time :      00:01:35; Left Time :      00:10:13

D:\CATKINAS\Examples/result_map/par1/data145.mat

Run the sample 146 now @ T/K: 600 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.168. Damped up, return with the residue |dy/dt| ~= 10^00008, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.598
Elapsed time: 00:00:00.247. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8513634993e-02
Q_N      =   9.7831311767e-05
Q_NH     =   4.4269469852e-03
Q_NH2    =   9.6451621499e-01
Q_v      =   2.4453717214e-03
P_H2     =   4.7321798051e+02
P_N2     =   1.5773932684e+02
P_NH3    =   1.8563414089e-05
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.8589097467233856e+01     3.8589086303910811e+01     1.1163323048129774e-05     9.9999971071303084e-01    (1):H2+2#<->2H#         1.067    0.064    2.173   1.36e+04   4.75e+04   2.87e-01 
2    :    3.7211626655896421e-06     5.4982879717656602e-11     3.7211076827099245e-06     1.4775725938050120e-05    (2):N2+2#<->2N#         1.845    0.019    2.173   3.95e-03   5.74e-03   6.87e-01 
3    :    3.4932640445800245e-05     2.7490425080380400e-05     7.4422153654198491e-06     7.8695525816415679e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.173   1.25e+01   2.54e+00   4.93e+00 
4    :    6.6623887354336727e-05     5.9181671988916885e-05     7.4422153654198491e-06     8.8829508962995962e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.173   5.28e-01   2.51e-02   2.10e+01 
5    :    7.4422418198004358e-06     2.6454380586972418e-11     7.4422153654198491e-06     3.5546252362546578e-06    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.173   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1163323048129774e-05	   -3.7211076827099245e-06	    7.4422153654198491e-06	
Eapp : 	                     2.173	                     2.173	                     2.173	

Elapsed time: 00:00:02.371. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.73e-07	2.73e-07	2.73e-07	2.73e-07	2.73e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.38e-01	-9.38e-01	-9.38e-01	-9.38e-01	-9.38e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.58e-05	3.58e-05	3.58e-05	3.58e-05	3.58e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-03	1.00e-03	1.00e-03	1.00e-03	1.00e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.94e+00	1.94e+00	1.94e+00	1.94e+00	1.94e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.94	   1.94	   1.94	   1.94	   1.94		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.73e-07	 2.73e-07	 2.73e-07		(1):H2+2#<->2H#     
  -9.38e-01	-9.38e-01	-9.38e-01		(2):N2+2#<->2N#     
   3.58e-05	 3.58e-05	 3.58e-05		(3):N#+H#<->NH#+#   
   1.00e-03	 1.00e-03	 1.00e-03		(4):NH#+H#<->NH2#+# 
   1.94e+00	 1.94e+00	 1.94e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		(2):N2+2#<->2N#     
   1.94	   1.94	   1.94		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.130. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.70e-02	-5.70e-02	-5.70e-02	-5.70e-02	-5.70e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.96e-04	-1.96e-04	-1.96e-04	-1.96e-04	-1.96e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.85e-03	-8.85e-03	-8.85e-03	-8.85e-03	-8.85e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.89e-03	-4.89e-03	-4.89e-03	-4.89e-03	-4.89e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.70e-02	-5.70e-02	-5.70e-02		Q_H  
  -1.96e-04	-1.96e-04	-1.96e-04		Q_N  
  -8.85e-03	-8.85e-03	-8.85e-03		Q_NH 
  -1.93e+00	-1.93e+00	-1.93e+00		Q_NH2
  -4.89e-03	-4.89e-03	-4.89e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -1.93	  -1.93	  -1.93		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.45e-01	-9.45e-01	-9.45e-01	-9.45e-01	-9.45e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.38e-01	9.38e-01	9.38e-01	9.38e-01	9.38e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		P_H2 
   0.94	   0.94	   0.94	   0.94	   0.94		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.45e-01	-9.45e-01	-9.45e-01		P_H2 
   9.38e-01	 9.38e-01	 9.38e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		P_H2
   0.94	   0.94	   0.94		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.69e+00	-1.69e+00	-1.69e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.69	  -1.69	  -1.69		E1

    
Progress : [================================================================================================>>  ]
Ratio    :   305/  315; Percent :  96.82%; Used Time :      00:08:38; Left Time :      00:00:17

D:\CATKINAS\Examples/result_map/par1/data146.mat

Run the sample 147 now @ T/K: 600 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -0.9395  -1.3194  -1.3719 
       G  -0.8482  -1.2273  -1.7213 
       H   0.0913   0.0922  -0.3494 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.0910   0.0950   0.1266 
     TdS   0.9395   1.3194   1.3719 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.394    0.329   -1.065   -0.951   -0.115   -1.394    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.067    1.002    0.064    1.36e+04   4.75e+04   2.87e-01    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.845    1.826    0.019    3.95e-03   5.74e-03   6.87e-01    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.25e+01   2.54e+00   4.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.28e-01   2.51e-02   2.10e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.633    0.351    2.71e-04   2.38e-01   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.434 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.171. Damped up, return with the residue |dy/dt| ~= 10^00008, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.594
Elapsed time: 00:00:00.281. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8551700044e-02
Q_N      =   7.0919121623e-05
Q_NH     =   3.6230075956e-03
Q_NH2    =   9.6580935236e-01
Q_v      =   1.9450208784e-03
P_H2     =   7.4999997208e+02
P_N2     =   2.4999999069e+02
P_NH3    =   1.8613141524e-05
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.8692197365343489e+01     3.8692186172116273e+01     1.1193227214355953e-05     9.9999971071099658e-01    (1):H2+2#<->2H#         1.067    0.064    2.174   1.36e+04   4.75e+04   2.87e-01 
2    :    3.7311046315036523e-06     2.8893385001203657e-11     3.7310757381186511e-06     7.7439224719783565e-06    (2):N2+2#<->2N#         1.845    0.019    2.174   3.95e-03   5.74e-03   6.87e-01 
3    :    2.5356906633667324e-05     1.7894755157430022e-05     7.4621514762373023e-06     7.0571522843683465e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.174   1.25e+01   2.54e+00   4.93e+00 
4    :    5.4597691363013306e-05     4.7135539886776000e-05     7.4621514762373023e-06     8.6332478004202817e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.174   5.28e-01   2.51e-02   2.10e+01 
5    :    7.4621682572508495e-06     1.6781013547296775e-11     7.4621514762373023e-06     2.2488120032660717e-06    (5):NH2#+H#<->NH3+2#    1.984    0.351    2.174   2.71e-04   2.38e-01   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1193227214355953e-05	   -3.7310757381186511e-06	    7.4621514762373023e-06	
Eapp : 	                     2.174	                     2.174	                     2.174	

Elapsed time: 00:00:02.349. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.125. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.73e-07	2.73e-07	2.73e-07	2.73e-07	2.73e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.39e-01	-9.39e-01	-9.39e-01	-9.39e-01	-9.39e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.75e-05	3.75e-05	3.75e-05	3.75e-05	3.75e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-03	1.00e-03	1.00e-03	1.00e-03	1.00e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.94e+00	1.94e+00	1.94e+00	1.94e+00	1.94e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.94	   1.94	   1.94	   1.94	   1.94		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.73e-07	 2.73e-07	 2.73e-07		(1):H2+2#<->2H#     
  -9.39e-01	-9.39e-01	-9.39e-01		(2):N2+2#<->2N#     
   3.75e-05	 3.75e-05	 3.75e-05		(3):N#+H#<->NH#+#   
   1.00e-03	 1.00e-03	 1.00e-03		(4):NH#+H#<->NH2#+# 
   1.94e+00	 1.94e+00	 1.94e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		(2):N2+2#<->2N#     
   1.94	   1.94	   1.94		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.71e-02	-5.71e-02	-5.71e-02	-5.71e-02	-5.71e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e-04	-1.42e-04	-1.42e-04	-1.42e-04	-1.42e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.25e-03	-7.25e-03	-7.25e-03	-7.25e-03	-7.25e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.89e-03	-3.89e-03	-3.89e-03	-3.89e-03	-3.89e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.71e-02	-5.71e-02	-5.71e-02		Q_H  
  -1.42e-04	-1.42e-04	-1.42e-04		Q_N  
  -7.25e-03	-7.25e-03	-7.25e-03		Q_NH 
  -1.93e+00	-1.93e+00	-1.93e+00		Q_NH2
  -3.89e-03	-3.89e-03	-3.89e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H  
  -1.93	  -1.93	  -1.93		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.44e-01	-9.44e-01	-9.44e-01	-9.44e-01	-9.44e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.39e-01	9.39e-01	9.39e-01	9.39e-01	9.39e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		P_H2 
   0.94	   0.94	   0.94	   0.94	   0.94		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.44e-01	-9.44e-01	-9.44e-01		P_H2 
   9.39e-01	 9.39e-01	 9.39e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		P_H2
   0.94	   0.94	   0.94		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.70e+00	-1.70e+00	-1.70e+00	-1.70e+00	-1.70e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.70	  -1.70	  -1.70	  -1.70	  -1.70		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.70e+00	-1.70e+00	-1.70e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.70	  -1.70	  -1.70		E1

    
Progress : [===============================================================>>                                   ]
Ratio    :   200/  315; Percent :  63.49%; Used Time :      00:05:47; Left Time :      00:03:23

D:\CATKINAS\Examples/result_map/par1/data147.mat

Run the sample 148 now @ T/K: 650 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.388. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.8541870052e-02
Q_N      =   3.7739092504e-02
Q_NH     =   1.0942035725e-02
Q_NH2    =   1.2095671927e-02
Q_v      =   8.8068132979e-01
P_H2     =   7.4989353772e-02
P_N2     =   2.4996451257e-02
P_NH3    =   7.0974851474e-06
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.8305919072674283e+02     7.8305918678690784e+02     3.9398349306525451e-06     9.9999999496866265e-01    (1):H2+2#<->2H#         1.161    0.159    1.427   1.35e+04   2.28e+05   5.89e-02 
2    :    1.3541686005878422e-04     1.3410358174856672e-04     1.3132783102175152e-06     9.9030195863611503e-01    (2):N2+2#<->2N#         1.972    0.146    1.427   6.98e-03   9.42e-02   7.42e-02 
3    :    2.5103974832360476e-01     2.5103712176698434e-01     2.6265566204350304e-06     9.9998953728786788e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.427   1.14e+02   2.61e+01   4.36e+00 
4    :    3.9138847971797617e-03     3.9112582405593267e-03     2.6265566204350304e-06     9.9932891314983829e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.427   6.11e+00   3.67e-01   1.66e+01 
5    :    3.9727893319621996e-06     1.3462327115271693e-06     2.6265566204350304e-06     3.3886335243008009e-01    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.427   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.9398349306525451e-06	   -1.3132783102175152e-06	    2.6265566204350304e-06	
Eapp : 	                     1.427	                     1.427	                     1.427	

Elapsed time: 00:00:01.689. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.20e-09	7.20e-09	7.20e-09	7.20e-09	7.20e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.48e-03	4.48e-03	4.48e-03	4.48e-03	4.48e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.01e-05	1.01e-05	1.01e-05	1.01e-05	1.01e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.57e-04	6.57e-04	6.57e-04	6.57e-04	6.57e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.58e-01	6.58e-01	6.58e-01	6.58e-01	6.58e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.20e-09	 7.20e-09	 7.20e-09		(1):H2+2#<->2H#     
   4.48e-03	 4.48e-03	 4.48e-03		(2):N2+2#<->2N#     
   1.01e-05	 1.01e-05	 1.01e-05		(3):N#+H#<->NH#+#   
   6.57e-04	 6.57e-04	 6.57e-04		(4):NH#+H#<->NH2#+# 
   6.58e-01	 6.58e-01	 6.58e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.76e-02	-7.76e-02	-7.76e-02	-7.76e-02	-7.76e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.00e-02	-5.00e-02	-5.00e-02	-5.00e-02	-5.00e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.45e-02	-1.45e-02	-1.45e-02	-1.45e-02	-1.45e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.60e-02	-1.60e-02	-1.60e-02	-1.60e-02	-1.60e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.76e-02	-7.76e-02	-7.76e-02		Q_H  
  -5.00e-02	-5.00e-02	-5.00e-02		Q_N  
  -1.45e-02	-1.45e-02	-1.45e-02		Q_NH 
  -1.60e-02	-1.60e-02	-1.60e-02		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.17	  -1.17	  -1.17		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.62e-01	-4.62e-01	-4.62e-01	-4.62e-01	-4.62e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.43	  -1.43	  -1.43	  -1.43	  -1.43		P_H2 
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.43e+00	-1.43e+00	-1.43e+00		P_H2 
  -4.62e-01	-4.62e-01	-4.62e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.43	  -1.43	  -1.43		P_H2
  -0.46	  -0.46	  -0.46		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.06e-01	3.06e-01	3.06e-01	3.06e-01	3.06e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.31	   0.31	   0.31	   0.31	   0.31		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.06e-01	 3.06e-01	 3.06e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.31	   0.31	   0.31		E1

    
Progress : [=========================>>                                                                         ]
Ratio    :    79/  315; Percent :  25.07%; Used Time :      00:02:29; Left Time :      00:07:34

D:\CATKINAS\Examples/result_map/par1/data148.mat

Run the sample 149 now @ T/K: 650 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.376. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.0653346305e-02
Q_N      =   4.5407363814e-02
Q_NH     =   1.6573526145e-02
Q_NH2    =   2.3059283874e-02
Q_v      =   8.4430647986e-01
P_H2     =   1.1884180399e-01
P_N2     =   3.9613934662e-02
P_NH3    =   1.6790301406e-05
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1405829666754519e+03     1.1405829573551061e+03     9.3203458126114114e-06     9.9999999182843680e-01    (1):H2+2#<->2H#         1.161    0.159    1.459   1.35e+04   2.28e+05   5.89e-02 
2    :    1.9724455802680324e-04     1.9413777608926611e-04     3.1067819375371375e-06     9.8424908667383892e-01    (2):N2+2#<->2N#         1.972    0.146    1.459   6.98e-03   9.42e-02   7.42e-02 
3    :    3.6453855838446447e-01     3.6453234482058938e-01     6.2135638750742751e-06     9.9998295498862289e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.459   1.14e+02   2.61e+01   4.36e+00 
4    :    7.1546924854755502e-03     7.1484789216004754e-03     6.2135638750742751e-06     9.9913154005043703e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.459   6.11e+00   3.67e-01   1.66e+01 
5    :    9.1406587869576256e-06     2.9270949118833501e-06     6.2135638750742751e-06     3.2022800326601009e-01    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.459   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.3203458126114114e-06	   -3.1067819375371375e-06	    6.2135638750742751e-06	
Eapp : 	                     1.459	                     1.459	                     1.459	

Elapsed time: 00:00:01.783. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.14e-08	1.14e-08	1.14e-08	1.14e-08	1.14e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.01e-03	7.01e-03	7.01e-03	7.01e-03	7.01e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.60e-05	1.60e-05	1.60e-05	1.60e-05	1.60e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.35e-04	8.35e-04	8.35e-04	8.35e-04	8.35e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.74e-01	6.74e-01	6.74e-01	6.74e-01	6.74e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.67	   0.67	   0.67	   0.67	   0.67		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.14e-08	 1.14e-08	 1.14e-08		(1):H2+2#<->2H#     
   7.01e-03	 7.01e-03	 7.01e-03		(2):N2+2#<->2N#     
   1.60e-05	 1.60e-05	 1.60e-05		(3):N#+H#<->NH#+#   
   8.35e-04	 8.35e-04	 8.35e-04		(4):NH#+H#<->NH2#+# 
   6.74e-01	 6.74e-01	 6.74e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.67	   0.67	   0.67		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.64e-02	-9.64e-02	-9.64e-02	-9.64e-02	-9.64e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.19e-02	-6.19e-02	-6.19e-02	-6.19e-02	-6.19e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.26e-02	-2.26e-02	-2.26e-02	-2.26e-02	-2.26e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.15e-02	-3.15e-02	-3.15e-02	-3.15e-02	-3.15e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.64e-02	-9.64e-02	-9.64e-02		Q_H  
  -6.19e-02	-6.19e-02	-6.19e-02		Q_N  
  -2.26e-02	-2.26e-02	-2.26e-02		Q_NH 
  -3.15e-02	-3.15e-02	-3.15e-02		Q_NH2
  -1.15e+00	-1.15e+00	-1.15e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03		Q_NH2
  -1.15	  -1.15	  -1.15		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.45e-01	-4.45e-01	-4.45e-01	-4.45e-01	-4.45e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		P_H2 
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e+00	-1.40e+00	-1.40e+00		P_H2 
  -4.45e-01	-4.45e-01	-4.45e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.40	  -1.40	  -1.40		P_H2
  -0.45	  -0.45	  -0.45		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.86e-01	2.86e-01	2.86e-01	2.86e-01	2.86e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.29	   0.29	   0.29	   0.29	   0.29		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.86e-01	 2.86e-01	 2.86e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.29	   0.29	   0.29		E1

    
Progress : [======================================================================================>>            ]
Ratio    :   271/  315; Percent :  86.03%; Used Time :      00:07:42; Left Time :      00:01:16

D:\CATKINAS\Examples/result_map/par1/data149.mat

Run the sample 150 now @ T/K: 650 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.386. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.3750053370e-02
Q_N      =   5.3549895066e-02
Q_NH     =   2.4604909550e-02
Q_NH2    =   4.3084043183e-02
Q_v      =   7.9501109883e-01
P_H2     =   1.8833360194e-01
P_N2     =   6.2777867313e-02
P_NH3    =   3.8586949474e-05
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6026238334358977e+03     1.6026238120161684e+03     2.1419729417568700e-05     9.9999998663458700e-01    (1):H2+2#<->2H#         1.161    0.159    1.503   1.35e+04   2.28e+05   5.89e-02 
2    :    2.7714672140920395e-04     2.7000681160334772e-04     7.1399098058562333e-06     9.7423779805313215e-01    (2):N2+2#<->2N#         1.972    0.146    1.503   6.98e-03   9.42e-02   7.42e-02 
3    :    5.0959852635522995e-01     5.0958424653561818e-01     1.4279819611712467e-05     9.9997197829492590e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.503   1.14e+02   2.61e+01   4.36e+00 
4    :    1.2590708924686880e-02     1.2576429105075167e-02     1.4279819611712467e-05     9.9886584467188233e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.503   6.11e+00   3.67e-01   1.66e+01 
5    :    2.0244194011746397e-05     5.9643744000339308e-06     1.4279819611712467e-05     2.9462147994497534e-01    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.503   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1419729417568700e-05	   -7.1399098058562333e-06	    1.4279819611712467e-05	
Eapp : 	                     1.503	                     1.503	                     1.503	

Elapsed time: 00:00:01.862. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.80e-08	1.80e-08	1.80e-08	1.80e-08	1.80e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.08e-02	1.08e-02	1.08e-02	1.08e-02	1.08e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.50e-05	2.50e-05	2.50e-05	2.50e-05	2.50e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.05e-03	1.05e-03	1.05e-03	1.05e-03	1.05e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.97e-01	6.97e-01	6.97e-01	6.97e-01	6.97e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.70	   0.70	   0.70	   0.70	   0.70		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.80e-08	 1.80e-08	 1.80e-08		(1):H2+2#<->2H#     
   1.08e-02	 1.08e-02	 1.08e-02		(2):N2+2#<->2N#     
   2.50e-05	 2.50e-05	 2.50e-05		(3):N#+H#<->NH#+#   
   1.05e-03	 1.05e-03	 1.05e-03		(4):NH#+H#<->NH2#+# 
   6.97e-01	 6.97e-01	 6.97e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.70	   0.70	   0.70		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e-01	-1.19e-01	-1.19e-01	-1.19e-01	-1.19e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.59e-02	-7.59e-02	-7.59e-02	-7.59e-02	-7.59e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.49e-02	-3.49e-02	-3.49e-02	-3.49e-02	-3.49e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.10e-02	-6.10e-02	-6.10e-02	-6.10e-02	-6.10e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH2
  -1.13	  -1.13	  -1.13	  -1.13	  -1.13		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.19e-01	-1.19e-01	-1.19e-01		Q_H  
  -7.59e-02	-7.59e-02	-7.59e-02		Q_N  
  -3.49e-02	-3.49e-02	-3.49e-02		Q_NH 
  -6.10e-02	-6.10e-02	-6.10e-02		Q_NH2
  -1.13e+00	-1.13e+00	-1.13e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H  
  -0.08	  -0.08	  -0.08		Q_N  
  -0.03	  -0.03	  -0.03		Q_NH 
  -0.06	  -0.06	  -0.06		Q_NH2
  -1.13	  -1.13	  -1.13		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.19e-01	-4.19e-01	-4.19e-01	-4.19e-01	-4.19e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.35	  -1.35	  -1.35	  -1.35	  -1.35		P_H2 
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e+00	-1.35e+00	-1.35e+00		P_H2 
  -4.19e-01	-4.19e-01	-4.19e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.35	  -1.35	  -1.35		P_H2
  -0.42	  -0.42	  -0.42		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.55e-01	2.55e-01	2.55e-01	2.55e-01	2.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.26	   0.26	   0.26	   0.26	   0.26		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.55e-01	 2.55e-01	 2.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.26	   0.26	   0.26		E1

    
Progress : [=============================================================================================>>     ]
Ratio    :   293/  315; Percent :  93.01%; Used Time :      00:08:21; Left Time :      00:00:38

D:\CATKINAS\Examples/result_map/par1/data150.mat

Run the sample 151 now @ T/K: 650 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.374. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.6625959234e-02
Q_N      =   6.1251005411e-02
Q_NH     =   3.5427675701e-02
Q_NH2    =   7.8064492951e-02
Q_v      =   7.2863086670e-01
P_H2     =   2.9845339336e-01
P_N2     =   9.9484464452e-02
P_NH3    =   8.4656370982e-05
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1332858491170987e+03     2.1332858021240977e+03     4.6993001121937045e-05     9.9999997797154039e-01    (1):H2+2#<->2H#         1.161    0.159    1.564   1.35e+04   2.28e+05   5.89e-02 
2    :    3.6891575338917606e-04     3.5325141968186376e-04     1.5664333707312347e-05     9.5753953697177108e-01    (2):N2+2#<->2N#         1.972    0.146    1.564   6.98e-03   9.42e-02   7.42e-02 
3    :    6.7249875864344311e-01     6.7246742997602849e-01     3.1328667414624695e-05     9.9995341453495346e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.564   1.14e+02   2.61e+01   4.36e+00 
4    :    2.0916056074004825e-02     2.0884727406590201e-02     3.1328667414624695e-05     9.9850217137954789e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.564   6.11e+00   3.67e-01   1.66e+01 
5    :    4.2320063170122339e-05     1.0991395755497645e-05     3.1328667414624695e-05     2.5972068404797399e-01    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.564   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.6993001121937045e-05	   -1.5664333707312347e-05	    3.1328667414624695e-05	
Eapp : 	                     1.564	                     1.564	                     1.564	

Elapsed time: 00:00:01.696. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.77e-08	2.77e-08	2.77e-08	2.77e-08	2.77e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.60e-02	1.60e-02	1.60e-02	1.60e-02	1.60e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.79e-05	3.79e-05	3.79e-05	3.79e-05	3.79e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.30e-03	1.30e-03	1.30e-03	1.30e-03	1.30e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.27e-01	7.27e-01	7.27e-01	7.27e-01	7.27e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.73	   0.73	   0.73	   0.73	   0.73		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.77e-08	 2.77e-08	 2.77e-08		(1):H2+2#<->2H#     
   1.60e-02	 1.60e-02	 1.60e-02		(2):N2+2#<->2N#     
   3.79e-05	 3.79e-05	 3.79e-05		(3):N#+H#<->NH#+#   
   1.30e-03	 1.30e-03	 1.30e-03		(4):NH#+H#<->NH2#+# 
   7.27e-01	 7.27e-01	 7.27e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.73	   0.73	   0.73		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e-01	-1.44e-01	-1.44e-01	-1.44e-01	-1.44e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.12e-02	-9.12e-02	-9.12e-02	-9.12e-02	-9.12e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.27e-02	-5.27e-02	-5.27e-02	-5.27e-02	-5.27e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e-01	-1.16e-01	-1.16e-01	-1.16e-01	-1.16e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_NH2
  -1.08	  -1.08	  -1.08	  -1.08	  -1.08		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e-01	-1.44e-01	-1.44e-01		Q_H  
  -9.12e-02	-9.12e-02	-9.12e-02		Q_N  
  -5.27e-02	-5.27e-02	-5.27e-02		Q_NH 
  -1.16e-01	-1.16e-01	-1.16e-01		Q_NH2
  -1.08e+00	-1.08e+00	-1.08e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_H  
  -0.09	  -0.09	  -0.09		Q_N  
  -0.05	  -0.05	  -0.05		Q_NH 
  -0.12	  -0.12	  -0.12		Q_NH2
  -1.08	  -1.08	  -1.08		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.78e-01	-3.78e-01	-3.78e-01	-3.78e-01	-3.78e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		P_H2 
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.26e+00	-1.26e+00	-1.26e+00		P_H2 
  -3.78e-01	-3.78e-01	-3.78e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.26	  -1.26	  -1.26		P_H2
  -0.38	  -0.38	  -0.38		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.06e-01	2.06e-01	2.06e-01	2.06e-01	2.06e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.21	   0.21	   0.21	   0.21	   0.21		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.06e-01	 2.06e-01	 2.06e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.21	   0.21	   0.21		E1

    
Progress : [==================================>>                                                                ]
Ratio    :   109/  315; Percent :  34.60%; Used Time :      00:03:18; Left Time :      00:06:21

D:\CATKINAS\Examples/result_map/par1/data151.mat

Run the sample 152 now @ T/K: 650 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.375. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0717680089e-01
Q_N      =   6.6942426073e-02
Q_NH     =   4.8740575569e-02
Q_NH2    =   1.3513139850e-01
Q_v      =   6.4200879897e-01
P_H2     =   4.7295915869e-01
P_N2     =   1.5765305290e-01
P_NH3    =   1.7256644590e-04
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.6245992569928039e+03     2.6245991612006610e+03     9.5792142892561424e-05     9.9999996350218323e-01    (1):H2+2#<->2H#         1.161    0.159    1.644   1.35e+04   2.28e+05   5.89e-02 
2    :    4.5388010830283402e-04     4.2194939400531353e-04     3.1930714297520473e-05     9.2964945210549754e-01    (2):N2+2#<->2N#         1.972    0.146    1.644   6.98e-03   9.42e-02   7.42e-02 
3    :    8.1524225984583754e-01     8.1517839841724249e-01     6.3861428595040945e-05     9.9992166570387664e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.644   1.14e+02   2.61e+01   4.36e+00 
4    :    3.1917933213097049e-02     3.1854071784502010e-02     6.3861428595040945e-05     9.9799919912831836e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.644   6.11e+00   3.67e-01   1.66e+01 
5    :    8.1256106160234177e-05     1.7394677565193222e-05     6.3861428595040945e-05     2.1407225114739722e-01    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.644   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.5792142892561424e-05	   -3.1930714297520473e-05	    6.3861428595040945e-05	
Eapp : 	                     1.644	                     1.644	                     1.644	

Elapsed time: 00:00:01.666. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.12e-08	4.12e-08	4.12e-08	4.12e-08	4.12e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.20e-02	2.20e-02	2.20e-02	2.20e-02	2.20e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.38e-05	5.38e-05	5.38e-05	5.38e-05	5.38e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e-03	1.53e-03	1.53e-03	1.53e-03	1.53e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.67e-01	7.67e-01	7.67e-01	7.67e-01	7.67e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.77	   0.77	   0.77	   0.77	   0.77		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.12e-08	 4.12e-08	 4.12e-08		(1):H2+2#<->2H#     
   2.20e-02	 2.20e-02	 2.20e-02		(2):N2+2#<->2N#     
   5.38e-05	 5.38e-05	 5.38e-05		(3):N#+H#<->NH#+#   
   1.53e-03	 1.53e-03	 1.53e-03		(4):NH#+H#<->NH2#+# 
   7.67e-01	 7.67e-01	 7.67e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.77	   0.77	   0.77		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e-01	-1.69e-01	-1.69e-01	-1.69e-01	-1.69e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e-01	-1.06e-01	-1.06e-01	-1.06e-01	-1.06e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.70e-02	-7.70e-02	-7.70e-02	-7.70e-02	-7.70e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.14e-01	-2.14e-01	-2.14e-01	-2.14e-01	-2.14e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_H  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_N  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH 
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_NH2
  -1.01	  -1.01	  -1.01	  -1.01	  -1.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.69e-01	-1.69e-01	-1.69e-01		Q_H  
  -1.06e-01	-1.06e-01	-1.06e-01		Q_N  
  -7.70e-02	-7.70e-02	-7.70e-02		Q_NH 
  -2.14e-01	-2.14e-01	-2.14e-01		Q_NH2
  -1.01e+00	-1.01e+00	-1.01e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		Q_H  
  -0.11	  -0.11	  -0.11		Q_N  
  -0.08	  -0.08	  -0.08		Q_NH 
  -0.21	  -0.21	  -0.21		Q_NH2
  -1.01	  -1.01	  -1.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.13e-01	-3.13e-01	-3.13e-01	-3.13e-01	-3.13e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.13	  -1.13	  -1.13	  -1.13	  -1.13		P_H2 
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.13e+00	-1.13e+00	-1.13e+00		P_H2 
  -3.13e-01	-3.13e-01	-3.13e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.13	  -1.13	  -1.13		P_H2
  -0.31	  -0.31	  -0.31		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.28e-01	1.28e-01	1.28e-01	1.28e-01	1.28e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.28e-01	 1.28e-01	 1.28e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		E1

    
Progress : [===========================>>                                                                       ]
Ratio    :    87/  315; Percent :  27.61%; Used Time :      00:02:41; Left Time :      00:07:11

D:\CATKINAS\Examples/result_map/par1/data152.mat

Run the sample 153 now @ T/K: 650 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.394. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1270898218e-01
Q_N      =   6.8642220815e-02
Q_NH     =   6.2912781533e-02
Q_NH2    =   2.1942492045e-01
Q_v      =   5.3631109501e-01
P_H2     =   7.4952741778e-01
P_N2     =   2.4984247259e-01
P_NH3    =   3.1505481437e-04
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.9025418369177137e+03     2.9025416620298570e+03     1.7488785632107872e-04     9.9999993974665446e-01    (1):H2+2#<->2H#         1.161    0.159    1.739   1.35e+04   2.28e+05   5.89e-02 
2    :    5.0194558265750911e-04     4.4364963055048293e-04     5.8295952107026246e-05     8.8386001566467987e-01    (2):N2+2#<->2N#         1.972    0.146    1.739   6.98e-03   9.42e-02   7.42e-02 
3    :    8.7909194513449485e-01     8.7897535323028075e-01     1.1659190421405249e-04     9.9986737234386081e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.739   1.14e+02   2.61e+01   4.36e+00 
4    :    4.3325215677876283e-02     4.3208623773662233e-02     1.1659190421405249e-04     9.9730891347244721e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.739   6.11e+00   3.67e-01   1.66e+01 
5    :    1.3875333272693301e-04     2.2161428512880510e-05     1.1659190421405249e-04     1.5971817092490506e-01    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.739   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7488785632107872e-04	   -5.8295952107026246e-05	    1.1659190421405249e-04	
Eapp : 	                     1.739	                     1.739	                     1.739	

Elapsed time: 00:00:01.741. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.67e-08	5.67e-08	5.67e-08	5.67e-08	5.67e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.51e-02	2.51e-02	2.51e-02	2.51e-02	2.51e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.60e-05	6.60e-05	6.60e-05	6.60e-05	6.60e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.62e-03	1.62e-03	1.62e-03	1.62e-03	1.62e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.17e-01	8.17e-01	8.17e-01	8.17e-01	8.17e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.03	   0.03	   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.82	   0.82	   0.82	   0.82	   0.82		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.67e-08	 5.67e-08	 5.67e-08		(1):H2+2#<->2H#     
   2.51e-02	 2.51e-02	 2.51e-02		(2):N2+2#<->2N#     
   6.60e-05	 6.60e-05	 6.60e-05		(3):N#+H#<->NH#+#   
   1.62e-03	 1.62e-03	 1.62e-03		(4):NH#+H#<->NH2#+# 
   8.17e-01	 8.17e-01	 8.17e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.82	   0.82	   0.82		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.90e-01	-1.90e-01	-1.90e-01	-1.90e-01	-1.90e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e-01	-1.16e-01	-1.16e-01	-1.16e-01	-1.16e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e-01	-1.06e-01	-1.06e-01	-1.06e-01	-1.06e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.70e-01	-3.70e-01	-3.70e-01	-3.70e-01	-3.70e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.05e-01	-9.05e-01	-9.05e-01	-9.05e-01	-9.05e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_H  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		Q_NH2
  -0.91	  -0.91	  -0.91	  -0.91	  -0.91		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.90e-01	-1.90e-01	-1.90e-01		Q_H  
  -1.16e-01	-1.16e-01	-1.16e-01		Q_N  
  -1.06e-01	-1.06e-01	-1.06e-01		Q_NH 
  -3.70e-01	-3.70e-01	-3.70e-01		Q_NH2
  -9.05e-01	-9.05e-01	-9.05e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H  
  -0.12	  -0.12	  -0.12		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -0.37	  -0.37	  -0.37		Q_NH2
  -0.91	  -0.91	  -0.91		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.42e-01	-9.42e-01	-9.42e-01	-9.42e-01	-9.42e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.16e-01	-2.16e-01	-2.16e-01	-2.16e-01	-2.16e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		P_H2 
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.42e-01	-9.42e-01	-9.42e-01		P_H2 
  -2.16e-01	-2.16e-01	-2.16e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.94	  -0.94	  -0.94		P_H2
  -0.22	  -0.22	  -0.22		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.02e-02	1.02e-02	1.02e-02	1.02e-02	1.02e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.02e-02	 1.02e-02	 1.02e-02		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		E1

    
Progress : [=======================================================================>>                           ]
Ratio    :   225/  315; Percent :  71.42%; Used Time :      00:06:26; Left Time :      00:02:37

D:\CATKINAS\Examples/result_map/par1/data153.mat

Run the sample 154 now @ T/K: 650 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.402. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1121252939e-01
Q_N      =   6.4925563796e-02
Q_NH     =   7.4907373965e-02
Q_NH2    =   3.2860448731e-01
Q_v      =   4.2035004554e-01
P_H2     =   1.1879257233e+00
P_N2     =   3.9597524110e-01
P_NH3    =   4.9611405358e-04
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.8259787079696698e+03     2.8259784325752962e+03     2.7539437381782819e-04     9.9999990254902738e-01    (1):H2+2#<->2H#         1.161    0.159    1.836   1.35e+04   2.28e+05   5.89e-02 
2    :    4.8870528276549513e-04     3.9690715815955240e-04     9.1798124605942729e-05     8.1216056416154603e-01    (2):N2+2#<->2N#         1.972    0.146    1.836   6.98e-03   9.42e-02   7.42e-02 
3    :    8.2045335413714215e-01     8.2026975788793022e-01     1.8359624921188546e-04     9.9977622585332104e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.836   1.14e+02   2.61e+01   4.36e+00 
4    :    5.0900448513658485e-02     5.0716852264446603e-02     1.8359624921188546e-04     9.9639303278118230e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.836   6.11e+00   3.67e-01   1.66e+01 
5    :    2.0503412720224886e-04     2.1437877990363398e-05     1.8359624921188546e-04     1.0455760844738174e-01    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.836   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7539437381782819e-04	   -9.1798124605942729e-05	    1.8359624921188546e-04	
Eapp : 	                     1.836	                     1.836	                     1.836	

Elapsed time: 00:00:01.730. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.99e-08	6.99e-08	6.99e-08	6.99e-08	6.99e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.65e-02	1.65e-02	1.65e-02	1.65e-02	1.65e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.80e-05	5.80e-05	5.80e-05	5.80e-05	5.80e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-03	1.42e-03	1.42e-03	1.42e-03	1.42e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.79e-01	8.79e-01	8.79e-01	8.79e-01	8.79e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.88	   0.88	   0.88	   0.88	   0.88		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.99e-08	 6.99e-08	 6.99e-08		(1):H2+2#<->2H#     
   1.65e-02	 1.65e-02	 1.65e-02		(2):N2+2#<->2N#     
   5.80e-05	 5.80e-05	 5.80e-05		(3):N#+H#<->NH#+#   
   1.42e-03	 1.42e-03	 1.42e-03		(4):NH#+H#<->NH2#+# 
   8.79e-01	 8.79e-01	 8.79e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.88	   0.88	   0.88		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.99e-01	-1.99e-01	-1.99e-01	-1.99e-01	-1.99e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e-01	-1.16e-01	-1.16e-01	-1.16e-01	-1.16e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.34e-01	-1.34e-01	-1.34e-01	-1.34e-01	-1.34e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.89e-01	-5.89e-01	-5.89e-01	-5.89e-01	-5.89e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.54e-01	-7.54e-01	-7.54e-01	-7.54e-01	-7.54e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		Q_H  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		Q_NH2
  -0.75	  -0.75	  -0.75	  -0.75	  -0.75		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.99e-01	-1.99e-01	-1.99e-01		Q_H  
  -1.16e-01	-1.16e-01	-1.16e-01		Q_N  
  -1.34e-01	-1.34e-01	-1.34e-01		Q_NH 
  -5.89e-01	-5.89e-01	-5.89e-01		Q_NH2
  -7.54e-01	-7.54e-01	-7.54e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		Q_H  
  -0.12	  -0.12	  -0.12		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -0.59	  -0.59	  -0.59		Q_NH2
  -0.75	  -0.75	  -0.75		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.18e-01	-7.18e-01	-7.18e-01	-7.18e-01	-7.18e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.79e-02	-8.79e-02	-8.79e-02	-8.79e-02	-8.79e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		P_H2 
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.18e-01	-7.18e-01	-7.18e-01		P_H2 
  -8.79e-02	-8.79e-02	-8.79e-02		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		P_H2
  -0.09	  -0.09	  -0.09		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.51e-01	-1.51e-01	-1.51e-01	-1.51e-01	-1.51e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.51e-01	-1.51e-01	-1.51e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		E1

    
Progress : [=====================================================================================>>             ]
Ratio    :   268/  315; Percent :  85.07%; Used Time :      00:07:36; Left Time :      00:01:21

D:\CATKINAS\Examples/result_map/par1/data154.mat

Run the sample 155 now @ T/K: 650 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.384. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0301574589e-01
Q_N      =   5.6164357830e-02
Q_NH     =   8.1569327175e-02
Q_NH2    =   4.4997947727e-01
Q_v      =   3.0927109183e-01
P_H2     =   1.8829233393e+00
P_N2     =   6.2764111309e-01
P_NH3    =   6.6098957627e-04
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.4247596416014276e+03     2.4247592746841651e+03     3.6691726256551151e-04     9.9999984867891389e-01    (1):H2+2#<->2H#         1.161    0.159    1.918   1.35e+04   2.28e+05   5.89e-02 
2    :    4.1932122239468210e-04     2.9701546820617828e-04     1.2230575418850382e-04     7.0832443564379222e-01    (2):N2+2#<->2N#         1.972    0.146    1.918   6.98e-03   9.42e-02   7.42e-02 
3    :    6.5742899766407048e-01     6.5718438615569341e-01     2.4461150837700764e-04     9.9962792710810422e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.918   1.14e+02   2.61e+01   4.36e+00 
4    :    5.1342121490539690e-02     5.1097509982162677e-02     2.4461150837700764e-04     9.9523565639136902e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.918   6.11e+00   3.67e-01   1.66e+01 
5    :    2.6007299800882313e-04     1.5461489631815490e-05     2.4461150837700764e-04     5.9450576377371361e-02    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.918   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.6691726256551151e-04	   -1.2230575418850382e-04	    2.4461150837700764e-04	
Eapp : 	                     1.918	                     1.918	                     1.918	

Elapsed time: 00:00:01.773. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.68e-08	7.68e-08	7.68e-08	7.68e-08	7.68e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e-02	-1.78e-02	-1.78e-02	-1.78e-02	-1.78e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.07e-06	7.07e-06	7.07e-06	7.07e-06	7.07e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.21e-04	8.21e-04	8.21e-04	8.21e-04	8.21e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.56e-01	9.56e-01	9.56e-01	9.56e-01	9.56e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.96	   0.96	   0.96	   0.96	   0.96		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.68e-08	 7.68e-08	 7.68e-08		(1):H2+2#<->2H#     
  -1.78e-02	-1.78e-02	-1.78e-02		(2):N2+2#<->2N#     
   7.07e-06	 7.07e-06	 7.07e-06		(3):N#+H#<->NH#+#   
   8.21e-04	 8.21e-04	 8.21e-04		(4):NH#+H#<->NH2#+# 
   9.56e-01	 9.56e-01	 9.56e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   0.96	   0.96	   0.96		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.94e-01	-1.94e-01	-1.94e-01	-1.94e-01	-1.94e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e-01	-1.06e-01	-1.06e-01	-1.06e-01	-1.06e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.53e-01	-1.53e-01	-1.53e-01	-1.53e-01	-1.53e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.45e-01	-8.45e-01	-8.45e-01	-8.45e-01	-8.45e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.81e-01	-5.81e-01	-5.81e-01	-5.81e-01	-5.81e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_H  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_N  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_NH 
  -0.85	  -0.85	  -0.85	  -0.85	  -0.85		Q_NH2
  -0.58	  -0.58	  -0.58	  -0.58	  -0.58		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.94e-01	-1.94e-01	-1.94e-01		Q_H  
  -1.06e-01	-1.06e-01	-1.06e-01		Q_N  
  -1.53e-01	-1.53e-01	-1.53e-01		Q_NH 
  -8.45e-01	-8.45e-01	-8.45e-01		Q_NH2
  -5.81e-01	-5.81e-01	-5.81e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H  
  -0.11	  -0.11	  -0.11		Q_N  
  -0.15	  -0.15	  -0.15		Q_NH 
  -0.85	  -0.85	  -0.85		Q_NH2
  -0.58	  -0.58	  -0.58		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.07e-01	-5.07e-01	-5.07e-01	-5.07e-01	-5.07e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.11e-02	6.11e-02	6.11e-02	6.11e-02	6.11e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		P_H2 
   0.06	   0.06	   0.06	   0.06	   0.06		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.07e-01	-5.07e-01	-5.07e-01		P_H2 
   6.11e-02	 6.11e-02	 6.11e-02		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.51	  -0.51	  -0.51		P_H2
   0.06	   0.06	   0.06		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.46e-01	-3.46e-01	-3.46e-01	-3.46e-01	-3.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.35	  -0.35	  -0.35	  -0.35	  -0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.46e-01	-3.46e-01	-3.46e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.35	  -0.35	  -0.35		E1

    
Progress : [================================================================================================>>  ]
Ratio    :   304/  315; Percent :  96.50%; Used Time :      00:08:38; Left Time :      00:00:19

D:\CATKINAS\Examples/result_map/par1/data155.mat

Run the sample 156 now @ T/K: 650 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.443. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.1046381827e-02
Q_N      =   4.4615812947e-02
Q_NH     =   8.1561356853e-02
Q_NH2    =   5.6567299492e-01
Q_v      =   2.1710345345e-01
P_H2     =   2.9846679445e+00
P_N2     =   9.9488931484e-01
P_NH3    =   7.5722306199e-04
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8940301413905474e+03     1.8940297210537933e+03     4.2033675420641048e-04     9.9999977807282736e-01    (1):H2+2#<->2H#         1.161    0.159    1.980   1.35e+04   2.28e+05   5.89e-02 
2    :    3.2754052010521115e-04     1.8742826870307434e-04     1.4011225140213681e-04     5.7222925775067290e-01    (2):N2+2#<->2N#         1.972    0.146    1.980   6.98e-03   9.42e-02   7.42e-02 
3    :    4.6156827330940259e-01     4.6128804880659835e-01     2.8022450280427362e-04     9.9939288612539356e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.980   1.14e+02   2.61e+01   4.36e+00 
4    :    4.5372264203616092e-02     4.5092039700811819e-02     2.8022450280427362e-04     9.9382388100477603e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.980   6.11e+00   3.67e-01   1.66e+01 
5    :    2.8895291733584030e-04     8.7284145315666435e-06     2.8022450280427362e-04     3.0207047611919075e-02    (5):NH2#+H#<->NH3+2#    1.984    0.211    1.980   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2033675420641048e-04	   -1.4011225140213681e-04	    2.8022450280427362e-04	
Eapp : 	                     1.980	                     1.980	                     1.980	

Elapsed time: 00:00:01.899. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.37e-08	8.37e-08	8.37e-08	8.37e-08	8.37e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.20e-02	-9.20e-02	-9.20e-02	-9.20e-02	-9.20e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.70e-05	-9.70e-05	-9.70e-05	-9.70e-05	-9.70e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.20e-05	-1.20e-05	-1.20e-05	-1.20e-05	-1.20e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.06e+00	1.06e+00	1.06e+00	1.06e+00	1.06e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.06	   1.06	   1.06	   1.06	   1.06		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.37e-08	 8.37e-08	 8.37e-08		(1):H2+2#<->2H#     
  -9.20e-02	-9.20e-02	-9.20e-02		(2):N2+2#<->2N#     
  -9.70e-05	-9.70e-05	-9.70e-05		(3):N#+H#<->NH#+#   
  -1.20e-05	-1.20e-05	-1.20e-05		(4):NH#+H#<->NH2#+# 
   1.06e+00	 1.06e+00	 1.06e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		(2):N2+2#<->2N#     
   1.06	   1.06	   1.06		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.76e-01	-1.76e-01	-1.76e-01	-1.76e-01	-1.76e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.63e-02	-8.63e-02	-8.63e-02	-8.63e-02	-8.63e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e-01	-1.58e-01	-1.58e-01	-1.58e-01	-1.58e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.20e-01	-4.20e-01	-4.20e-01	-4.20e-01	-4.20e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_NH 
  -1.09	  -1.09	  -1.09	  -1.09	  -1.09		Q_NH2
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.76e-01	-1.76e-01	-1.76e-01		Q_H  
  -8.63e-02	-8.63e-02	-8.63e-02		Q_N  
  -1.58e-01	-1.58e-01	-1.58e-01		Q_NH 
  -1.09e+00	-1.09e+00	-1.09e+00		Q_NH2
  -4.20e-01	-4.20e-01	-4.20e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		Q_H  
  -0.09	  -0.09	  -0.09		Q_N  
  -0.16	  -0.16	  -0.16		Q_NH 
  -1.09	  -1.09	  -1.09		Q_NH2
  -0.42	  -0.42	  -0.42		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.77e-01	-3.77e-01	-3.77e-01	-3.77e-01	-3.77e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.15e-01	2.15e-01	2.15e-01	2.15e-01	2.15e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		P_H2 
   0.22	   0.22	   0.22	   0.22	   0.22		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.77e-01	-3.77e-01	-3.77e-01		P_H2 
   2.15e-01	 2.15e-01	 2.15e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		P_H2
   0.22	   0.22	   0.22		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.59e-01	-5.59e-01	-5.59e-01	-5.59e-01	-5.59e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.56	  -0.56	  -0.56	  -0.56	  -0.56		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.59e-01	-5.59e-01	-5.59e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.56	  -0.56	  -0.56		E1

    
Progress : [============================================================================>>                      ]
Ratio    :   240/  315; Percent :  76.19%; Used Time :      00:06:52; Left Time :      00:02:11

D:\CATKINAS\Examples/result_map/par1/data156.mat

Run the sample 157 now @ T/K: 650 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.418. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.9130412033e-02
Q_N      =   3.3010918377e-02
Q_NH     =   7.5948944254e-02
Q_NH2    =   6.6203833427e-01
Q_v      =   1.4987139107e-01
P_H2     =   4.7310061718e+00
P_N2     =   1.5770020573e+00
P_NH3    =   7.8260786007e-04
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4306993914527948e+03     1.4306989570248643e+03     4.3442793046500515e-04     9.9999969635275376e-01    (1):H2+2#<->2H#         1.161    0.159    2.024   1.35e+04   2.28e+05   5.89e-02 
2    :    2.4741529321524669e-04     1.0260598306024498e-04     1.4480931015500173e-04     4.1471156340760107e-01    (2):N2+2#<->2N#         1.972    0.146    2.024   6.98e-03   9.42e-02   7.42e-02 
3    :    2.9681475108700311e-01     2.9652513246669315e-01     2.8961862031000345e-04     9.9902424451867922e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.024   1.14e+02   2.61e+01   4.36e+00 
4    :    3.6720491615330288e-02     3.6430872995020284e-02     2.8961862031000345e-04     9.9211288826566002e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.024   6.11e+00   3.67e-01   1.66e+01 
5    :    2.9391754413566674e-04     4.2989238256633259e-06     2.8961862031000345e-04     1.4626292004124205e-02    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.024   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.3442793046500515e-04	   -1.4480931015500173e-04	    2.8961862031000345e-04	
Eapp : 	                     2.024	                     2.024	                     2.024	

Elapsed time: 00:00:01.754. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.11e-07	1.11e-07	1.11e-07	1.11e-07	1.11e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.13e-01	-2.13e-01	-2.13e-01	-2.13e-01	-2.13e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.31e-04	-2.31e-04	-2.31e-04	-2.31e-04	-2.31e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.90e-04	-6.90e-04	-6.90e-04	-6.90e-04	-6.90e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e+00	1.20e+00	1.20e+00	1.20e+00	1.20e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.20	   1.20	   1.20	   1.20	   1.20		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.11e-07	 1.11e-07	 1.11e-07		(1):H2+2#<->2H#     
  -2.13e-01	-2.13e-01	-2.13e-01		(2):N2+2#<->2N#     
  -2.31e-04	-2.31e-04	-2.31e-04		(3):N#+H#<->NH#+#   
  -6.90e-04	-6.90e-04	-6.90e-04		(4):NH#+H#<->NH2#+# 
   1.20e+00	 1.20e+00	 1.20e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		(2):N2+2#<->2N#     
   1.20	   1.20	   1.20		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.55e-01	-1.55e-01	-1.55e-01	-1.55e-01	-1.55e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.48e-02	-6.48e-02	-6.48e-02	-6.48e-02	-6.48e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e-01	-1.49e-01	-1.49e-01	-1.49e-01	-1.49e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e+00	-1.30e+00	-1.30e+00	-1.30e+00	-1.30e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.94e-01	-2.94e-01	-2.94e-01	-2.94e-01	-2.94e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_NH 
  -1.30	  -1.30	  -1.30	  -1.30	  -1.30		Q_NH2
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.55e-01	-1.55e-01	-1.55e-01		Q_H  
  -6.48e-02	-6.48e-02	-6.48e-02		Q_N  
  -1.49e-01	-1.49e-01	-1.49e-01		Q_NH 
  -1.30e+00	-1.30e+00	-1.30e+00		Q_NH2
  -2.94e-01	-2.94e-01	-2.94e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.15	  -0.15	  -0.15		Q_NH 
  -1.30	  -1.30	  -1.30		Q_NH2
  -0.29	  -0.29	  -0.29		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.67e-01	-3.67e-01	-3.67e-01	-3.67e-01	-3.67e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.64e-01	3.64e-01	3.64e-01	3.64e-01	3.64e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		P_H2 
   0.36	   0.36	   0.36	   0.36	   0.36		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.67e-01	-3.67e-01	-3.67e-01		P_H2 
   3.64e-01	 3.64e-01	 3.64e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.37	  -0.37	  -0.37		P_H2
   0.36	   0.36	   0.36		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.79e-01	-7.79e-01	-7.79e-01	-7.79e-01	-7.79e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.78	  -0.78	  -0.78	  -0.78	  -0.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.79e-01	-7.79e-01	-7.79e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.78	  -0.78	  -0.78		E1

    
Progress : [==========================================================================>>                        ]
Ratio    :   236/  315; Percent :  74.92%; Used Time :      00:06:43; Left Time :      00:02:17

D:\CATKINAS\Examples/result_map/par1/data157.mat

Run the sample 158 now @ T/K: 650 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.430. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.0022681728e-02
Q_N      =   2.3165528233e-02
Q_NH     =   6.7061792571e-02
Q_NH2    =   7.3440987742e-01
Q_v      =   1.0534012005e-01
P_H2     =   7.4988390538e+00
P_N2     =   2.4996130179e+00
P_NH3    =   7.7396415125e-04
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1203121644152775e+03     1.1203117347854952e+03     4.2962978221242656e-04     9.9999961650886615e-01    (1):H2+2#<->2H#         1.161    0.159    2.057   1.35e+04   2.28e+05   5.89e-02 
2    :    1.9373906517843029e-04     5.0529137774288103e-05     1.4320992740414219e-04     2.6081026935766233e-01    (2):N2+2#<->2N#         1.972    0.146    2.057   6.98e-03   9.42e-02   7.42e-02 
3    :    1.8431700032953230e-01     1.8403058047472404e-01     2.8641985480828437e-04     9.9844604754690991e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.057   1.14e+02   2.61e+01   4.36e+00 
4    :    2.8691761752596419e-02     2.8405341897788133e-02     2.8641985480828437e-04     9.9001734862857049e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.057   6.11e+00   3.67e-01   1.66e+01 
5    :    2.8852017994937328e-04     2.1003251410889406e-06     2.8641985480828437e-04     7.2796472727054487e-03    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.057   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2962978221242656e-04	   -1.4320992740414219e-04	    2.8641985480828437e-04	
Eapp : 	                     2.057	                     2.057	                     2.057	

Elapsed time: 00:00:01.785. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.79e-07	1.79e-07	1.79e-07	1.79e-07	1.79e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.71e-01	-3.71e-01	-3.71e-01	-3.71e-01	-3.71e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.36e-04	-3.36e-04	-3.36e-04	-3.36e-04	-3.36e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.27e-04	-8.27e-04	-8.27e-04	-8.27e-04	-8.27e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.36e+00	1.36e+00	1.36e+00	1.36e+00	1.36e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.36	   1.36	   1.36	   1.36	   1.36		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.79e-07	 1.79e-07	 1.79e-07		(1):H2+2#<->2H#     
  -3.71e-01	-3.71e-01	-3.71e-01		(2):N2+2#<->2N#     
  -3.36e-04	-3.36e-04	-3.36e-04		(3):N#+H#<->NH#+#   
  -8.27e-04	-8.27e-04	-8.27e-04		(4):NH#+H#<->NH2#+# 
   1.36e+00	 1.36e+00	 1.36e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.37	  -0.37	  -0.37		(2):N2+2#<->2N#     
   1.36	   1.36	   1.36		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-01	-1.39e-01	-1.39e-01	-1.39e-01	-1.39e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.59e-02	-4.59e-02	-4.59e-02	-4.59e-02	-4.59e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.33e-01	-1.33e-01	-1.33e-01	-1.33e-01	-1.33e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -1.45	  -1.45	  -1.45	  -1.45	  -1.45		Q_NH2
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e-01	-1.39e-01	-1.39e-01		Q_H  
  -4.59e-02	-4.59e-02	-4.59e-02		Q_N  
  -1.33e-01	-1.33e-01	-1.33e-01		Q_NH 
  -1.45e+00	-1.45e+00	-1.45e+00		Q_NH2
  -2.09e-01	-2.09e-01	-2.09e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -1.45	  -1.45	  -1.45		Q_NH2
  -0.21	  -0.21	  -0.21		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.67e-01	-4.67e-01	-4.67e-01	-4.67e-01	-4.67e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.02e-01	5.02e-01	5.02e-01	5.02e-01	5.02e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_H2 
   0.50	   0.50	   0.50	   0.50	   0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.67e-01	-4.67e-01	-4.67e-01		P_H2 
   5.02e-01	 5.02e-01	 5.02e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		P_H2
   0.50	   0.50	   0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	-9.98e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.98e-01	-9.98e-01	-9.98e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		E1

    
Progress : [========================================>>                                                          ]
Ratio    :   126/  315; Percent :  40.00%; Used Time :      00:03:44; Left Time :      00:05:43

D:\CATKINAS\Examples/result_map/par1/data158.mat

Run the sample 159 now @ T/K: 650 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.443. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.4613086372e-02
Q_N      =   1.5685308928e-02
Q_NH     =   5.7114083931e-02
Q_NH2    =   7.8537940497e-01
Q_v      =   7.7208115796e-02
P_H2     =   1.1885549466e+01
P_N2     =   3.9618498221e+00
P_NH3    =   7.6631830589e-04
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.5389939412516003e+02     9.5389896873960913e+02     4.2538555091224136e-04     9.9999955405616825e-01    (1):H2+2#<->2H#         1.161    0.159    2.081   1.35e+04   2.28e+05   5.89e-02 
2    :    1.6496078750384346e-04     2.3165603866429679e-05     1.4179518363741379e-04     1.4043097282067676e-01    (2):N2+2#<->2N#         1.972    0.146    2.081   6.98e-03   9.42e-02   7.42e-02 
3    :    1.1515903315970519e-01     1.1487544279243037e-01     2.8359036727482759e-04     9.9753740232534305e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.081   1.14e+02   2.61e+01   4.36e+00 
4    :    2.2547947786215574e-02     2.2264357418940749e-02     2.8359036727482759e-04     9.8742278587995502e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.081   6.11e+00   3.67e-01   1.66e+01 
5    :    2.8470752161154718e-04     1.1171543367195725e-06     2.8359036727482759e-04     3.9238666066708618e-03    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.081   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2538555091224136e-04	   -1.4179518363741379e-04	    2.8359036727482759e-04	
Eapp : 	                     2.081	                     2.081	                     2.081	

Elapsed time: 00:00:01.768. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.75e-07	2.75e-07	2.75e-07	2.75e-07	2.75e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.32e-01	-5.32e-01	-5.32e-01	-5.32e-01	-5.32e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.51e-04	-3.51e-04	-3.51e-04	-3.51e-04	-3.51e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.62e-04	-3.62e-04	-3.62e-04	-3.62e-04	-3.62e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e+00	1.53e+00	1.53e+00	1.53e+00	1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.53	  -0.53	  -0.53	  -0.53	  -0.53		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.53	   1.53	   1.53	   1.53	   1.53		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.75e-07	 2.75e-07	 2.75e-07		(1):H2+2#<->2H#     
  -5.32e-01	-5.32e-01	-5.32e-01		(2):N2+2#<->2N#     
  -3.51e-04	-3.51e-04	-3.51e-04		(3):N#+H#<->NH#+#   
  -3.62e-04	-3.62e-04	-3.62e-04		(4):NH#+H#<->NH2#+# 
   1.53e+00	 1.53e+00	 1.53e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.53	  -0.53	  -0.53		(2):N2+2#<->2N#     
   1.53	   1.53	   1.53		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e-01	-1.28e-01	-1.28e-01	-1.28e-01	-1.28e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.12e-02	-3.12e-02	-3.12e-02	-3.12e-02	-3.12e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.56e+00	-1.56e+00	-1.56e+00	-1.56e+00	-1.56e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.53e-01	-1.53e-01	-1.53e-01	-1.53e-01	-1.53e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -1.56	  -1.56	  -1.56	  -1.56	  -1.56		Q_NH2
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e-01	-1.28e-01	-1.28e-01		Q_H  
  -3.12e-02	-3.12e-02	-3.12e-02		Q_N  
  -1.14e-01	-1.14e-01	-1.14e-01		Q_NH 
  -1.56e+00	-1.56e+00	-1.56e+00		Q_NH2
  -1.53e-01	-1.53e-01	-1.53e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -1.56	  -1.56	  -1.56		Q_NH2
  -0.15	  -0.15	  -0.15		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.17e-01	-6.17e-01	-6.17e-01	-6.17e-01	-6.17e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.19e-01	6.19e-01	6.19e-01	6.19e-01	6.19e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.62	  -0.62	  -0.62	  -0.62	  -0.62		P_H2 
   0.62	   0.62	   0.62	   0.62	   0.62		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.17e-01	-6.17e-01	-6.17e-01		P_H2 
   6.19e-01	 6.19e-01	 6.19e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.62	  -0.62	  -0.62		P_H2
   0.62	   0.62	   0.62		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.19e+00	-1.19e+00	-1.19e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.19	  -1.19	  -1.19		E1

    
Progress : [==================================================>>                                                ]
Ratio    :   158/  315; Percent :  50.15%; Used Time :      00:04:35; Left Time :      00:04:39

D:\CATKINAS\Examples/result_map/par1/data159.mat

Run the sample 160 now @ T/K: 650 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.433. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.2262603224e-02
Q_N      =   1.0390166892e-02
Q_NH     =   4.7561761843e-02
Q_NH2    =   8.2068891990e-01
Q_v      =   5.9096548145e-02
P_H2     =   1.8837988891e+01
P_N2     =   6.2793296305e+00
P_NH3    =   7.7289652608e-04
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.8576020823070587e+02     8.8575977919356558e+02     4.2903714033585254e-04     9.9999951562834233e-01    (1):H2+2#<->2H#         1.161    0.159    2.098   1.35e+04   2.28e+05   5.89e-02 
2    :    1.5317726627063350e-04     1.0164886158682663e-05     1.4301238011195085e-04     6.6360279212212520e-02    (2):N2+2#<->2N#         1.972    0.146    2.098   6.98e-03   9.42e-02   7.42e-02 
3    :    7.3507938797481492e-02     7.3221914037257599e-02     2.8602476022390169e-04     9.9610892694172914e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.098   1.14e+02   2.61e+01   4.36e+00 
4    :    1.8093747577531370e-02     1.7807722817307470e-02     2.8602476022390169e-04     9.8419206640314338e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.098   6.11e+00   3.67e-01   1.66e+01 
5    :    2.8668488137994667e-04     6.6012115604499801e-07     2.8602476022390169e-04     2.3026019121326876e-03    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.098   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2903714033585254e-04	   -1.4301238011195085e-04	    2.8602476022390169e-04	
Eapp : 	                     2.098	                     2.098	                     2.098	

Elapsed time: 00:00:01.809. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.59e-07	3.59e-07	3.59e-07	3.59e-07	3.59e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.57e-01	-6.57e-01	-6.57e-01	-6.57e-01	-6.57e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.83e-04	-2.83e-04	-2.83e-04	-2.83e-04	-2.83e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.53e-04	3.53e-04	3.53e-04	3.53e-04	3.53e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.65e+00	1.65e+00	1.65e+00	1.65e+00	1.65e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.66	  -0.66	  -0.66	  -0.66	  -0.66		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.65	   1.65	   1.65	   1.65	   1.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.59e-07	 3.59e-07	 3.59e-07		(1):H2+2#<->2H#     
  -6.57e-01	-6.57e-01	-6.57e-01		(2):N2+2#<->2N#     
  -2.83e-04	-2.83e-04	-2.83e-04		(3):N#+H#<->NH#+#   
   3.53e-04	 3.53e-04	 3.53e-04		(4):NH#+H#<->NH2#+# 
   1.65e+00	 1.65e+00	 1.65e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.66	  -0.66	  -0.66		(2):N2+2#<->2N#     
   1.65	   1.65	   1.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	-2.07e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.48e-02	-9.48e-02	-9.48e-02	-9.48e-02	-9.48e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.64e+00	-1.64e+00	-1.64e+00	-1.64e+00	-1.64e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -1.64	  -1.64	  -1.64	  -1.64	  -1.64		Q_NH2
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e-01	-1.24e-01	-1.24e-01		Q_H  
  -2.07e-02	-2.07e-02	-2.07e-02		Q_N  
  -9.48e-02	-9.48e-02	-9.48e-02		Q_NH 
  -1.64e+00	-1.64e+00	-1.64e+00		Q_NH2
  -1.18e-01	-1.18e-01	-1.18e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -1.64	  -1.64	  -1.64		Q_NH2
  -0.12	  -0.12	  -0.12		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.41e-01	-7.41e-01	-7.41e-01	-7.41e-01	-7.41e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.04e-01	7.04e-01	7.04e-01	7.04e-01	7.04e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.74	  -0.74	  -0.74	  -0.74	  -0.74		P_H2 
   0.70	   0.70	   0.70	   0.70	   0.70		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.41e-01	-7.41e-01	-7.41e-01		P_H2 
   7.04e-01	 7.04e-01	 7.04e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.74	  -0.74	  -0.74		P_H2
   0.70	   0.70	   0.70		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.33e+00	-1.33e+00	-1.33e+00	-1.33e+00	-1.33e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.33	  -1.33	  -1.33	  -1.33	  -1.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.33e+00	-1.33e+00	-1.33e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.33	  -1.33	  -1.33		E1

    
Progress : [=============>>                                                                                     ]
Ratio    :    44/  315; Percent :  13.96%; Used Time :      00:01:35; Left Time :      00:09:58

D:\CATKINAS\Examples/result_map/par1/data160.mat

Run the sample 161 now @ T/K: 650 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.431. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.1746504734e-02
Q_N      =   6.7993228125e-03
Q_NH     =   3.9095528471e-02
Q_NH2    =   8.4580620021e-01
Q_v      =   4.6552443769e-02
P_H2     =   2.9856851832e+01
P_N2     =   9.9522839441e+00
P_NH3    =   7.9063929506e-04
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.7113684438476548e+02     8.7113640549856188e+02     4.3888620370507775e-04     9.9999949619143480e-01    (1):H2+2#<->2H#         1.161    0.159    2.109   1.35e+04   2.28e+05   5.89e-02 
2    :    1.5064840250277893e-04     4.3530012677530200e-06     1.4629540123502590e-04     2.8895104066388774e-02    (2):N2+2#<->2N#         1.972    0.146    2.109   6.98e-03   9.42e-02   7.42e-02 
3    :    4.7704844683338514e-02     4.7412253880868463e-02     2.9259080247005180e-04     9.9386664385111723e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.109   1.14e+02   2.61e+01   4.36e+00 
4    :    1.4749686352895017e-02     1.4457095550424966e-02     2.9259080247005180e-04     9.8016291360577823e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.109   6.11e+00   3.67e-01   1.66e+01 
5    :    2.9300982891389407e-04     4.1902644384222929e-07     2.9259080247005180e-04     1.4300764086837762e-03    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.109   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.3888620370507775e-04	   -1.4629540123502590e-04	    2.9259080247005180e-04	
Eapp : 	                     2.109	                     2.109	                     2.109	

Elapsed time: 00:00:01.775. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.10e-07	4.10e-07	4.10e-07	4.10e-07	4.10e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-01	-7.35e-01	-7.35e-01	-7.35e-01	-7.35e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-04	-1.85e-04	-1.85e-04	-1.85e-04	-1.85e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.52e-04	9.52e-04	9.52e-04	9.52e-04	9.52e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.73e+00	1.73e+00	1.73e+00	1.73e+00	1.73e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.74	  -0.74	  -0.74	  -0.74	  -0.74		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.73	   1.73	   1.73	   1.73	   1.73		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.10e-07	 4.10e-07	 4.10e-07		(1):H2+2#<->2H#     
  -7.35e-01	-7.35e-01	-7.35e-01		(2):N2+2#<->2N#     
  -1.85e-04	-1.85e-04	-1.85e-04		(3):N#+H#<->NH#+#   
   9.52e-04	 9.52e-04	 9.52e-04		(4):NH#+H#<->NH2#+# 
   1.73e+00	 1.73e+00	 1.73e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.74	  -0.74	  -0.74		(2):N2+2#<->2N#     
   1.73	   1.73	   1.73		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.23e-01	-1.23e-01	-1.23e-01	-1.23e-01	-1.23e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-02	-1.36e-02	-1.36e-02	-1.36e-02	-1.36e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.80e-02	-7.80e-02	-7.80e-02	-7.80e-02	-7.80e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.29e-02	-9.29e-02	-9.29e-02	-9.29e-02	-9.29e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH 
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		Q_NH2
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.23e-01	-1.23e-01	-1.23e-01		Q_H  
  -1.36e-02	-1.36e-02	-1.36e-02		Q_N  
  -7.80e-02	-7.80e-02	-7.80e-02		Q_NH 
  -1.69e+00	-1.69e+00	-1.69e+00		Q_NH2
  -9.29e-02	-9.29e-02	-9.29e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.08	  -0.08	  -0.08		Q_NH 
  -1.69	  -1.69	  -1.69		Q_NH2
  -0.09	  -0.09	  -0.09		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.15e-01	-8.15e-01	-8.15e-01	-8.15e-01	-8.15e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.57e-01	7.57e-01	7.57e-01	7.57e-01	7.57e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.81	  -0.81	  -0.81	  -0.81	  -0.81		P_H2 
   0.76	   0.76	   0.76	   0.76	   0.76		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.15e-01	-8.15e-01	-8.15e-01		P_H2 
   7.57e-01	 7.57e-01	 7.57e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.81	  -0.81	  -0.81		P_H2
   0.76	   0.76	   0.76		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.42	  -1.42	  -1.42	  -1.42	  -1.42		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.42e+00	-1.42e+00	-1.42e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.42	  -1.42	  -1.42		E1

    
Progress : [=======================>>                                                                           ]
Ratio    :    74/  315; Percent :  23.49%; Used Time :      00:02:25; Left Time :      00:08:02

D:\CATKINAS\Examples/result_map/par1/data161.mat

Run the sample 162 now @ T/K: 650 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.440. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.2066142650e-02
Q_N      =   4.4227265520e-03
Q_NH     =   3.1902056911e-02
Q_NH2    =   8.6443999222e-01
Q_v      =   3.7169081666e-02
P_H2     =   4.7320581843e+01
P_N2     =   1.5773527281e+01
P_NH3    =   8.1266200855e-04
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.8017927725242646e+02     8.8017882614134965e+02     4.5111107689499712e-04     9.9999948747818934e-01    (1):H2+2#<->2H#         1.161    0.159    2.116   1.35e+04   2.28e+05   5.89e-02 
2    :    1.5221213852775880e-04     1.8417795627597696e-06     1.5037035896499904e-04     1.2100083347977440e-02    (2):N2+2#<->2N#         1.972    0.146    2.116   6.98e-03   9.42e-02   7.42e-02 
3    :    3.1190999430135157e-02     3.0890258712205160e-02     3.0074071792999808e-04     9.9035809292986499e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.116   1.14e+02   2.61e+01   4.36e+00 
4    :    1.2098088559641410e-02     1.1797347841711412e-02     3.0074071792999808e-04     9.7514146830324477e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.116   6.11e+00   3.67e-01   1.66e+01 
5    :    3.0101528704709396e-04     2.7456911709588119e-07     3.0074071792999808e-04     9.1214343227998494e-04    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.116   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5111107689499712e-04	   -1.5037035896499904e-04	    3.0074071792999808e-04	
Eapp : 	                     2.116	                     2.116	                     2.116	

Elapsed time: 00:00:01.922. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.35e-07	4.35e-07	4.35e-07	4.35e-07	4.35e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.80e-01	-7.80e-01	-7.80e-01	-7.80e-01	-7.80e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.90e-05	-9.90e-05	-9.90e-05	-9.90e-05	-9.90e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.33e-03	1.33e-03	1.33e-03	1.33e-03	1.33e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.78e+00	1.78e+00	1.78e+00	1.78e+00	1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.78	  -0.78	  -0.78	  -0.78	  -0.78		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.78	   1.78	   1.78	   1.78	   1.78		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.35e-07	 4.35e-07	 4.35e-07		(1):H2+2#<->2H#     
  -7.80e-01	-7.80e-01	-7.80e-01		(2):N2+2#<->2N#     
  -9.90e-05	-9.90e-05	-9.90e-05		(3):N#+H#<->NH#+#   
   1.33e-03	 1.33e-03	 1.33e-03		(4):NH#+H#<->NH2#+# 
   1.78e+00	 1.78e+00	 1.78e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.78	  -0.78	  -0.78		(2):N2+2#<->2N#     
   1.78	   1.78	   1.78		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.83e-03	-8.83e-03	-8.83e-03	-8.83e-03	-8.83e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.37e-02	-6.37e-02	-6.37e-02	-6.37e-02	-6.37e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.73e+00	-1.73e+00	-1.73e+00	-1.73e+00	-1.73e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.42e-02	-7.42e-02	-7.42e-02	-7.42e-02	-7.42e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH 
  -1.73	  -1.73	  -1.73	  -1.73	  -1.73		Q_NH2
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e-01	-1.24e-01	-1.24e-01		Q_H  
  -8.83e-03	-8.83e-03	-8.83e-03		Q_N  
  -6.37e-02	-6.37e-02	-6.37e-02		Q_NH 
  -1.73e+00	-1.73e+00	-1.73e+00		Q_NH2
  -7.42e-02	-7.42e-02	-7.42e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H  
  -0.06	  -0.06	  -0.06		Q_NH 
  -1.73	  -1.73	  -1.73		Q_NH2
  -0.07	  -0.07	  -0.07		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.49e-01	-8.49e-01	-8.49e-01	-8.49e-01	-8.49e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.89e-01	7.89e-01	7.89e-01	7.89e-01	7.89e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.85	  -0.85	  -0.85	  -0.85	  -0.85		P_H2 
   0.79	   0.79	   0.79	   0.79	   0.79		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.49e-01	-8.49e-01	-8.49e-01		P_H2 
   7.89e-01	 7.89e-01	 7.89e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.85	  -0.85	  -0.85		P_H2
   0.79	   0.79	   0.79		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		E1

    
Progress : [==============================================================>>                                    ]
Ratio    :   198/  315; Percent :  62.85%; Used Time :      00:05:45; Left Time :      00:03:28

D:\CATKINAS\Examples/result_map/par1/data162.mat

Run the sample 163 now @ T/K: 650 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.415. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.2662641004e-02
Q_N      =   2.8707887940e-03
Q_NH     =   2.5925645083e-02
Q_NH2    =   8.7873285897e-01
Q_v      =   2.9808066145e-02
P_H2     =   7.4998748535e+01
P_N2     =   2.4999582845e+01
P_NH3    =   8.3430971883e-04
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.9717883607066403e+02     8.9717837294287926e+02     4.6312778469452027e-04     9.9999948379546411e-01    (1):H2+2#<->2H#         1.161    0.159    2.120   1.35e+04   2.28e+05   5.89e-02 
2    :    1.5515192507877784e-04     7.7599684727109105e-07     1.5437592823150677e-04     5.0015289650907086e-03    (2):N2+2#<->2N#         1.972    0.146    2.120   6.98e-03   9.42e-02   7.42e-02 
3    :    2.0440635035269064e-02     2.0131883178806050e-02     3.0875185646301353e-04     9.8489519254512981e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.120   1.14e+02   2.61e+01   4.36e+00 
4    :    9.9261671644794713e-03     9.6174153080164568e-03     3.0875185646301353e-04     9.6889515848898111e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.120   6.11e+00   3.67e-01   1.66e+01 
5    :    3.0893314609730700e-04     1.8128963429346041e-07     3.0875185646301353e-04     5.8682480848577594e-04    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.120   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.6312778469452027e-04	   -1.5437592823150677e-04	    3.0875185646301353e-04	
Eapp : 	                     2.120	                     2.120	                     2.120	

Elapsed time: 00:00:01.965. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.45e-07	4.45e-07	4.45e-07	4.45e-07	4.45e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.05e-01	-8.05e-01	-8.05e-01	-8.05e-01	-8.05e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.56e-05	-3.56e-05	-3.56e-05	-3.56e-05	-3.56e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e-03	1.54e-03	1.54e-03	1.54e-03	1.54e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.80e+00	1.80e+00	1.80e+00	1.80e+00	1.80e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.81	  -0.81	  -0.81	  -0.81	  -0.81		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.80	   1.80	   1.80	   1.80	   1.80		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.45e-07	 4.45e-07	 4.45e-07		(1):H2+2#<->2H#     
  -8.05e-01	-8.05e-01	-8.05e-01		(2):N2+2#<->2N#     
  -3.56e-05	-3.56e-05	-3.56e-05		(3):N#+H#<->NH#+#   
   1.54e-03	 1.54e-03	 1.54e-03		(4):NH#+H#<->NH2#+# 
   1.80e+00	 1.80e+00	 1.80e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.81	  -0.81	  -0.81		(2):N2+2#<->2N#     
   1.80	   1.80	   1.80		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e-01	-1.25e-01	-1.25e-01	-1.25e-01	-1.25e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.74e-03	-5.74e-03	-5.74e-03	-5.74e-03	-5.74e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.18e-02	-5.18e-02	-5.18e-02	-5.18e-02	-5.18e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.96e-02	-5.96e-02	-5.96e-02	-5.96e-02	-5.96e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -1.76	  -1.76	  -1.76	  -1.76	  -1.76		Q_NH2
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.25e-01	-1.25e-01	-1.25e-01		Q_H  
  -5.74e-03	-5.74e-03	-5.74e-03		Q_N  
  -5.18e-02	-5.18e-02	-5.18e-02		Q_NH 
  -1.76e+00	-1.76e+00	-1.76e+00		Q_NH2
  -5.96e-02	-5.96e-02	-5.96e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H  
  -0.05	  -0.05	  -0.05		Q_NH 
  -1.76	  -1.76	  -1.76		Q_NH2
  -0.06	  -0.06	  -0.06		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.63e-01	-8.63e-01	-8.63e-01	-8.63e-01	-8.63e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.09e-01	8.09e-01	8.09e-01	8.09e-01	8.09e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		P_H2 
   0.81	   0.81	   0.81	   0.81	   0.81		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.63e-01	-8.63e-01	-8.63e-01		P_H2 
   8.09e-01	 8.09e-01	 8.09e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.86	  -0.86	  -0.86		P_H2
   0.81	   0.81	   0.81		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		E1

    
Progress : [>>                                                                                                  ]
Ratio    :     3/  315; Percent :   0.95%; Used Time :      00:00:14; Left Time :      00:24:52

D:\CATKINAS\Examples/result_map/par1/data163.mat

Run the sample 164 now @ T/K: 650 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.164. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.552
Elapsed time: 00:00:00.255. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.3286604230e-02
Q_N      =   1.8651586244e-03
Q_NH     =   2.1023528341e-02
Q_NH2    =   8.8991162337e-01
Q_v      =   2.3913085436e-02
P_H2     =   1.1886570916e+02
P_N2     =   3.9621903055e+01
P_NH3    =   8.5351519717e-04
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.1513511023941771e+02     9.1513463645061529e+02     4.7378880234230501e-04     9.9999948227447832e-01    (1):H2+2#<->2H#         1.161    0.159    2.123   1.35e+04   2.28e+05   5.89e-02 
2    :    1.5825715938939310e-04     3.2755860862474941e-07     1.5792960078076833e-04     2.0697869839732728e-03    (2):N2+2#<->2N#         1.972    0.146    2.123   6.98e-03   9.42e-02   7.42e-02 
3    :    1.3412570351744542e-02     1.3096711150183005e-02     3.1585920156153665e-04     9.7645050924035204e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.123   1.14e+02   2.61e+01   4.36e+00 
4    :    8.1294416200525122e-03     7.8135824184909757e-03     3.1585920156153665e-04     9.6114626116725888e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.123   6.11e+00   3.67e-01   1.66e+01 
5    :    3.1597856204163498e-04     1.1936048009827962e-07     3.1585920156153665e-04     3.7774866537481125e-04    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.123   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7378880234230501e-04	   -1.5792960078076833e-04	    3.1585920156153665e-04	
Eapp : 	                     2.123	                     2.123	                     2.123	

Elapsed time: 00:00:02.242. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.49e-07	4.49e-07	4.49e-07	4.49e-07	4.49e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.21e-01	-8.21e-01	-8.21e-01	-8.21e-01	-8.21e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.59e-06	7.59e-06	7.59e-06	7.59e-06	7.59e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.64e-03	1.64e-03	1.64e-03	1.64e-03	1.64e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.82e+00	1.82e+00	1.82e+00	1.82e+00	1.82e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.82	  -0.82	  -0.82	  -0.82	  -0.82		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.82	   1.82	   1.82	   1.82	   1.82		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.49e-07	 4.49e-07	 4.49e-07		(1):H2+2#<->2H#     
  -8.21e-01	-8.21e-01	-8.21e-01		(2):N2+2#<->2N#     
   7.59e-06	 7.59e-06	 7.59e-06		(3):N#+H#<->NH#+#   
   1.64e-03	 1.64e-03	 1.64e-03		(4):NH#+H#<->NH2#+# 
   1.82e+00	 1.82e+00	 1.82e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.82	  -0.82	  -0.82		(2):N2+2#<->2N#     
   1.82	   1.82	   1.82		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.163. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e-01	-1.26e-01	-1.26e-01	-1.26e-01	-1.26e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.73e-03	-3.73e-03	-3.73e-03	-3.73e-03	-3.73e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.20e-02	-4.20e-02	-4.20e-02	-4.20e-02	-4.20e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.78e-02	-4.78e-02	-4.78e-02	-4.78e-02	-4.78e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		Q_NH2
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.26e-01	-1.26e-01	-1.26e-01		Q_H  
  -3.73e-03	-3.73e-03	-3.73e-03		Q_N  
  -4.20e-02	-4.20e-02	-4.20e-02		Q_NH 
  -1.78e+00	-1.78e+00	-1.78e+00		Q_NH2
  -4.78e-02	-4.78e-02	-4.78e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H  
  -0.04	  -0.04	  -0.04		Q_NH 
  -1.78	  -1.78	  -1.78		Q_NH2
  -0.05	  -0.05	  -0.05		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.68e-01	-8.68e-01	-8.68e-01	-8.68e-01	-8.68e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.23e-01	8.23e-01	8.23e-01	8.23e-01	8.23e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.87	  -0.87	  -0.87	  -0.87	  -0.87		P_H2 
   0.82	   0.82	   0.82	   0.82	   0.82		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.68e-01	-8.68e-01	-8.68e-01		P_H2 
   8.23e-01	 8.23e-01	 8.23e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.87	  -0.87	  -0.87		P_H2
   0.82	   0.82	   0.82		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.52e+00	-1.52e+00	-1.52e+00	-1.52e+00	-1.52e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.52	  -1.52	  -1.52	  -1.52	  -1.52		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.52e+00	-1.52e+00	-1.52e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.52	  -1.52	  -1.52		E1

    
Progress : [======================================>>                                                            ]
Ratio    :   120/  315; Percent :  38.09%; Used Time :      00:03:35; Left Time :      00:05:57

D:\CATKINAS\Examples/result_map/par1/data164.mat

Run the sample 165 now @ T/K: 650 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.171. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.629
Elapsed time: 00:00:00.246. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.3845995352e-02
Q_N      =   1.2165648411e-03
Q_NH     =   1.7034994235e-02
Q_NH2    =   8.9873974784e-01
Q_v      =   1.9162697729e-02
P_H2     =   1.8839017778e+02
P_N2     =   6.2796725928e+01
P_NH3    =   8.6971889693e-04
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.3138439103425469e+02     9.3138390825073088e+02     4.8278352385296234e-04     9.9999948164954400e-01    (1):H2+2#<->2H#         1.161    0.159    2.125   1.35e+04   2.28e+05   5.89e-02 
2    :    1.6106719802952215e-04     1.3935674520136307e-07     1.6092784128432080e-04     8.6520872596182040e-04    (2):N2+2#<->2N#         1.972    0.146    2.125   6.98e-03   9.42e-02   7.42e-02 
3    :    8.8257855343785978e-03     8.5039298518099563e-03     3.2185568256864160e-04     9.6353234719845227e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.125   1.14e+02   2.61e+01   4.36e+00 
4    :    6.6453670149400276e-03     6.3235113323713860e-03     3.2185568256864160e-04     9.5156690641087993e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.125   6.11e+00   3.67e-01   1.66e+01 
5    :    3.2193378602840030e-04     7.8103459758709426e-08     3.2185568256864160e-04     2.4260721660266909e-04    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.125   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.8278352385296234e-04	   -1.6092784128432080e-04	    3.2185568256864160e-04	
Eapp : 	                     2.125	                     2.125	                     2.125	

Elapsed time: 00:00:02.486. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.51e-07	4.51e-07	4.51e-07	4.51e-07	4.51e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.32e-01	-8.32e-01	-8.32e-01	-8.32e-01	-8.32e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.62e-05	3.62e-05	3.62e-05	3.62e-05	3.62e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.70e-03	1.70e-03	1.70e-03	1.70e-03	1.70e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.83e+00	1.83e+00	1.83e+00	1.83e+00	1.83e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.83	  -0.83	  -0.83	  -0.83	  -0.83		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.83	   1.83	   1.83	   1.83	   1.83		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.51e-07	 4.51e-07	 4.51e-07		(1):H2+2#<->2H#     
  -8.32e-01	-8.32e-01	-8.32e-01		(2):N2+2#<->2N#     
   3.62e-05	 3.62e-05	 3.62e-05		(3):N#+H#<->NH#+#   
   1.70e-03	 1.70e-03	 1.70e-03		(4):NH#+H#<->NH2#+# 
   1.83e+00	 1.83e+00	 1.83e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.83	  -0.83	  -0.83		(2):N2+2#<->2N#     
   1.83	   1.83	   1.83		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e-01	-1.28e-01	-1.28e-01	-1.28e-01	-1.28e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.43e-03	-2.43e-03	-2.43e-03	-2.43e-03	-2.43e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.41e-02	-3.41e-02	-3.41e-02	-3.41e-02	-3.41e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.80e+00	-1.80e+00	-1.80e+00	-1.80e+00	-1.80e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.83e-02	-3.83e-02	-3.83e-02	-3.83e-02	-3.83e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -1.80	  -1.80	  -1.80	  -1.80	  -1.80		Q_NH2
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e-01	-1.28e-01	-1.28e-01		Q_H  
  -2.43e-03	-2.43e-03	-2.43e-03		Q_N  
  -3.41e-02	-3.41e-02	-3.41e-02		Q_NH 
  -1.80e+00	-1.80e+00	-1.80e+00		Q_NH2
  -3.83e-02	-3.83e-02	-3.83e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.80	  -1.80	  -1.80		Q_NH2
  -0.04	  -0.04	  -0.04		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.69e-01	-8.69e-01	-8.69e-01	-8.69e-01	-8.69e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.32e-01	8.32e-01	8.32e-01	8.32e-01	8.32e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.87	  -0.87	  -0.87	  -0.87	  -0.87		P_H2 
   0.83	   0.83	   0.83	   0.83	   0.83		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.69e-01	-8.69e-01	-8.69e-01		P_H2 
   8.32e-01	 8.32e-01	 8.32e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.87	  -0.87	  -0.87		P_H2
   0.83	   0.83	   0.83		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.54	  -1.54	  -1.54	  -1.54	  -1.54		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.54e+00	-1.54e+00	-1.54e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.54	  -1.54	  -1.54		E1

    
Progress : [================================================================================>>                  ]
Ratio    :   254/  315; Percent :  80.63%; Used Time :      00:07:14; Left Time :      00:01:46

D:\CATKINAS\Examples/result_map/par1/data165.mat

Run the sample 166 now @ T/K: 650 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.550
Elapsed time: 00:00:00.269. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.4317043097e-02
Q_N      =   7.9943459741e-04
Q_NH     =   1.3807870400e-02
Q_NH2    =   9.0574189701e-01
Q_v      =   1.5333754892e-02
P_H2     =   2.9857905335e+02
P_N2     =   9.9526351118e+01
P_NH3    =   8.8303867122e-04
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.4517836377790286e+02     9.4517787360053296e+02     4.9017736983292541e-04     9.9999948139167316e-01    (1):H2+2#<->2H#         1.161    0.159    2.127   1.35e+04   2.28e+05   5.89e-02 
2    :    1.6345263261582422e-04     6.0176004849084987e-08     1.6339245661097513e-04     3.6815561723329020e-04    (2):N2+2#<->2N#         1.972    0.146    2.127   6.98e-03   9.42e-02   7.42e-02 
3    :    5.8424291741748747e-03     5.5156442609529252e-03     3.2678491322195026e-04     9.4406694484779918e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.127   1.14e+02   2.61e+01   4.36e+00 
4    :    5.4262036693944931e-03     5.0994187561725435e-03     3.2678491322195026e-04     9.3977651169543808e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.127   6.11e+00   3.67e-01   1.66e+01 
5    :    3.2683568879394954e-04     5.0775571999299544e-08     3.2678491322195026e-04     1.5535504150928424e-04    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.127   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.9017736983292541e-04	   -1.6339245661097513e-04	    3.2678491322195026e-04	
Eapp : 	                     2.127	                     2.127	                     2.127	

Elapsed time: 00:00:02.233. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.51e-07	4.51e-07	4.51e-07	4.51e-07	4.51e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.40e-01	-8.40e-01	-8.40e-01	-8.40e-01	-8.40e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.48e-05	5.48e-05	5.48e-05	5.48e-05	5.48e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.72e-03	1.72e-03	1.72e-03	1.72e-03	1.72e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.84e+00	1.84e+00	1.84e+00	1.84e+00	1.84e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.84	  -0.84	  -0.84	  -0.84	  -0.84		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.84	   1.84	   1.84	   1.84	   1.84		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.51e-07	 4.51e-07	 4.51e-07		(1):H2+2#<->2H#     
  -8.40e-01	-8.40e-01	-8.40e-01		(2):N2+2#<->2N#     
   5.48e-05	 5.48e-05	 5.48e-05		(3):N#+H#<->NH#+#   
   1.72e-03	 1.72e-03	 1.72e-03		(4):NH#+H#<->NH2#+# 
   1.84e+00	 1.84e+00	 1.84e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.84	  -0.84	  -0.84		(2):N2+2#<->2N#     
   1.84	   1.84	   1.84		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-01	-1.29e-01	-1.29e-01	-1.29e-01	-1.29e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.60e-03	-1.60e-03	-1.60e-03	-1.60e-03	-1.60e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.76e-02	-2.76e-02	-2.76e-02	-2.76e-02	-2.76e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.81e+00	-1.81e+00	-1.81e+00	-1.81e+00	-1.81e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.07e-02	-3.07e-02	-3.07e-02	-3.07e-02	-3.07e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -1.81	  -1.81	  -1.81	  -1.81	  -1.81		Q_NH2
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.29e-01	-1.29e-01	-1.29e-01		Q_H  
  -1.60e-03	-1.60e-03	-1.60e-03		Q_N  
  -2.76e-02	-2.76e-02	-2.76e-02		Q_NH 
  -1.81e+00	-1.81e+00	-1.81e+00		Q_NH2
  -3.07e-02	-3.07e-02	-3.07e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.81	  -1.81	  -1.81		Q_NH2
  -0.03	  -0.03	  -0.03		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.69e-01	-8.69e-01	-8.69e-01	-8.69e-01	-8.69e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.102. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.40e-01	8.40e-01	8.40e-01	8.40e-01	8.40e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.87	  -0.87	  -0.87	  -0.87	  -0.87		P_H2 
   0.84	   0.84	   0.84	   0.84	   0.84		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.69e-01	-8.69e-01	-8.69e-01		P_H2 
   8.40e-01	 8.40e-01	 8.40e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.87	  -0.87	  -0.87		P_H2
   0.84	   0.84	   0.84		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.55e+00	-1.55e+00	-1.55e+00	-1.55e+00	-1.55e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.55	  -1.55	  -1.55	  -1.55	  -1.55		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.55e+00	-1.55e+00	-1.55e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.55	  -1.55	  -1.55		E1

    
Progress : [=================>>                                                                                 ]
Ratio    :    55/  315; Percent :  17.46%; Used Time :      00:01:51; Left Time :      00:08:59

D:\CATKINAS\Examples/result_map/par1/data166.mat

Run the sample 167 now @ T/K: 650 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.596
Elapsed time: 00:00:00.260. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.4702340471e-02
Q_N      =   5.3158555224e-04
Q_NH     =   1.1207471788e-02
Q_NH2    =   9.1130561190e-01
Q_v      =   1.2252990292e-02
P_H2     =   4.7321666761e+02
P_N2     =   1.5773888920e+02
P_NH3    =   8.9383554166e-04
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.5653664578445841e+02     9.5653614961371397e+02     4.9617074444216252e-04     9.9999948128412364e-01    (1):H2+2#<->2H#         1.161    0.159    2.128   1.35e+04   2.28e+05   5.89e-02 
2    :    1.6541685563140808e-04     2.6607484020569576e-08     1.6539024814738753e-04     1.6085110504009334e-04    (2):N2+2#<->2N#         1.972    0.146    2.128   6.98e-03   9.42e-02   7.42e-02 
3    :    3.9082074330870197e-03     3.5774269367922448e-03     3.3078049629477505e-04     9.1536260499010980e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.128   1.14e+02   2.61e+01   4.36e+00 
4    :    4.4306859040818087e-03     4.0999054077870342e-03     3.3078049629477505e-04     9.2534327563368002e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.128   6.11e+00   3.67e-01   1.66e+01 
5    :    3.3081331488082590e-04     3.2818586050880936e-08     3.3078049629477505e-04     9.9205759183857784e-05    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.128   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.9617074444216252e-04	   -1.6539024814738753e-04	    3.3078049629477505e-04	
Eapp : 	                     2.128	                     2.128	                     2.128	

Elapsed time: 00:00:02.359. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.51e-07	4.51e-07	4.51e-07	4.51e-07	4.51e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.45e-01	-8.45e-01	-8.45e-01	-8.45e-01	-8.45e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.69e-05	6.69e-05	6.69e-05	6.69e-05	6.69e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.73e-03	1.73e-03	1.73e-03	1.73e-03	1.73e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.84e+00	1.84e+00	1.84e+00	1.84e+00	1.84e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.85	  -0.85	  -0.85	  -0.85	  -0.85		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.84	   1.84	   1.84	   1.84	   1.84		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.51e-07	 4.51e-07	 4.51e-07		(1):H2+2#<->2H#     
  -8.45e-01	-8.45e-01	-8.45e-01		(2):N2+2#<->2N#     
   6.69e-05	 6.69e-05	 6.69e-05		(3):N#+H#<->NH#+#   
   1.73e-03	 1.73e-03	 1.73e-03		(4):NH#+H#<->NH2#+# 
   1.84e+00	 1.84e+00	 1.84e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.85	  -0.85	  -0.85		(2):N2+2#<->2N#     
   1.84	   1.84	   1.84		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-01	-1.29e-01	-1.29e-01	-1.29e-01	-1.29e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e-03	-1.06e-03	-1.06e-03	-1.06e-03	-1.06e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.24e-02	-2.24e-02	-2.24e-02	-2.24e-02	-2.24e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.82e+00	-1.82e+00	-1.82e+00	-1.82e+00	-1.82e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.45e-02	-2.45e-02	-2.45e-02	-2.45e-02	-2.45e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.82	  -1.82	  -1.82	  -1.82	  -1.82		Q_NH2
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.29e-01	-1.29e-01	-1.29e-01		Q_H  
  -1.06e-03	-1.06e-03	-1.06e-03		Q_N  
  -2.24e-02	-2.24e-02	-2.24e-02		Q_NH 
  -1.82e+00	-1.82e+00	-1.82e+00		Q_NH2
  -2.45e-02	-2.45e-02	-2.45e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.82	  -1.82	  -1.82		Q_NH2
  -0.02	  -0.02	  -0.02		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.69e-01	-8.69e-01	-8.69e-01	-8.69e-01	-8.69e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.46e-01	8.46e-01	8.46e-01	8.46e-01	8.46e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.87	  -0.87	  -0.87	  -0.87	  -0.87		P_H2 
   0.85	   0.85	   0.85	   0.85	   0.85		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.69e-01	-8.69e-01	-8.69e-01		P_H2 
   8.46e-01	 8.46e-01	 8.46e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.87	  -0.87	  -0.87		P_H2
   0.85	   0.85	   0.85		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.55e+00	-1.55e+00	-1.55e+00	-1.55e+00	-1.55e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.55	  -1.55	  -1.55	  -1.55	  -1.55		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.55e+00	-1.55e+00	-1.55e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.55	  -1.55	  -1.55		E1

    
Progress : [=================>>                                                                                 ]
Ratio    :    54/  315; Percent :  17.14%; Used Time :      00:01:49; Left Time :      00:08:58

D:\CATKINAS\Examples/result_map/par1/data167.mat

Run the sample 168 now @ T/K: 650 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.0336  -1.4457  -1.5111 
       G  -0.9271  -1.3378  -1.8366 
       H   0.1065   0.1079  -0.3255 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1061   0.1113   0.1504 
     TdS   1.0336   1.4457   1.5111 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.524    0.446   -1.078   -0.951   -0.129   -1.524    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.161    1.002    0.159    1.35e+04   2.28e+05   5.89e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    1.972    1.826    0.146    6.98e-03   9.42e-02   7.42e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.14e+02   2.61e+01   4.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.11e+00   3.67e-01   1.66e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.773    0.211    5.61e-03   2.45e-01   2.29e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.564 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.160. Damped up, return with the residue |dy/dt| ~= 10^00008, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.576
Elapsed time: 00:00:00.241. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.5013030151e-02
Q_N      =   3.5968646864e-04
Q_NH     =   9.1185731305e-03
Q_NH2    =   9.1572908341e-01
Q_v      =   9.7796268397e-03
P_H2     =   7.4999864622e+02
P_N2     =   2.4999954874e+02
P_NH3    =   9.0251959250e-04
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.6574495514745104e+02     9.6574445415616435e+02     5.0099128667055340e-04     9.9999948123851545e-01    (1):H2+2#<->2H#         1.161    0.159    2.129   1.35e+04   2.28e+05   5.89e-02 
2    :    1.6700927719436693e-04     1.2181637515800531e-08     1.6699709555685112e-04     7.2939885259328612e-05    (2):N2+2#<->2N#         1.972    0.146    2.129   6.98e-03   9.42e-02   7.42e-02 
3    :    2.6571064591552739e-03     2.3231122680415716e-03     3.3399419111370223e-04     8.7430153957027257e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.129   1.14e+02   2.61e+01   4.36e+00 
4    :    3.6221848711873264e-03     3.2881906800736240e-03     3.3399419111370223e-04     9.0779206390859302e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.129   6.11e+00   3.67e-01   1.66e+01 
5    :    3.3401530067820955e-04     2.1109564507301782e-08     3.3399419111370223e-04     6.3199393753637486e-05    (5):NH2#+H#<->NH3+2#    1.984    0.211    2.129   5.61e-03   2.45e-01   2.29e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.0099128667055340e-04	   -1.6699709555685112e-04	    3.3399419111370223e-04	
Eapp : 	                     2.129	                     2.129	                     2.129	

Elapsed time: 00:00:02.255. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.51e-07	4.51e-07	4.51e-07	4.51e-07	4.51e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.50e-01	-8.50e-01	-8.50e-01	-8.50e-01	-8.50e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.48e-05	7.48e-05	7.48e-05	7.48e-05	7.48e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.73e-03	1.73e-03	1.73e-03	1.73e-03	1.73e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.85e+00	1.85e+00	1.85e+00	1.85e+00	1.85e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.85	  -0.85	  -0.85	  -0.85	  -0.85		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.85	   1.85	   1.85	   1.85	   1.85		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.51e-07	 4.51e-07	 4.51e-07		(1):H2+2#<->2H#     
  -8.50e-01	-8.50e-01	-8.50e-01		(2):N2+2#<->2N#     
   7.48e-05	 7.48e-05	 7.48e-05		(3):N#+H#<->NH#+#   
   1.73e-03	 1.73e-03	 1.73e-03		(4):NH#+H#<->NH2#+# 
   1.85e+00	 1.85e+00	 1.85e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.85	  -0.85	  -0.85		(2):N2+2#<->2N#     
   1.85	   1.85	   1.85		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e-01	-1.30e-01	-1.30e-01	-1.30e-01	-1.30e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.19e-04	-7.19e-04	-7.19e-04	-7.19e-04	-7.19e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.82e-02	-1.82e-02	-1.82e-02	-1.82e-02	-1.82e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.83e+00	-1.83e+00	-1.83e+00	-1.83e+00	-1.83e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.96e-02	-1.96e-02	-1.96e-02	-1.96e-02	-1.96e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -1.83	  -1.83	  -1.83	  -1.83	  -1.83		Q_NH2
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.30e-01	-1.30e-01	-1.30e-01		Q_H  
  -7.19e-04	-7.19e-04	-7.19e-04		Q_N  
  -1.82e-02	-1.82e-02	-1.82e-02		Q_NH 
  -1.83e+00	-1.83e+00	-1.83e+00		Q_NH2
  -1.96e-02	-1.96e-02	-1.96e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.83	  -1.83	  -1.83		Q_NH2
  -0.02	  -0.02	  -0.02		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.69e-01	-8.69e-01	-8.69e-01	-8.69e-01	-8.69e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.50e-01	8.50e-01	8.50e-01	8.50e-01	8.50e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.87	  -0.87	  -0.87	  -0.87	  -0.87		P_H2 
   0.85	   0.85	   0.85	   0.85	   0.85		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.69e-01	-8.69e-01	-8.69e-01		P_H2 
   8.50e-01	 8.50e-01	 8.50e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.87	  -0.87	  -0.87		P_H2
   0.85	   0.85	   0.85		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.56e+00	-1.56e+00	-1.56e+00	-1.56e+00	-1.56e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.56	  -1.56	  -1.56	  -1.56	  -1.56		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.56e+00	-1.56e+00	-1.56e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.56	  -1.56	  -1.56		E1

    
Progress : [========================================================================>>                          ]
Ratio    :   228/  315; Percent :  72.38%; Used Time :      00:06:29; Left Time :      00:02:31

D:\CATKINAS\Examples/result_map/par1/data168.mat

Run the sample 169 now @ T/K: 700 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.415. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.1701125166e-02
Q_N      =   1.5557788786e-02
Q_NH     =   2.0387913804e-03
Q_NH2    =   9.2595935802e-04
Q_v      =   9.4977633531e-01
P_H2     =   7.4994042862e-02
P_N2     =   2.4998014287e-02
P_NH3    =   3.9714256283e-06
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.8797581669087242e+02     8.8797581464379016e+02     2.0470822125751338e-06     9.9999999769466441e-01    (1):H2+2#<->2H#         1.256    0.254    1.490   1.31e+04   8.84e+05   1.49e-02 
2    :    2.5257489818378650e-04     2.5189253744626147e-04     6.8236073752504460e-07     9.9729838260875581e-01    (2):N2+2#<->2N#         2.099    0.273    1.490   1.12e-02   1.04e+00   1.08e-02 
3    :    3.7312372906944863e-01     3.7312236434797358e-01     1.3647214750500892e-06     9.9999634244254998e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.490   7.57e+02   1.93e+02   3.93e+00 
4    :    3.2397464664866231e-03     3.2383817450115731e-03     1.3647214750500892e-06     9.9957875670544982e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.490   5.01e+01   3.68e+00   1.36e+01 
5    :    2.2264734943091094e-06     8.6175201925902031e-07     1.3647214750500892e-06     3.8704795788571833e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.490   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0470822125751338e-06	   -6.8236073752504460e-07	    1.3647214750500892e-06	
Eapp : 	                     1.490	                     1.490	                     1.490	

Elapsed time: 00:00:01.814. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.40e-09	3.40e-09	3.40e-09	3.40e-09	3.40e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.32e-03	1.32e-03	1.32e-03	1.32e-03	1.32e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.64e-06	3.64e-06	3.64e-06	3.64e-06	3.64e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.20e-04	4.20e-04	4.20e-04	4.20e-04	4.20e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.12e-01	6.12e-01	6.12e-01	6.12e-01	6.12e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.40e-09	 3.40e-09	 3.40e-09		(1):H2+2#<->2H#     
   1.32e-03	 1.32e-03	 1.32e-03		(2):N2+2#<->2N#     
   3.64e-06	 3.64e-06	 3.64e-06		(3):N#+H#<->NH#+#   
   4.20e-04	 4.20e-04	 4.20e-04		(4):NH#+H#<->NH2#+# 
   6.12e-01	 6.12e-01	 6.12e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.89e-02	-3.89e-02	-3.89e-02	-3.89e-02	-3.89e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.91e-02	-1.91e-02	-1.91e-02	-1.91e-02	-1.91e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.50e-03	-2.50e-03	-2.50e-03	-2.50e-03	-2.50e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-03	-1.14e-03	-1.14e-03	-1.14e-03	-1.14e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.89e-02	-3.89e-02	-3.89e-02		Q_H  
  -1.91e-02	-1.91e-02	-1.91e-02		Q_N  
  -2.50e-03	-2.50e-03	-2.50e-03		Q_NH 
  -1.14e-03	-1.14e-03	-1.14e-03		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.89e-01	-4.89e-01	-4.89e-01	-4.89e-01	-4.89e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.89e-01	-4.89e-01	-4.89e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.33e-01	3.33e-01	3.33e-01	3.33e-01	3.33e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.33e-01	 3.33e-01	 3.33e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [=================================================================================>>                 ]
Ratio    :   257/  315; Percent :  81.58%; Used Time :      00:07:18; Left Time :      00:01:40

D:\CATKINAS\Examples/result_map/par1/data169.mat

Run the sample 170 now @ T/K: 700 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.404. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.9344712383e-02
Q_N      =   1.9293273038e-02
Q_NH     =   3.1828801448e-03
Q_NH2    =   1.8196168329e-03
Q_v      =   9.3635951760e-01
P_H2     =   1.1885230089e-01
P_N2     =   3.9617433632e-02
P_NH3    =   9.7923618238e-06
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3678060958201618e+03     1.3678060907726619e+03     5.0474997104319897e-06     9.9999999630978420e-01    (1):H2+2#<->2H#         1.256    0.254    1.501   1.31e+04   8.84e+05   1.49e-02 
2    :    3.8905731315339216e-04     3.8737481324991485e-04     1.6824999034773299e-06     9.9567544460264656e-01    (2):N2+2#<->2N#         2.099    0.273    1.501   1.12e-02   1.04e+00   1.08e-02 
3    :    5.7427856497109198e-01     5.7427519997128496e-01     3.3649998069546598e-06     9.9999414047465429e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.501   7.57e+02   1.93e+02   3.93e+00 
4    :    6.2772614727267606e-03     6.2738964729198059e-03     3.3649998069546598e-06     9.9946393824415714e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.501   5.01e+01   3.68e+00   1.36e+01 
5    :    5.4302177863273554e-06     2.0652179793726956e-06     3.3649998069546598e-06     3.8031954898248643e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.501   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.0474997104319897e-06	   -1.6824999034773299e-06	    3.3649998069546598e-06	
Eapp : 	                     1.501	                     1.501	                     1.501	

Elapsed time: 00:00:01.766. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.42e-09	5.42e-09	5.42e-09	5.42e-09	5.42e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.10e-03	2.10e-03	2.10e-03	2.10e-03	2.10e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.81e-06	5.81e-06	5.81e-06	5.81e-06	5.81e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.34e-04	5.34e-04	5.34e-04	5.34e-04	5.34e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.18e-01	6.18e-01	6.18e-01	6.18e-01	6.18e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.42e-09	 5.42e-09	 5.42e-09		(1):H2+2#<->2H#     
   2.10e-03	 2.10e-03	 2.10e-03		(2):N2+2#<->2N#     
   5.81e-06	 5.81e-06	 5.81e-06		(3):N#+H#<->NH#+#   
   5.34e-04	 5.34e-04	 5.34e-04		(4):NH#+H#<->NH2#+# 
   6.18e-01	 6.18e-01	 6.18e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.88e-02	-4.88e-02	-4.88e-02	-4.88e-02	-4.88e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.39e-02	-2.39e-02	-2.39e-02	-2.39e-02	-2.39e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.95e-03	-3.95e-03	-3.95e-03	-3.95e-03	-3.95e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.26e-03	-2.26e-03	-2.26e-03	-2.26e-03	-2.26e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.88e-02	-4.88e-02	-4.88e-02		Q_H  
  -2.39e-02	-2.39e-02	-2.39e-02		Q_N  
  -3.95e-03	-3.95e-03	-3.95e-03		Q_NH 
  -2.26e-03	-2.26e-03	-2.26e-03		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.86e-01	-4.86e-01	-4.86e-01	-4.86e-01	-4.86e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.86e-01	-4.86e-01	-4.86e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.29e-01	3.29e-01	3.29e-01	3.29e-01	3.29e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.29e-01	 3.29e-01	 3.29e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [==================================>>                                                                ]
Ratio    :   108/  315; Percent :  34.28%; Used Time :      00:03:17; Left Time :      00:06:26

D:\CATKINAS\Examples/result_map/par1/data170.mat

Run the sample 171 now @ T/K: 700 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.403. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.8615997092e-02
Q_N      =   2.3808255736e-02
Q_NH     =   4.9445384207e-03
Q_NH2    =   3.5580034342e-03
Q_v      =   9.1907320532e-01
P_H2     =   1.8835549230e-01
P_N2     =   6.2785164101e-02
P_NH3    =   2.3993373782e-05
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0883831516261048e+03     2.0883831392586549e+03     1.2367450202109112e-05     9.9999999407797835e-01    (1):H2+2#<->2H#         1.256    0.254    1.516   1.31e+04   8.84e+05   1.49e-02 
2    :    5.9401748558466185e-04     5.8989500218395885e-04     4.1224834007030372e-06     9.9305999654766819e-01    (2):N2+2#<->2N#         2.099    0.273    1.516   1.12e-02   1.04e+00   1.08e-02 
3    :    8.7566319720314989e-01     8.7565495223634848e-01     8.2449668014060744e-06     9.9999058431731769e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.516   7.57e+02   1.93e+02   3.93e+00 
4    :    1.2049485749258137e-02     1.2041240782456731e-02     8.2449668014060744e-06     9.9931574118821509e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.516   5.01e+01   3.68e+00   1.36e+01 
5    :    1.3120080133012225e-05     4.8751133316061498e-06     8.2449668014060744e-06     3.7157649055355868e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.516   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2367450202109112e-05	   -4.1224834007030372e-06	    8.2449668014060744e-06	
Eapp : 	                     1.516	                     1.516	                     1.516	

Elapsed time: 00:00:01.708. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.62e-09	8.62e-09	8.62e-09	8.62e-09	8.62e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.34e-03	3.34e-03	3.34e-03	3.34e-03	3.34e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.28e-06	9.28e-06	9.28e-06	9.28e-06	9.28e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.79e-04	6.79e-04	6.79e-04	6.79e-04	6.79e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.26e-01	6.26e-01	6.26e-01	6.26e-01	6.26e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.62e-09	 8.62e-09	 8.62e-09		(1):H2+2#<->2H#     
   3.34e-03	 3.34e-03	 3.34e-03		(2):N2+2#<->2N#     
   9.28e-06	 9.28e-06	 9.28e-06		(3):N#+H#<->NH#+#   
   6.79e-04	 6.79e-04	 6.79e-04		(4):NH#+H#<->NH2#+# 
   6.26e-01	 6.26e-01	 6.26e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.12e-02	-6.12e-02	-6.12e-02	-6.12e-02	-6.12e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.00e-02	-3.00e-02	-3.00e-02	-3.00e-02	-3.00e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.23e-03	-6.23e-03	-6.23e-03	-6.23e-03	-6.23e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.48e-03	-4.48e-03	-4.48e-03	-4.48e-03	-4.48e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.12e-02	-6.12e-02	-6.12e-02		Q_H  
  -3.00e-02	-3.00e-02	-3.00e-02		Q_N  
  -6.23e-03	-6.23e-03	-6.23e-03		Q_NH 
  -4.48e-03	-4.48e-03	-4.48e-03		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -0.03	  -0.03	  -0.03		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.81e-01	-4.81e-01	-4.81e-01	-4.81e-01	-4.81e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.46	  -1.46	  -1.46	  -1.46	  -1.46		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.46e+00	-1.46e+00	-1.46e+00		P_H2 
  -4.81e-01	-4.81e-01	-4.81e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.46	  -1.46	  -1.46		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.24e-01	3.24e-01	3.24e-01	3.24e-01	3.24e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.32	   0.32	   0.32	   0.32	   0.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.24e-01	 3.24e-01	 3.24e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.32	   0.32	   0.32		E1

    
Progress : [=======================================>>                                                           ]
Ratio    :   124/  315; Percent :  39.36%; Used Time :      00:03:44; Left Time :      00:05:52

D:\CATKINAS\Examples/result_map/par1/data171.mat

Run the sample 172 now @ T/K: 700 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.406. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.9703331673e-02
Q_N      =   2.9175569744e-02
Q_NH     =   7.6276883429e-03
Q_NH2    =   6.9082447071e-03
Q_v      =   8.9658516553e-01
P_H2     =   2.9849299337e-01
P_N2     =   9.9497664456e-02
P_NH3    =   5.8256362424e-05
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.1495530063771325e+03     3.1495529763487311e+03     3.0028401498468954e-05     9.9999999046582122e-01    (1):H2+2#<->2H#         1.256    0.254    1.535   1.31e+04   8.84e+05   1.49e-02 
2    :    8.9585551200554450e-04     8.8584604483938820e-04     1.0009467166156317e-05     9.8882691792145339e-01    (2):N2+2#<->2N#         2.099    0.273    1.535   1.12e-02   1.04e+00   1.08e-02 
3    :    1.3177961486990264e+00     1.3177761297646939e+00     2.0018934332312633e-05     9.9998480877763074e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.535   7.57e+02   1.93e+02   3.93e+00 
4    :    2.2827327326490600e-02     2.2807308392158287e-02     2.0018934332312633e-05     9.9912302767441896e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.535   5.01e+01   3.68e+00   1.36e+01 
5    :    3.1283634797449664e-05     1.1264700465137029e-05     2.0018934332312633e-05     3.6008285284213076e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.535   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.0028401498468954e-05	   -1.0009467166156317e-05	    2.0018934332312633e-05	
Eapp : 	                     1.535	                     1.535	                     1.535	

Elapsed time: 00:00:01.750. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.37e-08	1.37e-08	1.37e-08	1.37e-08	1.37e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.30e-03	5.30e-03	5.30e-03	5.30e-03	5.30e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.48e-05	1.48e-05	1.48e-05	1.48e-05	1.48e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.64e-04	8.64e-04	8.64e-04	8.64e-04	8.64e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.36e-01	6.36e-01	6.36e-01	6.36e-01	6.36e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.37e-08	 1.37e-08	 1.37e-08		(1):H2+2#<->2H#     
   5.30e-03	 5.30e-03	 5.30e-03		(2):N2+2#<->2N#     
   1.48e-05	 1.48e-05	 1.48e-05		(3):N#+H#<->NH#+#   
   8.64e-04	 8.64e-04	 8.64e-04		(4):NH#+H#<->NH2#+# 
   6.36e-01	 6.36e-01	 6.36e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.132. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.66e-02	-7.66e-02	-7.66e-02	-7.66e-02	-7.66e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.74e-02	-3.74e-02	-3.74e-02	-3.74e-02	-3.74e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.79e-03	-9.79e-03	-9.79e-03	-9.79e-03	-9.79e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.87e-03	-8.87e-03	-8.87e-03	-8.87e-03	-8.87e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.66e-02	-7.66e-02	-7.66e-02		Q_H  
  -3.74e-02	-3.74e-02	-3.74e-02		Q_N  
  -9.79e-03	-9.79e-03	-9.79e-03		Q_NH 
  -8.87e-03	-8.87e-03	-8.87e-03		Q_NH2
  -1.15e+00	-1.15e+00	-1.15e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -0.04	  -0.04	  -0.04		Q_N
  -1.15	  -1.15	  -1.15		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.74e-01	-4.74e-01	-4.74e-01	-4.74e-01	-4.74e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		P_H2 
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e+00	-1.44e+00	-1.44e+00		P_H2 
  -4.74e-01	-4.74e-01	-4.74e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.44	  -1.44	  -1.44		P_H2
  -0.47	  -0.47	  -0.47		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.17e-01	3.17e-01	3.17e-01	3.17e-01	3.17e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.32	   0.32	   0.32	   0.32	   0.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.17e-01	 3.17e-01	 3.17e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.32	   0.32	   0.32		E1

    
Progress : [====================>>                                                                              ]
Ratio    :    64/  315; Percent :  20.31%; Used Time :      00:02:04; Left Time :      00:08:18

D:\CATKINAS\Examples/result_map/par1/data172.mat

Run the sample 173 now @ T/K: 700 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.379. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.2677072504e-02
Q_N      =   3.5391608381e-02
Q_NH     =   1.1647622271e-02
Q_NH2    =   1.3276069083e-02
Q_v      =   8.6700762776e-01
P_H2     =   4.7300869193e-01
P_N2     =   1.5766956398e-01
P_NH3    =   1.3954428680e-04
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.6670949947898380e+03     4.6670949228613536e+03     7.1928484660947395e-05     9.9999998458816786e-01    (1):H2+2#<->2H#         1.256    0.254    1.560   1.31e+04   8.84e+05   1.49e-02 
2    :    1.3275035434140332e-03     1.3035273818603841e-03     2.3976161553649133e-05     9.8193890956254026e-01    (2):N2+2#<->2N#         2.099    0.273    1.560   1.12e-02   1.04e+00   1.08e-02 
3    :    1.9459337302805306e+00     1.9458857779574232e+00     4.7952323107298266e-05     9.9997535767926671e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.560   7.57e+02   1.93e+02   3.93e+00 
4    :    4.2432465085790128e-02     4.2384512762682833e-02     4.7952323107298266e-05     9.9886991427412131e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.560   5.01e+01   3.68e+00   1.36e+01 
5    :    7.3184288700456630e-05     2.5231965593158368e-05     4.7952323107298266e-05     3.4477298394513101e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.560   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.1928484660947395e-05	   -2.3976161553649133e-05	    4.7952323107298266e-05	
Eapp : 	                     1.560	                     1.560	                     1.560	

Elapsed time: 00:00:01.672. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.18e-08	2.18e-08	2.18e-08	2.18e-08	2.18e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.38e-03	8.38e-03	8.38e-03	8.38e-03	8.38e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.36e-05	2.36e-05	2.36e-05	2.36e-05	2.36e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.10e-03	1.10e-03	1.10e-03	1.10e-03	1.10e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.48e-01	6.48e-01	6.48e-01	6.48e-01	6.48e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.18e-08	 2.18e-08	 2.18e-08		(1):H2+2#<->2H#     
   8.38e-03	 8.38e-03	 8.38e-03		(2):N2+2#<->2N#     
   2.36e-05	 2.36e-05	 2.36e-05		(3):N#+H#<->NH#+#   
   1.10e-03	 1.10e-03	 1.10e-03		(4):NH#+H#<->NH2#+# 
   6.48e-01	 6.48e-01	 6.48e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.56e-02	-9.56e-02	-9.56e-02	-9.56e-02	-9.56e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.66e-02	-4.66e-02	-4.66e-02	-4.66e-02	-4.66e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.53e-02	-1.53e-02	-1.53e-02	-1.53e-02	-1.53e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e-02	-1.75e-02	-1.75e-02	-1.75e-02	-1.75e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.14	  -1.14	  -1.14	  -1.14	  -1.14		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.56e-02	-9.56e-02	-9.56e-02		Q_H  
  -4.66e-02	-4.66e-02	-4.66e-02		Q_N  
  -1.53e-02	-1.53e-02	-1.53e-02		Q_NH 
  -1.75e-02	-1.75e-02	-1.75e-02		Q_NH2
  -1.14e+00	-1.14e+00	-1.14e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.14	  -1.14	  -1.14		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.64e-01	-4.64e-01	-4.64e-01	-4.64e-01	-4.64e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.41	  -1.41	  -1.41	  -1.41	  -1.41		P_H2 
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.41e+00	-1.41e+00	-1.41e+00		P_H2 
  -4.64e-01	-4.64e-01	-4.64e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.41	  -1.41	  -1.41		P_H2
  -0.46	  -0.46	  -0.46		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.06e-01	3.06e-01	3.06e-01	3.06e-01	3.06e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.31	   0.31	   0.31	   0.31	   0.31		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.06e-01	 3.06e-01	 3.06e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.31	   0.31	   0.31		E1

    
Progress : [==============================>>                                                                    ]
Ratio    :    95/  315; Percent :  30.15%; Used Time :      00:02:54; Left Time :      00:06:51

D:\CATKINAS\Examples/result_map/par1/data173.mat

Run the sample 174 now @ T/K: 700 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.379. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.7340485882e-02
Q_N      =   4.2287291040e-02
Q_NH     =   1.7518378251e-02
Q_NH2    =   2.5126588075e-02
Q_v      =   8.2772725675e-01
P_H2     =   7.4950891990e-01
P_N2     =   2.4983630663e-01
P_NH3    =   3.2738673244e-04
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.7403585870143670e+03     6.7403584182619788e+03     1.6875238751564936e-04     9.9999997496388582e-01    (1):H2+2#<->2H#         1.256    0.254    1.594   1.31e+04   8.84e+05   1.49e-02 
2    :    1.9172204375809377e-03     1.8609696417423878e-03     5.6250795838549783e-05     9.7066023565369219e-01    (2):N2+2#<->2N#         2.099    0.273    1.594   1.12e-02   1.04e+00   1.08e-02 
3    :    2.7941890700722820e+00     2.7940765684806048e+00     1.1250159167709957e-04     9.9995973730164434e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.594   7.57e+02   1.93e+02   3.93e+00 
4    :    7.6696061398309409e-02     7.6583559806632312e-02     1.1250159167709957e-04     9.9853315033880496e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.594   5.01e+01   3.68e+00   1.36e+01 
5    :    1.6645622871028359e-04     5.3954637033184028e-05     1.1250159167709957e-04     3.2413708667575220e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.594   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6875238751564936e-04	   -5.6250795838549783e-05	    1.1250159167709957e-04	
Eapp : 	                     1.594	                     1.594	                     1.594	

Elapsed time: 00:00:01.717. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.103. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.44e-08	3.44e-08	3.44e-08	3.44e-08	3.44e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.32e-02	1.32e-02	1.32e-02	1.32e-02	1.32e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.74e-05	3.74e-05	3.74e-05	3.74e-05	3.74e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.40e-03	1.40e-03	1.40e-03	1.40e-03	1.40e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.65e-01	6.65e-01	6.65e-01	6.65e-01	6.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.67	   0.67	   0.67	   0.67	   0.67		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.44e-08	 3.44e-08	 3.44e-08		(1):H2+2#<->2H#     
   1.32e-02	 1.32e-02	 1.32e-02		(2):N2+2#<->2N#     
   3.74e-05	 3.74e-05	 3.74e-05		(3):N#+H#<->NH#+#   
   1.40e-03	 1.40e-03	 1.40e-03		(4):NH#+H#<->NH2#+# 
   6.65e-01	 6.65e-01	 6.65e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.67	   0.67	   0.67		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e-01	-1.19e-01	-1.19e-01	-1.19e-01	-1.19e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.75e-02	-5.75e-02	-5.75e-02	-5.75e-02	-5.75e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.38e-02	-2.38e-02	-2.38e-02	-2.38e-02	-2.38e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.42e-02	-3.42e-02	-3.42e-02	-3.42e-02	-3.42e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -1.13	  -1.13	  -1.13	  -1.13	  -1.13		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.19e-01	-1.19e-01	-1.19e-01		Q_H  
  -5.75e-02	-5.75e-02	-5.75e-02		Q_N  
  -2.38e-02	-2.38e-02	-2.38e-02		Q_NH 
  -3.42e-02	-3.42e-02	-3.42e-02		Q_NH2
  -1.13e+00	-1.13e+00	-1.13e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03		Q_NH2
  -1.13	  -1.13	  -1.13		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.49e-01	-4.49e-01	-4.49e-01	-4.49e-01	-4.49e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.37	  -1.37	  -1.37	  -1.37	  -1.37		P_H2 
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.37e+00	-1.37e+00	-1.37e+00		P_H2 
  -4.49e-01	-4.49e-01	-4.49e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.37	  -1.37	  -1.37		P_H2
  -0.45	  -0.45	  -0.45		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.89e-01	2.89e-01	2.89e-01	2.89e-01	2.89e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.29	   0.29	   0.29	   0.29	   0.29		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.89e-01	 2.89e-01	 2.89e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.29	   0.29	   0.29		E1

    
Progress : [========================================>>                                                          ]
Ratio    :   128/  315; Percent :  40.63%; Used Time :      00:03:48; Left Time :      00:05:40

D:\CATKINAS\Examples/result_map/par1/data174.mat

Run the sample 175 now @ T/K: 700 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.377. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0298979982e-01
Q_N      =   4.9384613733e-02
Q_NH     =   2.5751512501e-02
Q_NH2    =   4.6471087384e-02
Q_v      =   7.7540298656e-01
P_H2     =   1.1875546590e+00
P_N2     =   3.9585155300e-01
P_NH3    =   7.4349025449e-04
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.3721715481656647e+03     9.3721711649315766e+03     3.8323408711344193e-04     9.9999995910936057e-01    (1):H2+2#<->2H#         1.256    0.254    1.638   1.31e+04   8.84e+05   1.49e-02 
2    :    2.6658105210121946e-03     2.5380658253077140e-03     1.2774469570448065e-04     9.5208035428715443e-01    (2):N2+2#<->2N#         2.099    0.273    1.638   1.12e-02   1.04e+00   1.08e-02 
3    :    3.8478328356812428e+00     3.8475773462898339e+00     2.5548939140896131e-04     9.9993360174354773e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.638   7.57e+02   1.93e+02   3.93e+00 
4    :    1.3294148184623988e-01     1.3268599245483090e-01     2.5548939140896131e-04     9.9807818155882710e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.638   5.01e+01   3.68e+00   1.36e+01 
5    :    3.6301784641587140e-04     1.0752845500691010e-04     2.5548939140896131e-04     2.9620707650754463e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.638   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.8323408711344193e-04	   -1.2774469570448065e-04	    2.5548939140896131e-04	
Eapp : 	                     1.638	                     1.638	                     1.638	

Elapsed time: 00:00:01.686. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.35e-08	5.35e-08	5.35e-08	5.35e-08	5.35e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.03e-02	2.03e-02	2.03e-02	2.03e-02	2.03e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.81e-05	5.81e-05	5.81e-05	5.81e-05	5.81e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.75e-03	1.75e-03	1.75e-03	1.75e-03	1.75e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.87e-01	6.87e-01	6.87e-01	6.87e-01	6.87e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.69	   0.69	   0.69	   0.69	   0.69		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.35e-08	 5.35e-08	 5.35e-08		(1):H2+2#<->2H#     
   2.03e-02	 2.03e-02	 2.03e-02		(2):N2+2#<->2N#     
   5.81e-05	 5.81e-05	 5.81e-05		(3):N#+H#<->NH#+#   
   1.75e-03	 1.75e-03	 1.75e-03		(4):NH#+H#<->NH2#+# 
   6.87e-01	 6.87e-01	 6.87e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.69	   0.69	   0.69		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e-01	-1.46e-01	-1.46e-01	-1.46e-01	-1.46e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.00e-02	-7.00e-02	-7.00e-02	-7.00e-02	-7.00e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.65e-02	-3.65e-02	-3.65e-02	-3.65e-02	-3.65e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.59e-02	-6.59e-02	-6.59e-02	-6.59e-02	-6.59e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH2
  -1.10	  -1.10	  -1.10	  -1.10	  -1.10		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.46e-01	-1.46e-01	-1.46e-01		Q_H  
  -7.00e-02	-7.00e-02	-7.00e-02		Q_N  
  -3.65e-02	-3.65e-02	-3.65e-02		Q_NH 
  -6.59e-02	-6.59e-02	-6.59e-02		Q_NH2
  -1.10e+00	-1.10e+00	-1.10e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_H  
  -0.07	  -0.07	  -0.07		Q_N  
  -0.04	  -0.04	  -0.04		Q_NH 
  -0.07	  -0.07	  -0.07		Q_NH2
  -1.10	  -1.10	  -1.10		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.23e-01	-4.23e-01	-4.23e-01	-4.23e-01	-4.23e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.31	  -1.31	  -1.31	  -1.31	  -1.31		P_H2 
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.31e+00	-1.31e+00	-1.31e+00		P_H2 
  -4.23e-01	-4.23e-01	-4.23e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.31	  -1.31	  -1.31		P_H2
  -0.42	  -0.42	  -0.42		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.62e-01	2.62e-01	2.62e-01	2.62e-01	2.62e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.26	   0.26	   0.26	   0.26	   0.26		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.62e-01	 2.62e-01	 2.62e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.26	   0.26	   0.26		E1

    
Progress : [===============================================>>                                                   ]
Ratio    :   151/  315; Percent :  47.93%; Used Time :      00:04:25; Left Time :      00:04:54

D:\CATKINAS\Examples/result_map/par1/data175.mat

Run the sample 176 now @ T/K: 700 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.366. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1812515770e-01
Q_N      =   5.5722393894e-02
Q_NH     =   3.6571933319e-02
Q_NH2    =   8.3020028828e-02
Q_v      =   7.0656048626e-01
P_H2     =   1.8815087402e+00
P_N2     =   6.2716958006e-01
P_NH3    =   1.6040556293e-03
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2329248763276326e+04     1.2329247936461461e+04     8.2681486552578542e-04     9.9999993293874745e-01    (1):H2+2#<->2H#         1.256    0.254    1.695   1.31e+04   8.84e+05   1.49e-02 
2    :    3.5069184233777161e-03     3.2313134682024542e-03     2.7560495517526179e-04     9.2141107322655924e-01    (2):N2+2#<->2N#         2.099    0.273    1.695   1.12e-02   1.04e+00   1.08e-02 
3    :    4.9796920735129460e+00     4.9791408636025958e+00     5.5120991035052358e-04     9.9988930843469570e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.695   7.57e+02   1.93e+02   3.93e+00 
4    :    2.1654785178017408e-01     2.1599664186982354e-01     5.5120991035052358e-04     9.9745455839982156e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.695   5.01e+01   3.68e+00   1.36e+01 
5    :    7.4383431301725173e-04     1.9262440266672810e-04     5.5120991035052358e-04     2.5896143710469105e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.695   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.2681486552578542e-04	   -2.7560495517526179e-04	    5.5120991035052358e-04	
Eapp : 	                     1.695	                     1.695	                     1.695	

Elapsed time: 00:00:01.717. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.12e-08	8.12e-08	8.12e-08	8.12e-08	8.12e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.01e-02	3.01e-02	3.01e-02	3.01e-02	3.01e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.73e-05	8.73e-05	8.73e-05	8.73e-05	8.73e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.15e-03	2.15e-03	2.15e-03	2.15e-03	2.15e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.16e-01	7.16e-01	7.16e-01	7.16e-01	7.16e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.03	   0.03	   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.72	   0.72	   0.72	   0.72	   0.72		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.12e-08	 8.12e-08	 8.12e-08		(1):H2+2#<->2H#     
   3.01e-02	 3.01e-02	 3.01e-02		(2):N2+2#<->2N#     
   8.73e-05	 8.73e-05	 8.73e-05		(3):N#+H#<->NH#+#   
   2.15e-03	 2.15e-03	 2.15e-03		(4):NH#+H#<->NH2#+# 
   7.16e-01	 7.16e-01	 7.16e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.72	   0.72	   0.72		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.77e-01	-1.77e-01	-1.77e-01	-1.77e-01	-1.77e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.33e-02	-8.33e-02	-8.33e-02	-8.33e-02	-8.33e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.47e-02	-5.47e-02	-5.47e-02	-5.47e-02	-5.47e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_NH2
  -1.06	  -1.06	  -1.06	  -1.06	  -1.06		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.77e-01	-1.77e-01	-1.77e-01		Q_H  
  -8.33e-02	-8.33e-02	-8.33e-02		Q_N  
  -5.47e-02	-5.47e-02	-5.47e-02		Q_NH 
  -1.24e-01	-1.24e-01	-1.24e-01		Q_NH2
  -1.06e+00	-1.06e+00	-1.06e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		Q_H  
  -0.08	  -0.08	  -0.08		Q_N  
  -0.05	  -0.05	  -0.05		Q_NH 
  -0.12	  -0.12	  -0.12		Q_NH2
  -1.06	  -1.06	  -1.06		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.83e-01	-3.83e-01	-3.83e-01	-3.83e-01	-3.83e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		P_H2 
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e+00	-1.21e+00	-1.21e+00		P_H2 
  -3.83e-01	-3.83e-01	-3.83e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.21	  -1.21	  -1.21		P_H2
  -0.38	  -0.38	  -0.38		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.17e-01	2.17e-01	2.17e-01	2.17e-01	2.17e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.22	   0.22	   0.22	   0.22	   0.22		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.17e-01	 2.17e-01	 2.17e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.22	   0.22	   0.22		E1

    
Progress : [======>>                                                                                            ]
Ratio    :    21/  315; Percent :   6.66%; Used Time :      00:00:48; Left Time :      00:11:37

D:\CATKINAS\Examples/result_map/par1/data176.mat

Run the sample 177 now @ T/K: 700 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.383. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3035273992e-01
Q_N      =   5.9795671277e-02
Q_NH     =   4.9395039721e-02
Q_NH2    =   1.4101719569e-01
Q_v      =   6.1943935338e-01
P_H2     =   2.9810062807e+00
P_N2     =   9.9366876023e-01
P_NH3    =   3.1983322899e-03
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5013853005250237e+04     1.5013851356661102e+04     1.6485891348608770e-03     9.9999989019546587e-01    (1):H2+2#<->2H#         1.256    0.254    1.762   1.31e+04   8.84e+05   1.49e-02 
2    :    4.2705244026567364e-03     3.7209946910364443e-03     5.4952971162029241e-04     8.7132032045562735e-01    (2):N2+2#<->2N#         2.099    0.273    1.762   1.12e-02   1.04e+00   1.08e-02 
3    :    5.8968520418942854e+00     5.8957529824710448e+00     1.0990594232405848e-03     9.9981361929798607e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.762   7.57e+02   1.93e+02   3.93e+00 
4    :    3.2275060301070685e-01     3.2165154358746628e-01     1.0990594232405848e-03     9.9659470993086219e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.762   5.01e+01   3.68e+00   1.36e+01 
5    :    1.3942580651990142e-03     2.9519864195842938e-04     1.0990594232405848e-03     2.1172453602862479e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.762   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6485891348608770e-03	   -5.4952971162029241e-04	    1.0990594232405848e-03	
Eapp : 	                     1.762	                     1.762	                     1.762	

Elapsed time: 00:00:01.756. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.17e-07	1.17e-07	1.17e-07	1.17e-07	1.17e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.12e-02	4.12e-02	4.12e-02	4.12e-02	4.12e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.22e-04	1.22e-04	1.22e-04	1.22e-04	1.22e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.49e-03	2.49e-03	2.49e-03	2.49e-03	2.49e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.52e-01	7.52e-01	7.52e-01	7.52e-01	7.52e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.04	   0.04	   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.75	   0.75	   0.75	   0.75	   0.75		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.17e-07	 1.17e-07	 1.17e-07		(1):H2+2#<->2H#     
   4.12e-02	 4.12e-02	 4.12e-02		(2):N2+2#<->2N#     
   1.22e-04	 1.22e-04	 1.22e-04		(3):N#+H#<->NH#+#   
   2.49e-03	 2.49e-03	 2.49e-03		(4):NH#+H#<->NH2#+# 
   7.52e-01	 7.52e-01	 7.52e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.75	   0.75	   0.75		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-01	-2.07e-01	-2.07e-01	-2.07e-01	-2.07e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.52e-02	-9.52e-02	-9.52e-02	-9.52e-02	-9.52e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.86e-02	-7.86e-02	-7.86e-02	-7.86e-02	-7.86e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.24e-01	-2.24e-01	-2.24e-01	-2.24e-01	-2.24e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.86e-01	-9.86e-01	-9.86e-01	-9.86e-01	-9.86e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_H  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_N  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH 
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_NH2
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.07e-01	-2.07e-01	-2.07e-01		Q_H  
  -9.52e-02	-9.52e-02	-9.52e-02		Q_N  
  -7.86e-02	-7.86e-02	-7.86e-02		Q_NH 
  -2.24e-01	-2.24e-01	-2.24e-01		Q_NH2
  -9.86e-01	-9.86e-01	-9.86e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		Q_H  
  -0.10	  -0.10	  -0.10		Q_N  
  -0.08	  -0.08	  -0.08		Q_NH 
  -0.22	  -0.22	  -0.22		Q_NH2
  -0.99	  -0.99	  -0.99		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.21e-01	-3.21e-01	-3.21e-01	-3.21e-01	-3.21e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.07	  -1.07	  -1.07	  -1.07	  -1.07		P_H2 
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.07e+00	-1.07e+00	-1.07e+00		P_H2 
  -3.21e-01	-3.21e-01	-3.21e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.07	  -1.07	  -1.07		P_H2
  -0.32	  -0.32	  -0.32		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.46e-01	1.46e-01	1.46e-01	1.46e-01	1.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.15	   0.15	   0.15	   0.15	   0.15		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.46e-01	 1.46e-01	 1.46e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.15	   0.15	   0.15		E1

    
Progress : [========================================================================================>>          ]
Ratio    :   278/  315; Percent :  88.25%; Used Time :      00:07:54; Left Time :      00:01:04

D:\CATKINAS\Examples/result_map/par1/data177.mat

Run the sample 178 now @ T/K: 700 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.367. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3698515238e-01
Q_N      =   5.9927737303e-02
Q_NH     =   6.2307778712e-02
Q_NH2    =   2.2365451166e-01
Q_v      =   5.1712481994e-01
P_H2     =   4.7236358141e+00
P_N2     =   1.5745452714e+00
P_NH3    =   5.6961796845e-03
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6580547028382687e+04     1.6580544092271273e+04     2.9361114126834936e-03     9.9999982291830258e-01    (1):H2+2#<->2H#         1.256    0.254    1.833   1.31e+04   8.84e+05   1.49e-02 
2    :    4.7161531866167193e-03     3.7374493823888878e-03     9.7870380422783129e-04     7.9247836838609242e-01    (2):N2+2#<->2N#         2.099    0.273    1.833   1.12e-02   1.04e+00   1.08e-02 
3    :    6.2105733961397140e+00     6.2086159885312586e+00     1.9574076084556626e-03     9.9968482658788438e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.833   7.57e+02   1.93e+02   3.93e+00 
4    :    4.2783797022173697e-01     4.2588056261328128e-01     1.9574076084556626e-03     9.9542488571680254e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.833   5.01e+01   3.68e+00   1.36e+01 
5    :    2.3238178740521412e-03     3.6641026559647879e-04     1.9574076084556626e-03     1.5767598213604986e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.833   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9361114126834936e-03	   -9.7870380422783129e-04	    1.9574076084556626e-03	
Eapp : 	                     1.833	                     1.833	                     1.833	

Elapsed time: 00:00:01.672. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e-07	1.55e-07	1.55e-07	1.55e-07	1.55e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.76e-02	4.76e-02	4.76e-02	4.76e-02	4.76e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.47e-04	1.47e-04	1.47e-04	1.47e-04	1.47e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.61e-03	2.61e-03	2.61e-03	2.61e-03	2.61e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.98e-01	7.98e-01	7.98e-01	7.98e-01	7.98e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.05	   0.05	   0.05	   0.05	   0.05		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.80	   0.80	   0.80	   0.80	   0.80		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.55e-07	 1.55e-07	 1.55e-07		(1):H2+2#<->2H#     
   4.76e-02	 4.76e-02	 4.76e-02		(2):N2+2#<->2N#     
   1.47e-04	 1.47e-04	 1.47e-04		(3):N#+H#<->NH#+#   
   2.61e-03	 2.61e-03	 2.61e-03		(4):NH#+H#<->NH2#+# 
   7.98e-01	 7.98e-01	 7.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		(2):N2+2#<->2N#     
   0.80	   0.80	   0.80		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.32e-01	-2.32e-01	-2.32e-01	-2.32e-01	-2.32e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.02e-01	-1.02e-01	-1.02e-01	-1.02e-01	-1.02e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e-01	-1.06e-01	-1.06e-01	-1.06e-01	-1.06e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.80e-01	-3.80e-01	-3.80e-01	-3.80e-01	-3.80e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.78e-01	-8.78e-01	-8.78e-01	-8.78e-01	-8.78e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		Q_NH2
  -0.88	  -0.88	  -0.88	  -0.88	  -0.88		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.32e-01	-2.32e-01	-2.32e-01		Q_H  
  -1.02e-01	-1.02e-01	-1.02e-01		Q_N  
  -1.06e-01	-1.06e-01	-1.06e-01		Q_NH 
  -3.80e-01	-3.80e-01	-3.80e-01		Q_NH2
  -8.78e-01	-8.78e-01	-8.78e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.10	  -0.10	  -0.10		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -0.38	  -0.38	  -0.38		Q_NH2
  -0.88	  -0.88	  -0.88		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.77e-01	-8.77e-01	-8.77e-01	-8.77e-01	-8.77e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.30e-01	-2.30e-01	-2.30e-01	-2.30e-01	-2.30e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.88	  -0.88	  -0.88	  -0.88	  -0.88		P_H2 
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.77e-01	-8.77e-01	-8.77e-01		P_H2 
  -2.30e-01	-2.30e-01	-2.30e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.88	  -0.88	  -0.88		P_H2
  -0.23	  -0.23	  -0.23		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.70e-02	3.70e-02	3.70e-02	3.70e-02	3.70e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.70e-02	 3.70e-02	 3.70e-02		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		E1

    
Progress : [============================================>>                                                      ]
Ratio    :   140/  315; Percent :  44.44%; Used Time :      00:04:09; Left Time :      00:05:17

D:\CATKINAS\Examples/result_map/par1/data178.mat

Run the sample 179 now @ T/K: 700 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.381. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3659685117e-01
Q_N      =   5.5251826626e-02
Q_NH     =   7.2306534844e-02
Q_NH2    =   3.2625152225e-01
Q_v      =   4.0959326511e-01
P_H2     =   7.4867957063e+00
P_N2     =   2.4955985688e+00
P_NH3    =   8.8028624569e-03
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6486682684451047e+04     1.6486678146991497e+04     4.5374595528093128e-03     9.9999972478031873e-01    (1):H2+2#<->2H#         1.256    0.254    1.896   1.31e+04   8.84e+05   1.49e-02 
2    :    4.6894545123217692e-03     3.1769679947186652e-03     1.5124865176031042e-03     6.7747069224598033e-01    (2):N2+2#<->2N#         2.099    0.273    1.896   1.12e-02   1.04e+00   1.08e-02 
3    :    5.7097573153599201e+00     5.7067323423247140e+00     3.0249730352062084e-03     9.9947020987615909e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.896   7.57e+02   1.93e+02   3.93e+00 
4    :    4.9508731211076451e-01     4.9206233907555830e-01     3.0249730352062084e-03     9.9389002109080626e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.896   5.01e+01   3.68e+00   1.36e+01 
5    :    3.3802137349252296e-03     3.5524069971902100e-04     3.0249730352062084e-03     1.0509415308522758e-01    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.896   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5374595528093128e-03	   -1.5124865176031042e-03	    3.0249730352062084e-03	
Eapp : 	                     1.896	                     1.896	                     1.896	

Elapsed time: 00:00:01.721. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.85e-07	1.85e-07	1.85e-07	1.85e-07	1.85e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.54e-02	3.54e-02	3.54e-02	3.54e-02	3.54e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.31e-04	1.31e-04	1.31e-04	1.31e-04	1.31e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.31e-03	2.31e-03	2.31e-03	2.31e-03	2.31e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.60e-01	8.60e-01	8.60e-01	8.60e-01	8.60e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.04	   0.04	   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.86	   0.86	   0.86	   0.86	   0.86		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.85e-07	 1.85e-07	 1.85e-07		(1):H2+2#<->2H#     
   3.54e-02	 3.54e-02	 3.54e-02		(2):N2+2#<->2N#     
   1.31e-04	 1.31e-04	 1.31e-04		(3):N#+H#<->NH#+#   
   2.31e-03	 2.31e-03	 2.31e-03		(4):NH#+H#<->NH2#+# 
   8.60e-01	 8.60e-01	 8.60e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.86	   0.86	   0.86		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.45e-01	-2.45e-01	-2.45e-01	-2.45e-01	-2.45e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.92e-02	-9.92e-02	-9.92e-02	-9.92e-02	-9.92e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e-01	-1.30e-01	-1.30e-01	-1.30e-01	-1.30e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.86e-01	-5.86e-01	-5.86e-01	-5.86e-01	-5.86e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.35e-01	-7.35e-01	-7.35e-01	-7.35e-01	-7.35e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_H  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		Q_NH2
  -0.74	  -0.74	  -0.74	  -0.74	  -0.74		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.45e-01	-2.45e-01	-2.45e-01		Q_H  
  -9.92e-02	-9.92e-02	-9.92e-02		Q_N  
  -1.30e-01	-1.30e-01	-1.30e-01		Q_NH 
  -5.86e-01	-5.86e-01	-5.86e-01		Q_NH2
  -7.35e-01	-7.35e-01	-7.35e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_H  
  -0.10	  -0.10	  -0.10		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -0.59	  -0.59	  -0.59		Q_NH2
  -0.74	  -0.74	  -0.74		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.72e-01	-6.72e-01	-6.72e-01	-6.72e-01	-6.72e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		P_H2 
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.72e-01	-6.72e-01	-6.72e-01		P_H2 
  -1.10e-01	-1.10e-01	-1.10e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.67	  -0.67	  -0.67		P_H2
  -0.11	  -0.11	  -0.11		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.14e-01	-1.14e-01	-1.14e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		E1

    
Progress : [===================================================================================>>               ]
Ratio    :   264/  315; Percent :  83.80%; Used Time :      00:07:30; Left Time :      00:01:28

D:\CATKINAS\Examples/result_map/par1/data179.mat

Run the sample 180 now @ T/K: 700 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.374. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3048692136e-01
Q_N      =   4.6614084699e-02
Q_NH     =   7.6781688768e-02
Q_NH2    =   4.3536198319e-01
Q_v      =   3.1075532199e-01
P_H2     =   1.1869081033e+01
P_N2     =   3.9563603444e+00
P_NH3    =   1.1745273696e-02
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5044782990462296e+04     1.5044776936328815e+04     6.0541334815841933e-03     9.9999959759250201e-01    (1):H2+2#<->2H#         1.256    0.254    1.944   1.31e+04   8.84e+05   1.49e-02 
2    :    4.2793220947998341e-03     2.2612776009384365e-03     2.0180444938613976e-03     5.2841958395380095e-01    (2):N2+2#<->2N#         2.099    0.273    1.944   1.12e-02   1.04e+00   1.08e-02 
3    :    4.6016593615895491e+00     4.5976232726018260e+00     4.0360889877227952e-03     9.9912290574538998e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.944   7.57e+02   1.93e+02   3.93e+00 
4    :    5.0221329305830253e-01     4.9817720407057980e-01     4.0360889877227952e-03     9.9196339674096556e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.944   5.01e+01   3.68e+00   1.36e+01 
5    :    4.3089198391760243e-03     2.7283085145322910e-04     4.0360889877227952e-03     6.3317690195276721e-02    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.944   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.0541334815841933e-03	   -2.0180444938613976e-03	    4.0360889877227952e-03	
Eapp : 	                     1.944	                     1.944	                     1.944	

Elapsed time: 00:00:01.719. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.06e-07	2.06e-07	2.06e-07	2.06e-07	2.06e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e-02	-1.41e-02	-1.41e-02	-1.41e-02	-1.41e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.87e-05	4.87e-05	4.87e-05	4.87e-05	4.87e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.60e-03	1.60e-03	1.60e-03	1.60e-03	1.60e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.48e-01	9.48e-01	9.48e-01	9.48e-01	9.48e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.95	   0.95	   0.95	   0.95	   0.95		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.06e-07	 2.06e-07	 2.06e-07		(1):H2+2#<->2H#     
  -1.41e-02	-1.41e-02	-1.41e-02		(2):N2+2#<->2N#     
   4.87e-05	 4.87e-05	 4.87e-05		(3):N#+H#<->NH#+#   
   1.60e-03	 1.60e-03	 1.60e-03		(4):NH#+H#<->NH2#+# 
   9.48e-01	 9.48e-01	 9.48e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		(2):N2+2#<->2N#     
   0.95	   0.95	   0.95		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.44e-01	-2.44e-01	-2.44e-01	-2.44e-01	-2.44e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.72e-02	-8.72e-02	-8.72e-02	-8.72e-02	-8.72e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e-01	-1.44e-01	-1.44e-01	-1.44e-01	-1.44e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.14e-01	-8.14e-01	-8.14e-01	-8.14e-01	-8.14e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.81e-01	-5.81e-01	-5.81e-01	-5.81e-01	-5.81e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_NH 
  -0.81	  -0.81	  -0.81	  -0.81	  -0.81		Q_NH2
  -0.58	  -0.58	  -0.58	  -0.58	  -0.58		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.44e-01	-2.44e-01	-2.44e-01		Q_H  
  -8.72e-02	-8.72e-02	-8.72e-02		Q_N  
  -1.44e-01	-1.44e-01	-1.44e-01		Q_NH 
  -8.14e-01	-8.14e-01	-8.14e-01		Q_NH2
  -5.81e-01	-5.81e-01	-5.81e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_H  
  -0.09	  -0.09	  -0.09		Q_N  
  -0.14	  -0.14	  -0.14		Q_NH 
  -0.81	  -0.81	  -0.81		Q_NH2
  -0.58	  -0.58	  -0.58		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.12e-01	-5.12e-01	-5.12e-01	-5.12e-01	-5.12e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.00e-02	3.00e-02	3.00e-02	3.00e-02	3.00e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		P_H2 
   0.03	   0.03	   0.03	   0.03	   0.03		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.12e-01	-5.12e-01	-5.12e-01		P_H2 
   3.00e-02	 3.00e-02	 3.00e-02		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.51	  -0.51	  -0.51		P_H2
   0.03	   0.03	   0.03		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.02e-01	-3.02e-01	-3.02e-01	-3.02e-01	-3.02e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.30	  -0.30	  -0.30	  -0.30	  -0.30		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.02e-01	-3.02e-01	-3.02e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.30	  -0.30	  -0.30		E1

    
Progress : [=============================================================================>>                     ]
Ratio    :   245/  315; Percent :  77.77%; Used Time :      00:06:58; Left Time :      00:02:02

D:\CATKINAS\Examples/result_map/par1/data180.mat

Run the sample 181 now @ T/K: 700 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.381. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.2229060366e-01
Q_N      =   3.6238831290e-02
Q_NH     =   7.5120224089e-02
Q_NH2    =   5.3505682793e-01
Q_v      =   2.3129351304e-01
P_H2     =   1.8818266266e+01
P_N2     =   6.2727554219e+00
P_NH3    =   1.3921313654e-02
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3214118494767161e+04     1.3214111318987925e+04     7.1757792350656234e-03     9.9999945696118608e-01    (1):H2+2#<->2H#         1.256    0.254    1.980   1.31e+04   8.84e+05   1.49e-02 
2    :    3.7586098299861649e-03     1.3666834182976240e-03     2.3919264116885408e-03     3.6361407012620262e-01    (2):N2+2#<->2N#         2.099    0.273    1.980   1.12e-02   1.04e+00   1.08e-02 
3    :    3.3527223770465326e+00     3.3479385242231556e+00     4.7838528233770817e-03     9.9857314376635287e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.980   7.57e+02   1.93e+02   3.93e+00 
4    :    4.6048291634699506e-01     4.5569906352361794e-01     4.7838528233770817e-03     9.8961122627235054e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.980   5.01e+01   3.68e+00   1.36e+01 
5    :    4.9629960161780831e-03     1.7914319280100082e-04     4.7838528233770817e-03     3.6095776062894339e-02    (5):NH2#+H#<->NH3+2#    1.984    0.070    1.980   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.1757792350656234e-03	   -2.3919264116885408e-03	    4.7838528233770817e-03	
Eapp : 	                     1.980	                     1.980	                     1.980	

Elapsed time: 00:00:01.666. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.45e-07	2.45e-07	2.45e-07	2.45e-07	2.45e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.12e-01	-1.12e-01	-1.12e-01	-1.12e-01	-1.12e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.41e-05	-8.41e-05	-8.41e-05	-8.41e-05	-8.41e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.87e-04	8.87e-04	8.87e-04	8.87e-04	8.87e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e+00	1.07e+00	1.07e+00	1.07e+00	1.07e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.07	   1.07	   1.07	   1.07	   1.07		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.45e-07	 2.45e-07	 2.45e-07		(1):H2+2#<->2H#     
  -1.12e-01	-1.12e-01	-1.12e-01		(2):N2+2#<->2N#     
  -8.41e-05	-8.41e-05	-8.41e-05		(3):N#+H#<->NH#+#   
   8.87e-04	 8.87e-04	 8.87e-04		(4):NH#+H#<->NH2#+# 
   1.07e+00	 1.07e+00	 1.07e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		(2):N2+2#<->2N#     
   1.07	   1.07	   1.07		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.35e-01	-2.35e-01	-2.35e-01	-2.35e-01	-2.35e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.95e-02	-6.95e-02	-6.95e-02	-6.95e-02	-6.95e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e-01	-1.44e-01	-1.44e-01	-1.44e-01	-1.44e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e+00	-1.03e+00	-1.03e+00	-1.03e+00	-1.03e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.44e-01	-4.44e-01	-4.44e-01	-4.44e-01	-4.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_NH 
  -1.03	  -1.03	  -1.03	  -1.03	  -1.03		Q_NH2
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.35e-01	-2.35e-01	-2.35e-01		Q_H  
  -6.95e-02	-6.95e-02	-6.95e-02		Q_N  
  -1.44e-01	-1.44e-01	-1.44e-01		Q_NH 
  -1.03e+00	-1.03e+00	-1.03e+00		Q_NH2
  -4.44e-01	-4.44e-01	-4.44e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.07	  -0.07	  -0.07		Q_N  
  -0.14	  -0.14	  -0.14		Q_NH 
  -1.03	  -1.03	  -1.03		Q_NH2
  -0.44	  -0.44	  -0.44		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.52e-01	-4.52e-01	-4.52e-01	-4.52e-01	-4.52e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.77e-01	1.77e-01	1.77e-01	1.77e-01	1.77e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		P_H2 
   0.18	   0.18	   0.18	   0.18	   0.18		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.52e-01	-4.52e-01	-4.52e-01		P_H2 
   1.77e-01	 1.77e-01	 1.77e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.45	  -0.45	  -0.45		P_H2
   0.18	   0.18	   0.18		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.14e-01	-5.14e-01	-5.14e-01	-5.14e-01	-5.14e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.14e-01	-5.14e-01	-5.14e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.51	  -0.51	  -0.51		E1

    
Progress : [==================================================================>>                                ]
Ratio    :   211/  315; Percent :  66.98%; Used Time :      00:06:03; Left Time :      00:03:02

D:\CATKINAS\Examples/result_map/par1/data181.mat

Run the sample 182 now @ T/K: 700 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.378. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1578124687e-01
Q_N      =   2.6377567778e-02
Q_NH     =   6.8788343784e-02
Q_NH2    =   6.1513834270e-01
Q_v      =   1.7391449887e-01
P_H2     =   2.9834946054e+01
P_N2     =   9.9449820180e+00
P_NH3    =   1.5394491508e-02
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1844821462368911e+04     1.1844813527236118e+04     7.9351327931086093e-03     9.9999933007577879e-01    (1):H2+2#<->2H#         1.256    0.254    2.010   1.31e+04   8.84e+05   1.49e-02 
2    :    3.3691284364160200e-03     7.2408417204648367e-04     2.6450442643695363e-03     2.1491735495152067e-01    (2):N2+2#<->2N#         2.099    0.273    2.010   1.12e-02   1.04e+00   1.08e-02 
3    :    2.3104857323338868e+00     2.3051956438051477e+00     5.2900885287390726e-03     9.9771039982861287e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.010   7.57e+02   1.93e+02   3.93e+00 
4    :    3.9922399336708664e-01     3.9393390483834756e-01     5.2900885287390726e-03     9.8674907165743708e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.010   5.01e+01   3.68e+00   1.36e+01 
5    :    5.4020916471381681e-03     1.1200311839909595e-04     5.2900885287390726e-03     2.0733287347768550e-02    (5):NH2#+H#<->NH3+2#    1.984    0.070    2.010   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.9351327931086093e-03	   -2.6450442643695363e-03	    5.2900885287390726e-03	
Eapp : 	                     2.010	                     2.010	                     2.010	

Elapsed time: 00:00:01.863. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.31e-07	3.31e-07	3.31e-07	3.31e-07	3.31e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.48e-01	-2.48e-01	-2.48e-01	-2.48e-01	-2.48e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.93e-04	-1.93e-04	-1.93e-04	-1.93e-04	-1.93e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.60e-04	6.60e-04	6.60e-04	6.60e-04	6.60e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.22e+00	1.22e+00	1.22e+00	1.22e+00	1.22e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.22	   1.22	   1.22	   1.22	   1.22		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.31e-07	 3.31e-07	 3.31e-07		(1):H2+2#<->2H#     
  -2.48e-01	-2.48e-01	-2.48e-01		(2):N2+2#<->2N#     
  -1.93e-04	-1.93e-04	-1.93e-04		(3):N#+H#<->NH#+#   
   6.60e-04	 6.60e-04	 6.60e-04		(4):NH#+H#<->NH2#+# 
   1.22e+00	 1.22e+00	 1.22e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		(2):N2+2#<->2N#     
   1.22	   1.22	   1.22		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.26e-01	-2.26e-01	-2.26e-01	-2.26e-01	-2.26e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.14e-02	-5.14e-02	-5.14e-02	-5.14e-02	-5.14e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.34e-01	-1.34e-01	-1.34e-01	-1.34e-01	-1.34e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.39e-01	-3.39e-01	-3.39e-01	-3.39e-01	-3.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -1.20	  -1.20	  -1.20	  -1.20	  -1.20		Q_NH2
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.26e-01	-2.26e-01	-2.26e-01		Q_H  
  -5.14e-02	-5.14e-02	-5.14e-02		Q_N  
  -1.34e-01	-1.34e-01	-1.34e-01		Q_NH 
  -1.20e+00	-1.20e+00	-1.20e+00		Q_NH2
  -3.39e-01	-3.39e-01	-3.39e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -1.20	  -1.20	  -1.20		Q_NH2
  -0.34	  -0.34	  -0.34		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.16e-01	3.16e-01	3.16e-01	3.16e-01	3.16e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_H2 
   0.32	   0.32	   0.32	   0.32	   0.32		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.94e-01	-4.94e-01	-4.94e-01		P_H2 
   3.16e-01	 3.16e-01	 3.16e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.49	  -0.49	  -0.49		P_H2
   0.32	   0.32	   0.32		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.28e-01	-7.28e-01	-7.28e-01	-7.28e-01	-7.28e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.73	  -0.73	  -0.73	  -0.73	  -0.73		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.28e-01	-7.28e-01	-7.28e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.73	  -0.73	  -0.73		E1

    
Progress : [=======================================================================================>>           ]
Ratio    :   277/  315; Percent :  87.93%; Used Time :      00:07:51; Left Time :      00:01:06

D:\CATKINAS\Examples/result_map/par1/data182.mat

Run the sample 183 now @ T/K: 700 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.411. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1279439840e-01
Q_N      =   1.8327079046e-02
Q_NH     =   6.0094962278e-02
Q_NH2    =   6.7421883218e-01
Q_v      =   1.3456472809e-01
P_H2     =   4.7296937306e+01
P_N2     =   1.5765645769e+01
P_NH3    =   1.6575686793e-02
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1241575409126099e+04     1.1241566865142962e+04     8.5439831361503460e-03     9.9999923996567874e-01    (1):H2+2#<->2H#         1.256    0.254    2.035   1.31e+04   8.84e+05   1.49e-02 
2    :    3.1975417697369915e-03     3.4954739102020950e-04     2.8479943787167823e-03     1.0931753709317796e-01    (2):N2+2#<->2N#         2.099    0.273    2.035   1.12e-02   1.04e+00   1.08e-02 
3    :    1.5639076584184635e+00     1.5582116696610300e+00     5.6959887574335646e-03     9.9635784841466035e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.035   7.57e+02   1.93e+02   3.93e+00 
4    :    3.3977322966493373e-01     3.3407724090750018e-01     5.6959887574335646e-03     9.8323591071889138e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.035   5.01e+01   3.68e+00   1.36e+01 
5    :    5.7681870945508222e-03     7.2198337117257560e-05     5.6959887574335646e-03     1.2516642739529545e-02    (5):NH2#+H#<->NH3+2#    1.984    0.070    2.035   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.5439831361503460e-03	   -2.8479943787167823e-03	    5.6959887574335646e-03	
Eapp : 	                     2.035	                     2.035	                     2.035	

Elapsed time: 00:00:01.882. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.42e-07	4.42e-07	4.42e-07	4.42e-07	4.42e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.85e-01	-3.85e-01	-3.85e-01	-3.85e-01	-3.85e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.13e-04	-2.13e-04	-2.13e-04	-2.13e-04	-2.13e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-03	1.00e-03	1.00e-03	1.00e-03	1.00e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.37e+00	1.37e+00	1.37e+00	1.37e+00	1.37e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.37	   1.37	   1.37	   1.37	   1.37		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.42e-07	 4.42e-07	 4.42e-07		(1):H2+2#<->2H#     
  -3.85e-01	-3.85e-01	-3.85e-01		(2):N2+2#<->2N#     
  -2.13e-04	-2.13e-04	-2.13e-04		(3):N#+H#<->NH#+#   
   1.00e-03	 1.00e-03	 1.00e-03		(4):NH#+H#<->NH2#+# 
   1.37e+00	 1.37e+00	 1.37e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		(2):N2+2#<->2N#     
   1.37	   1.37	   1.37		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.22e-01	-2.22e-01	-2.22e-01	-2.22e-01	-2.22e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.60e-02	-3.60e-02	-3.60e-02	-3.60e-02	-3.60e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.32e+00	-1.32e+00	-1.32e+00	-1.32e+00	-1.32e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.64e-01	-2.64e-01	-2.64e-01	-2.64e-01	-2.64e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_NH 
  -1.32	  -1.32	  -1.32	  -1.32	  -1.32		Q_NH2
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.22e-01	-2.22e-01	-2.22e-01		Q_H  
  -3.60e-02	-3.60e-02	-3.60e-02		Q_N  
  -1.18e-01	-1.18e-01	-1.18e-01		Q_NH 
  -1.32e+00	-1.32e+00	-1.32e+00		Q_NH2
  -2.64e-01	-2.64e-01	-2.64e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_H  
  -0.04	  -0.04	  -0.04		Q_N  
  -0.12	  -0.12	  -0.12		Q_NH 
  -1.32	  -1.32	  -1.32		Q_NH2
  -0.26	  -0.26	  -0.26		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.82e-01	-5.82e-01	-5.82e-01	-5.82e-01	-5.82e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.32e-01	4.32e-01	4.32e-01	4.32e-01	4.32e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.58	  -0.58	  -0.58	  -0.58	  -0.58		P_H2 
   0.43	   0.43	   0.43	   0.43	   0.43		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.82e-01	-5.82e-01	-5.82e-01		P_H2 
   4.32e-01	 4.32e-01	 4.32e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.58	  -0.58	  -0.58		P_H2
   0.43	   0.43	   0.43		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.13e-01	-9.13e-01	-9.13e-01	-9.13e-01	-9.13e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.91	  -0.91	  -0.91	  -0.91	  -0.91		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.13e-01	-9.13e-01	-9.13e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.91	  -0.91	  -0.91		E1

    
Progress : [===================================================================================>>               ]
Ratio    :   262/  315; Percent :  83.17%; Used Time :      00:07:29; Left Time :      00:01:32

D:\CATKINAS\Examples/result_map/par1/data183.mat

Run the sample 184 now @ T/K: 700 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.387. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1291041534e-01
Q_N      =   1.2372032834e-02
Q_NH     =   5.0968041123e-02
Q_NH2    =   7.1676015407e-01
Q_v      =   1.0698935664e-01
P_H2     =   7.4973418073e+01
P_N2     =   2.4991139358e+01
P_NH3    =   1.7721284913e-02
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1264713369884423e+04     1.1264704235399598e+04     9.1344848235776783e-03     9.9999918910632490e-01    (1):H2+2#<->2H#         1.256    0.254    2.054   1.31e+04   8.84e+05   1.49e-02 
2    :    3.2041231067203484e-03     1.5929483219445593e-04     3.0448282745258928e-03     4.9715577987733968e-02    (2):N2+2#<->2N#         2.099    0.273    2.054   1.12e-02   1.04e+00   1.08e-02 
3    :    1.0568306253514406e+00     1.0507409688023888e+00     6.0896565490517855e-03     9.9423781218771290e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.054   7.57e+02   1.93e+02   3.93e+00 
4    :    2.8846658063261765e-01     2.8237692408356585e-01     6.0896565490517855e-03     9.7888955963045376e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.054   5.01e+01   3.68e+00   1.36e+01 
5    :    6.1384509001295735e-03     4.8794351077788302e-05     6.0896565490517855e-03     7.9489682122827320e-03    (5):NH2#+H#<->NH3+2#    1.984    0.070    2.054   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.1344848235776783e-03	   -3.0448282745258928e-03	    6.0896565490517855e-03	
Eapp : 	                     2.054	                     2.054	                     2.054	

Elapsed time: 00:00:01.786. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.32e-07	5.32e-07	5.32e-07	5.32e-07	5.32e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.90e-01	-4.90e-01	-4.90e-01	-4.90e-01	-4.90e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.55e-04	-1.55e-04	-1.55e-04	-1.55e-04	-1.55e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e-03	1.56e-03	1.56e-03	1.56e-03	1.56e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.48e+00	1.48e+00	1.48e+00	1.48e+00	1.48e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.48	   1.48	   1.48	   1.48	   1.48		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.32e-07	 5.32e-07	 5.32e-07		(1):H2+2#<->2H#     
  -4.90e-01	-4.90e-01	-4.90e-01		(2):N2+2#<->2N#     
  -1.55e-04	-1.55e-04	-1.55e-04		(3):N#+H#<->NH#+#   
   1.56e-03	 1.56e-03	 1.56e-03		(4):NH#+H#<->NH2#+# 
   1.48e+00	 1.48e+00	 1.48e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.49	  -0.49	  -0.49		(2):N2+2#<->2N#     
   1.48	   1.48	   1.48		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.23e-01	-2.23e-01	-2.23e-01	-2.23e-01	-2.23e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.44e-02	-2.44e-02	-2.44e-02	-2.44e-02	-2.44e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e-01	-1.01e-01	-1.01e-01	-1.01e-01	-1.01e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.11e-01	-2.11e-01	-2.11e-01	-2.11e-01	-2.11e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_NH 
  -1.42	  -1.42	  -1.42	  -1.42	  -1.42		Q_NH2
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.23e-01	-2.23e-01	-2.23e-01		Q_H  
  -2.44e-02	-2.44e-02	-2.44e-02		Q_N  
  -1.01e-01	-1.01e-01	-1.01e-01		Q_NH 
  -1.42e+00	-1.42e+00	-1.42e+00		Q_NH2
  -2.11e-01	-2.11e-01	-2.11e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.10	  -0.10	  -0.10		Q_NH 
  -1.42	  -1.42	  -1.42		Q_NH2
  -0.21	  -0.21	  -0.21		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.57e-01	-6.57e-01	-6.57e-01	-6.57e-01	-6.57e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.16e-01	5.16e-01	5.16e-01	5.16e-01	5.16e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.66	  -0.66	  -0.66	  -0.66	  -0.66		P_H2 
   0.52	   0.52	   0.52	   0.52	   0.52		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.57e-01	-6.57e-01	-6.57e-01		P_H2 
   5.16e-01	 5.16e-01	 5.16e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.66	  -0.66	  -0.66		P_H2
   0.52	   0.52	   0.52		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.05e+00	-1.05e+00	-1.05e+00	-1.05e+00	-1.05e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.05	  -1.05	  -1.05	  -1.05	  -1.05		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.05e+00	-1.05e+00	-1.05e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.05	  -1.05	  -1.05		E1

    
Progress : [===========================================>>                                                       ]
Ratio    :   136/  315; Percent :  43.17%; Used Time :      00:04:05; Left Time :      00:05:29

D:\CATKINAS\Examples/result_map/par1/data184.mat

Run the sample 185 now @ T/K: 700 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.182. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.585
Elapsed time: 00:00:00.254. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1474909362e-01
Q_N      =   8.2199852474e-03
Q_NH     =   4.2491533553e-02
Q_NH2    =   7.4817582939e-01
Q_v      =   8.6363558190e-02
P_H2     =   1.1883871227e+02
P_N2     =   3.9612904089e+01
P_NH3    =   1.8851447595e-02
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1634579027089374e+04     1.1634569310059103e+04     9.7170302721345057e-03     9.9999916481462292e-01    (1):H2+2#<->2H#         1.256    0.254    2.066   1.31e+04   8.84e+05   1.49e-02 
2    :    3.3093273014228059e-03     7.0317210711304021e-05     3.2390100907115017e-03     2.1248188621618650e-02    (2):N2+2#<->2N#         2.099    0.273    2.066   1.12e-02   1.04e+00   1.08e-02 
3    :    7.1359306880529527e-01     7.0711504862387220e-01     6.4780201814230035e-03     9.9092196874576066e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.066   7.57e+02   1.93e+02   3.93e+00 
4    :    2.4440789375170788e-01     2.3792987357028486e-01     6.4780201814230035e-03     9.7349504518048025e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.066   5.01e+01   3.68e+00   1.36e+01 
5    :    6.5118421549976834e-03     3.3821973574679649e-05     6.4780201814230035e-03     5.1939179067358211e-03    (5):NH2#+H#<->NH3+2#    1.984    0.070    2.066   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.7170302721345057e-03	   -3.2390100907115017e-03	    6.4780201814230035e-03	
Eapp : 	                     2.066	                     2.066	                     2.066	

Elapsed time: 00:00:02.315. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.84e-07	5.84e-07	5.84e-07	5.84e-07	5.84e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.60e-01	-5.60e-01	-5.60e-01	-5.60e-01	-5.60e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.29e-05	-7.29e-05	-7.29e-05	-7.29e-05	-7.29e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.02e-03	2.02e-03	2.02e-03	2.02e-03	2.02e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+00	1.55e+00	1.55e+00	1.55e+00	1.55e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.56	  -0.56	  -0.56	  -0.56	  -0.56		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.55	   1.55	   1.55	   1.55	   1.55		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.84e-07	 5.84e-07	 5.84e-07		(1):H2+2#<->2H#     
  -5.60e-01	-5.60e-01	-5.60e-01		(2):N2+2#<->2N#     
  -7.29e-05	-7.29e-05	-7.29e-05		(3):N#+H#<->NH#+#   
   2.02e-03	 2.02e-03	 2.02e-03		(4):NH#+H#<->NH2#+# 
   1.55e+00	 1.55e+00	 1.55e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.56	  -0.56	  -0.56		(2):N2+2#<->2N#     
   1.55	   1.55	   1.55		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.28e-01	-2.28e-01	-2.28e-01	-2.28e-01	-2.28e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.63e-02	-1.63e-02	-1.63e-02	-1.63e-02	-1.63e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.43e-02	-8.43e-02	-8.43e-02	-8.43e-02	-8.43e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.71e-01	-1.71e-01	-1.71e-01	-1.71e-01	-1.71e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH 
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		Q_NH2
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.28e-01	-2.28e-01	-2.28e-01		Q_H  
  -1.63e-02	-1.63e-02	-1.63e-02		Q_N  
  -8.43e-02	-8.43e-02	-8.43e-02		Q_NH 
  -1.48e+00	-1.48e+00	-1.48e+00		Q_NH2
  -1.71e-01	-1.71e-01	-1.71e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.08	  -0.08	  -0.08		Q_NH 
  -1.48	  -1.48	  -1.48		Q_NH2
  -0.17	  -0.17	  -0.17		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.00e-01	-7.00e-01	-7.00e-01	-7.00e-01	-7.00e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.73e-01	5.73e-01	5.73e-01	5.73e-01	5.73e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
   0.57	   0.57	   0.57	   0.57	   0.57		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.00e-01	-7.00e-01	-7.00e-01		P_H2 
   5.73e-01	 5.73e-01	 5.73e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2
   0.57	   0.57	   0.57		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.14	  -1.14	  -1.14	  -1.14	  -1.14		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.14e+00	-1.14e+00	-1.14e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.14	  -1.14	  -1.14		E1

    
Progress : [======================>>                                                                            ]
Ratio    :    70/  315; Percent :  22.22%; Used Time :      00:02:13; Left Time :      00:07:58

D:\CATKINAS\Examples/result_map/par1/data185.mat

Run the sample 186 now @ T/K: 700 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.166. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.570
Elapsed time: 00:00:00.282. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1717332118e-01
Q_N      =   5.4184298349e-03
Q_NH     =   3.5079505149e-02
Q_NH2    =   7.7228122441e-01
Q_v      =   7.0047519424e-02
P_H2     =   1.8836162443e+02
P_N2     =   6.2787208144e+01
P_NH3    =   1.9905287882e-02
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2131363905231308e+04     1.2131353644996176e+04     1.0260235132864106e-02     9.9999915423894514e-01    (1):H2+2#<->2H#         1.256    0.254    2.073   1.31e+04   8.84e+05   1.49e-02 
2    :    3.4506322645281523e-03     3.0553886906783201e-05     3.4200783776213691e-03     8.8545763687633110e-03    (2):N2+2#<->2N#         2.099    0.273    2.073   1.12e-02   1.04e+00   1.08e-02 
3    :    4.8032203976782772e-01     4.7348188301258504e-01     6.8401567552427382e-03     9.8575922779111058e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.073   7.57e+02   1.93e+02   3.93e+00 
4    :    2.0603725600613096e-01     1.9919709925088822e-01     6.8401567552427382e-03     9.6680135967720715e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.073   5.01e+01   3.68e+00   1.36e+01 
5    :    6.8636502254204677e-03     2.3493470177729490e-05     6.8401567552427382e-03     3.4228827819223961e-03    (5):NH2#+H#<->NH3+2#    1.984    0.070    2.073   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0260235132864106e-02	   -3.4200783776213691e-03	    6.8401567552427382e-03	
Eapp : 	                     2.073	                     2.073	                     2.073	

Elapsed time: 00:00:02.254. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.09e-07	6.09e-07	6.09e-07	6.09e-07	6.09e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.06e-01	-6.06e-01	-6.06e-01	-6.06e-01	-6.06e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.68e-07	-6.68e-07	-6.68e-07	-6.68e-07	-6.68e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.31e-03	2.31e-03	2.31e-03	2.31e-03	2.31e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.60e+00	1.60e+00	1.60e+00	1.60e+00	1.60e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.61	  -0.61	  -0.61	  -0.61	  -0.61		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.60	   1.60	   1.60	   1.60	   1.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.09e-07	 6.09e-07	 6.09e-07		(1):H2+2#<->2H#     
  -6.06e-01	-6.06e-01	-6.06e-01		(2):N2+2#<->2N#     
  -6.68e-07	-6.68e-07	-6.68e-07		(3):N#+H#<->NH#+#   
   2.31e-03	 2.31e-03	 2.31e-03		(4):NH#+H#<->NH2#+# 
   1.60e+00	 1.60e+00	 1.60e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.61	  -0.61	  -0.61		(2):N2+2#<->2N#     
   1.60	   1.60	   1.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.33e-01	-2.33e-01	-2.33e-01	-2.33e-01	-2.33e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.08e-02	-1.08e-02	-1.08e-02	-1.08e-02	-1.08e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.98e-02	-6.98e-02	-6.98e-02	-6.98e-02	-6.98e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-01	-1.39e-01	-1.39e-01	-1.39e-01	-1.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH 
  -1.54	  -1.54	  -1.54	  -1.54	  -1.54		Q_NH2
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.33e-01	-2.33e-01	-2.33e-01		Q_H  
  -1.08e-02	-1.08e-02	-1.08e-02		Q_N  
  -6.98e-02	-6.98e-02	-6.98e-02		Q_NH 
  -1.54e+00	-1.54e+00	-1.54e+00		Q_NH2
  -1.39e-01	-1.39e-01	-1.39e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07		Q_NH 
  -1.54	  -1.54	  -1.54		Q_NH2
  -0.14	  -0.14	  -0.14		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.20e-01	-7.20e-01	-7.20e-01	-7.20e-01	-7.20e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.11e-01	6.11e-01	6.11e-01	6.11e-01	6.11e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		P_H2 
   0.61	   0.61	   0.61	   0.61	   0.61		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.20e-01	-7.20e-01	-7.20e-01		P_H2 
   6.11e-01	 6.11e-01	 6.11e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		P_H2
   0.61	   0.61	   0.61		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.20	  -1.20	  -1.20	  -1.20	  -1.20		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.20e+00	-1.20e+00	-1.20e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.20	  -1.20	  -1.20		E1

    
Progress : [=============>>                                                                                     ]
Ratio    :    42/  315; Percent :  13.33%; Used Time :      00:01:29; Left Time :      00:09:51

D:\CATKINAS\Examples/result_map/par1/data186.mat

Run the sample 187 now @ T/K: 700 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.177. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.622
Elapsed time: 00:00:00.264. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1957342657e-01
Q_N      =   3.5618829481e-03
Q_NH     =   2.8796547464e-02
Q_NH2    =   7.9128923826e-01
Q_v      =   5.6778904757e-02
P_H2     =   2.9854912176e+02
P_N2     =   9.9516373919e+01
P_NH3    =   2.0837437546e-02
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2633436519079893e+04     1.2633425778365663e+04     1.0740714229170537e-02     9.9999914981848270e-01    (1):H2+2#<->2H#         1.256    0.254    2.077   1.31e+04   8.84e+05   1.49e-02 
2    :    3.5934412655618145e-03     1.3203189171635292e-05     3.5802380763901792e-03     3.6742465497264908e-03    (2):N2+2#<->2N#         2.099    0.273    2.077   1.12e-02   1.04e+00   1.08e-02 
3    :    3.2221417291831045e-01     3.1505369676553013e-01     7.1604761527803585e-03     9.7777727749239718e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.077   7.57e+02   1.93e+02   3.93e+00 
4    :    1.7259915117167013e-01     1.6543867501888976e-01     7.1604761527803585e-03     9.5851383912277510e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.077   5.01e+01   3.68e+00   1.36e+01 
5    :    7.1766350425999615e-03     1.6158889819603525e-05     7.1604761527803585e-03     2.2515969843367512e-03    (5):NH2#+H#<->NH3+2#    1.984    0.070    2.077   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0740714229170537e-02	   -3.5802380763901792e-03	    7.1604761527803585e-03	
Eapp : 	                     2.077	                     2.077	                     2.077	

Elapsed time: 00:00:02.338. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.20e-07	6.20e-07	6.20e-07	6.20e-07	6.20e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.37e-01	-6.37e-01	-6.37e-01	-6.37e-01	-6.37e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.34e-05	5.34e-05	5.34e-05	5.34e-05	5.34e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.48e-03	2.48e-03	2.48e-03	2.48e-03	2.48e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.63e+00	1.63e+00	1.63e+00	1.63e+00	1.63e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.64	  -0.64	  -0.64	  -0.64	  -0.64		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.63	   1.63	   1.63	   1.63	   1.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.20e-07	 6.20e-07	 6.20e-07		(1):H2+2#<->2H#     
  -6.37e-01	-6.37e-01	-6.37e-01		(2):N2+2#<->2N#     
   5.34e-05	 5.34e-05	 5.34e-05		(3):N#+H#<->NH#+#   
   2.48e-03	 2.48e-03	 2.48e-03		(4):NH#+H#<->NH2#+# 
   1.63e+00	 1.63e+00	 1.63e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.64	  -0.64	  -0.64		(2):N2+2#<->2N#     
   1.63	   1.63	   1.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.38e-01	-2.38e-01	-2.38e-01	-2.38e-01	-2.38e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.10e-03	-7.10e-03	-7.10e-03	-7.10e-03	-7.10e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.74e-02	-5.74e-02	-5.74e-02	-5.74e-02	-5.74e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e+00	-1.58e+00	-1.58e+00	-1.58e+00	-1.58e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e-01	-1.13e-01	-1.13e-01	-1.13e-01	-1.13e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH 
  -1.58	  -1.58	  -1.58	  -1.58	  -1.58		Q_NH2
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.38e-01	-2.38e-01	-2.38e-01		Q_H  
  -7.10e-03	-7.10e-03	-7.10e-03		Q_N  
  -5.74e-02	-5.74e-02	-5.74e-02		Q_NH 
  -1.58e+00	-1.58e+00	-1.58e+00		Q_NH2
  -1.13e-01	-1.13e-01	-1.13e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_H  
  -0.06	  -0.06	  -0.06		Q_NH 
  -1.58	  -1.58	  -1.58		Q_NH2
  -0.11	  -0.11	  -0.11		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.29e-01	-7.29e-01	-7.29e-01	-7.29e-01	-7.29e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.39e-01	6.39e-01	6.39e-01	6.39e-01	6.39e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.73	  -0.73	  -0.73	  -0.73	  -0.73		P_H2 
   0.64	   0.64	   0.64	   0.64	   0.64		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.29e-01	-7.29e-01	-7.29e-01		P_H2 
   6.39e-01	 6.39e-01	 6.39e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.73	  -0.73	  -0.73		P_H2
   0.64	   0.64	   0.64		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e+00	-1.24e+00	-1.24e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.24	  -1.24	  -1.24		E1

    
Progress : [=================================>>                                                                 ]
Ratio    :   107/  315; Percent :  33.96%; Used Time :      00:03:17; Left Time :      00:06:30

D:\CATKINAS\Examples/result_map/par1/data187.mat

Run the sample 188 now @ T/K: 700 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.176. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.604
Elapsed time: 00:00:00.323. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.2170356370e-01
Q_N      =   2.3444572940e-03
Q_NH     =   2.3564124625e-02
Q_NH2    =   8.0648414413e-01
Q_v      =   4.5903710256e-02
P_H2     =   4.7318555919e+02
P_N2     =   1.5772851973e+02
P_NH3    =   2.1632780979e-02
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3087561762892168e+04     1.3087550612215988e+04     1.1150676179449769e-02     9.9999914799437961e-01    (1):H2+2#<->2H#         1.256    0.254    2.080   1.31e+04   8.84e+05   1.49e-02 
2    :    3.7226121675870698e-03     5.7201077704797735e-06     3.7168920598165899e-03     1.5365843963776236e-03    (2):N2+2#<->2N#         2.099    0.273    2.080   1.12e-02   1.04e+00   1.08e-02 
3    :    2.1586187378206667e-01     2.0842808966243348e-01     7.4337841196331798e-03     9.6556231079908861e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.080   7.57e+02   1.93e+02   3.93e+00 
4    :    1.4375341330889832e-01     1.3631962918926513e-01     7.4337841196331798e-03     9.4828794705792885e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.080   5.01e+01   3.68e+00   1.36e+01 
5    :    7.4447489298546362e-03     1.0964810221456860e-05     7.4337841196331798e-03     1.4728247150802109e-03    (5):NH2#+H#<->NH3+2#    1.984    0.070    2.080   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1150676179449769e-02	   -3.7168920598165899e-03	    7.4337841196331798e-03	
Eapp : 	                     2.080	                     2.080	                     2.080	

Elapsed time: 00:00:02.456. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-07	6.24e-07	6.24e-07	6.24e-07	6.24e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.59e-01	-6.59e-01	-6.59e-01	-6.59e-01	-6.59e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.13e-05	9.13e-05	9.13e-05	9.13e-05	9.13e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.56e-03	2.56e-03	2.56e-03	2.56e-03	2.56e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.65e+00	1.65e+00	1.65e+00	1.65e+00	1.65e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.66	  -0.66	  -0.66	  -0.66	  -0.66		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.65	   1.65	   1.65	   1.65	   1.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-07	 6.24e-07	 6.24e-07		(1):H2+2#<->2H#     
  -6.59e-01	-6.59e-01	-6.59e-01		(2):N2+2#<->2N#     
   9.13e-05	 9.13e-05	 9.13e-05		(3):N#+H#<->NH#+#   
   2.56e-03	 2.56e-03	 2.56e-03		(4):NH#+H#<->NH2#+# 
   1.65e+00	 1.65e+00	 1.65e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.66	  -0.66	  -0.66		(2):N2+2#<->2N#     
   1.65	   1.65	   1.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.43e-01	-2.43e-01	-2.43e-01	-2.43e-01	-2.43e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.68e-03	-4.68e-03	-4.68e-03	-4.68e-03	-4.68e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.70e-02	-4.70e-02	-4.70e-02	-4.70e-02	-4.70e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.61e+00	-1.61e+00	-1.61e+00	-1.61e+00	-1.61e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.16e-02	-9.16e-02	-9.16e-02	-9.16e-02	-9.16e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -1.61	  -1.61	  -1.61	  -1.61	  -1.61		Q_NH2
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.43e-01	-2.43e-01	-2.43e-01		Q_H  
  -4.68e-03	-4.68e-03	-4.68e-03		Q_N  
  -4.70e-02	-4.70e-02	-4.70e-02		Q_NH 
  -1.61e+00	-1.61e+00	-1.61e+00		Q_NH2
  -9.16e-02	-9.16e-02	-9.16e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_H  
  -0.05	  -0.05	  -0.05		Q_NH 
  -1.61	  -1.61	  -1.61		Q_NH2
  -0.09	  -0.09	  -0.09		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.33e-01	-7.33e-01	-7.33e-01	-7.33e-01	-7.33e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.60e-01	6.60e-01	6.60e-01	6.60e-01	6.60e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.73	  -0.73	  -0.73	  -0.73	  -0.73		P_H2 
   0.66	   0.66	   0.66	   0.66	   0.66		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.33e-01	-7.33e-01	-7.33e-01		P_H2 
   6.60e-01	 6.60e-01	 6.60e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.73	  -0.73	  -0.73		P_H2
   0.66	   0.66	   0.66		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.27	  -1.27	  -1.27	  -1.27	  -1.27		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.27e+00	-1.27e+00	-1.27e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.27	  -1.27	  -1.27		E1

    
Progress : [==========>>                                                                                        ]
Ratio    :    32/  315; Percent :  10.15%; Used Time :      00:01:11; Left Time :      00:10:41

D:\CATKINAS\Examples/result_map/par1/data188.mat

Run the sample 189 now @ T/K: 700 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.1289  -1.5734  -1.6529 
       G  -1.0072  -1.4496  -1.9537 
       H   0.1218   0.1237  -0.3009 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1214   0.1279   0.1749 
     TdS   1.1289   1.5734   1.6529 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.654    0.564   -1.091   -0.951   -0.142   -1.654    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.256    1.002    0.254    1.31e+04   8.84e+05   1.49e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.099    1.826    0.273    1.12e-02   1.04e+00   1.08e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    7.57e+02   1.93e+02   3.93e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    5.01e+01   3.68e+00   1.36e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.914    0.070    7.58e-02   2.41e-01   3.15e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.694 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00008, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.588
Elapsed time: 00:00:00.238. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.2350033501e-01
Q_N      =   1.5513617314e-03
Q_NH     =   1.9255818347e-02
Q_NH2    =   8.1869199940e-01
Q_v      =   3.7000485512e-02
P_H2     =   7.4996655607e+02
P_N2     =   2.4998885202e+02
P_NH3    =   2.2295952170e-02
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3476850950727207e+04     1.3476839458217622e+04     1.1492509585300428e-02     9.9999914724072947e-01    (1):H2+2#<->2H#         1.256    0.254    2.082   1.31e+04   8.84e+05   1.49e-02 
2    :    3.8333411707122903e-03     2.5046422788146940e-06     3.8308365284334756e-03     6.5338360643472156e-04    (2):N2+2#<->2N#         2.099    0.273    2.082   1.12e-02   1.04e+00   1.08e-02 
3    :    1.4494776759615938e-01     1.3728609453929241e-01     7.6616730568669512e-03     9.4714183471791558e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.082   7.57e+02   1.93e+02   3.93e+00 
4    :    1.1920478126539770e-01     1.1154310820853075e-01     7.6616730568669512e-03     9.3572679740245490e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.082   5.01e+01   3.68e+00   1.36e+01 
5    :    7.6690153895126083e-03     7.3423326456569720e-06     7.6616730568669512e-03     9.5740225736117631e-04    (5):NH2#+H#<->NH3+2#    1.984    0.070    2.082   7.58e-02   2.41e-01   3.15e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1492509585300428e-02	   -3.8308365284334756e-03	    7.6616730568669512e-03	
Eapp : 	                     2.082	                     2.082	                     2.082	

Elapsed time: 00:00:02.381. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.26e-07	6.26e-07	6.26e-07	6.26e-07	6.26e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.75e-01	-6.75e-01	-6.75e-01	-6.75e-01	-6.75e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.17e-04	1.17e-04	1.17e-04	1.17e-04	1.17e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.61e-03	2.61e-03	2.61e-03	2.61e-03	2.61e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.67e+00	1.67e+00	1.67e+00	1.67e+00	1.67e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.68	  -0.68	  -0.68	  -0.68	  -0.68		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.67	   1.67	   1.67	   1.67	   1.67		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.26e-07	 6.26e-07	 6.26e-07		(1):H2+2#<->2H#     
  -6.75e-01	-6.75e-01	-6.75e-01		(2):N2+2#<->2N#     
   1.17e-04	 1.17e-04	 1.17e-04		(3):N#+H#<->NH#+#   
   2.61e-03	 2.61e-03	 2.61e-03		(4):NH#+H#<->NH2#+# 
   1.67e+00	 1.67e+00	 1.67e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.68	  -0.68	  -0.68		(2):N2+2#<->2N#     
   1.67	   1.67	   1.67		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.47e-01	-2.47e-01	-2.47e-01	-2.47e-01	-2.47e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.10e-03	-3.10e-03	-3.10e-03	-3.10e-03	-3.10e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.84e-02	-3.84e-02	-3.84e-02	-3.84e-02	-3.84e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.63e+00	-1.63e+00	-1.63e+00	-1.63e+00	-1.63e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.39e-02	-7.39e-02	-7.39e-02	-7.39e-02	-7.39e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -1.63	  -1.63	  -1.63	  -1.63	  -1.63		Q_NH2
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.47e-01	-2.47e-01	-2.47e-01		Q_H  
  -3.10e-03	-3.10e-03	-3.10e-03		Q_N  
  -3.84e-02	-3.84e-02	-3.84e-02		Q_NH 
  -1.63e+00	-1.63e+00	-1.63e+00		Q_NH2
  -7.39e-02	-7.39e-02	-7.39e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_H  
  -0.04	  -0.04	  -0.04		Q_NH 
  -1.63	  -1.63	  -1.63		Q_NH2
  -0.07	  -0.07	  -0.07		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.34e-01	-7.34e-01	-7.34e-01	-7.34e-01	-7.34e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.76e-01	6.76e-01	6.76e-01	6.76e-01	6.76e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.73	  -0.73	  -0.73	  -0.73	  -0.73		P_H2 
   0.68	   0.68	   0.68	   0.68	   0.68		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.34e-01	-7.34e-01	-7.34e-01		P_H2 
   6.76e-01	 6.76e-01	 6.76e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.73	  -0.73	  -0.73		P_H2
   0.68	   0.68	   0.68		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e+00	-1.29e+00	-1.29e+00	-1.29e+00	-1.29e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.29	  -1.29	  -1.29	  -1.29	  -1.29		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.29e+00	-1.29e+00	-1.29e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.29	  -1.29	  -1.29		E1

    
Progress : [=====================================================================>>                             ]
Ratio    :   218/  315; Percent :  69.20%; Used Time :      00:06:14; Left Time :      00:02:50

D:\CATKINAS\Examples/result_map/par1/data189.mat

Run the sample 190 now @ T/K: 750 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.424. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7753803206e-02
Q_N      =   6.8540602394e-03
Q_NH     =   4.4737851512e-04
Q_NH2    =   9.3165367036e-05
Q_v      =   9.7485159267e-01
P_H2     =   7.4996644418e-02
P_N2     =   2.4998881473e-02
P_NH3    =   2.2370547959e-06
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.0359970100961129e+02     9.0359969993338837e+02     1.0762229509393744e-06     9.9999999880896051e-01    (1):H2+2#<->2H#         1.353    0.350    1.607   1.27e+04   2.87e+06   4.42e-03 
2    :    3.9447017306683155e-04     3.9411143208318509e-04     3.5874098364645810e-07     9.9909057513561184e-01    (2):N2+2#<->2N#         2.228    0.402    1.607   1.66e-02   8.39e+00   1.98e-03 
3    :    4.7830607320370511e-01     4.7830535572173782e-01     7.1748196729291620e-07     9.9999849995221157e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.607   3.93e+03   1.10e+03   3.58e+00 
4    :    2.4788531005910516e-03     2.4781356186237588e-03     7.1748196729291620e-07     9.9971055890035521e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.607   3.12e+02   2.73e+01   1.14e+01 
5    :    1.2042732598600871e-06     4.8679129256717094e-07     7.1748196729291620e-07     4.0421996302045810e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.607   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0762229509393744e-06	   -3.5874098364645810e-07	    7.1748196729291620e-07	
Eapp : 	                     1.607	                     1.607	                     1.607	

Elapsed time: 00:00:01.815. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.77e-09	1.77e-09	1.77e-09	1.77e-09	1.77e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.51e-04	4.51e-04	4.51e-04	4.51e-04	4.51e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.50e-06	1.50e-06	1.50e-06	1.50e-06	1.50e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.89e-04	2.89e-04	2.89e-04	2.89e-04	2.89e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.95e-01	5.95e-01	5.95e-01	5.95e-01	5.95e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.77e-09	 1.77e-09	 1.77e-09		(1):H2+2#<->2H#     
   4.51e-04	 4.51e-04	 4.51e-04		(2):N2+2#<->2N#     
   1.50e-06	 1.50e-06	 1.50e-06		(3):N#+H#<->NH#+#   
   2.89e-04	 2.89e-04	 2.89e-04		(4):NH#+H#<->NH2#+# 
   5.95e-01	 5.95e-01	 5.95e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.12e-02	-2.12e-02	-2.12e-02	-2.12e-02	-2.12e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.17e-03	-8.17e-03	-8.17e-03	-8.17e-03	-8.17e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.33e-04	-5.33e-04	-5.33e-04	-5.33e-04	-5.33e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.11e-04	-1.11e-04	-1.11e-04	-1.11e-04	-1.11e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.12e-02	-2.12e-02	-2.12e-02		Q_H  
  -8.17e-03	-8.17e-03	-8.17e-03		Q_N  
  -5.33e-04	-5.33e-04	-5.33e-04		Q_NH 
  -1.11e-04	-1.11e-04	-1.11e-04		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.38e-01	3.38e-01	3.38e-01	3.38e-01	3.38e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.38e-01	 3.38e-01	 3.38e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [===================================================================================>>               ]
Ratio    :   263/  315; Percent :  83.49%; Used Time :      00:07:29; Left Time :      00:01:30

D:\CATKINAS\Examples/result_map/par1/data190.mat

Run the sample 191 now @ T/K: 750 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.427. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.2201169995e-02
Q_N      =   8.5687043758e-03
Q_NH     =   7.0410337462e-04
Q_NH2    =   1.8457668715e-04
Q_v      =   9.6834144557e-01
P_H2     =   1.1885863114e-01
P_N2     =   3.9619543713e-02
P_NH3    =   5.5721987092e-06
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4130092347570944e+03     1.4130092320763697e+03     2.6807247409060525e-06     9.9999999810282569e-01    (1):H2+2#<->2H#         1.353    0.350    1.613   1.27e+04   2.87e+06   4.42e-03 
2    :    6.1685500422020776e-04     6.1596142930657233e-04     8.9357491363535079e-07     9.9855140201907744e-01    (2):N2+2#<->2N#         2.228    0.402    1.613   1.66e-02   8.39e+00   1.98e-03 
3    :    7.4775202637522387e-01     7.4775023922539663e-01     1.7871498272707016e-06     9.9999760996993092e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.613   3.93e+03   1.10e+03   3.58e+00 
4    :    4.8786150762969932e-03     4.8768279264697232e-03     1.7871498272707016e-06     9.9963367681210313e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.613   3.12e+02   2.73e+01   1.14e+01 
5    :    2.9835399088069952e-06     1.1963900815362934e-06     1.7871498272707016e-06     4.0099684204146768e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.613   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6807247409060525e-06	   -8.9357491363535079e-07	    1.7871498272707016e-06	
Eapp : 	                     1.613	                     1.613	                     1.613	

Elapsed time: 00:00:01.760. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.82e-09	2.82e-09	2.82e-09	2.82e-09	2.82e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.17e-04	7.17e-04	7.17e-04	7.17e-04	7.17e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.39e-06	2.39e-06	2.39e-06	2.39e-06	2.39e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.66e-04	3.66e-04	3.66e-04	3.66e-04	3.66e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.98e-01	5.98e-01	5.98e-01	5.98e-01	5.98e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.82e-09	 2.82e-09	 2.82e-09		(1):H2+2#<->2H#     
   7.17e-04	 7.17e-04	 7.17e-04		(2):N2+2#<->2N#     
   2.39e-06	 2.39e-06	 2.39e-06		(3):N#+H#<->NH#+#   
   3.66e-04	 3.66e-04	 3.66e-04		(4):NH#+H#<->NH2#+# 
   5.98e-01	 5.98e-01	 5.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.66e-02	-2.66e-02	-2.66e-02	-2.66e-02	-2.66e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e-02	-1.03e-02	-1.03e-02	-1.03e-02	-1.03e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.44e-04	-8.44e-04	-8.44e-04	-8.44e-04	-8.44e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.21e-04	-2.21e-04	-2.21e-04	-2.21e-04	-2.21e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.66e-02	-2.66e-02	-2.66e-02		Q_H  
  -1.03e-02	-1.03e-02	-1.03e-02		Q_N  
  -8.44e-04	-8.44e-04	-8.44e-04		Q_NH 
  -2.21e-04	-2.21e-04	-2.21e-04		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.95e-01	-4.95e-01	-4.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.37e-01	3.37e-01	3.37e-01	3.37e-01	3.37e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.37e-01	 3.37e-01	 3.37e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [=================================================>>                                                 ]
Ratio    :   156/  315; Percent :  49.52%; Used Time :      00:04:34; Left Time :      00:04:45

D:\CATKINAS\Examples/result_map/par1/data191.mat

Run the sample 192 now @ T/K: 750 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.417. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.7711943048e-02
Q_N      =   1.0691012210e-02
Q_NH     =   1.1059380567e-03
Q_NH2    =   3.6493876695e-04
Q_v      =   9.6012616792e-01
P_H2     =   1.8837071389e-01
P_N2     =   6.2790237964e-02
P_NH3    =   1.3845647950e-05
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2015433009262142e+03     2.2015432942652219e+03     6.6609919980389434e-06     9.9999999697439879e-01    (1):H2+2#<->2H#         1.353    0.350    1.619   1.27e+04   2.87e+06   4.42e-03 
2    :    9.6109280023018722e-04     9.5887246956417426e-04     2.2203306660129814e-06     9.9768978535113240e-01    (2):N2+2#<->2N#         2.228    0.402    1.619   1.66e-02   8.39e+00   1.98e-03 
3    :    1.1645345554574407e+00     1.1645301147961087e+00     4.4406613320259629e-06     9.9999618675005286e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.619   3.93e+03   1.10e+03   3.58e+00 
4    :    9.5649355102635225e-03     9.5604948489314973e-03     4.4406613320259629e-06     9.9953573536096918e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.619   3.12e+02   2.73e+01   1.14e+01 
5    :    7.3631919215040412e-06     2.9225305894780792e-06     4.4406613320259629e-06     3.9691082626040103e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.619   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.6609919980389434e-06	   -2.2203306660129814e-06	    4.4406613320259629e-06	
Eapp : 	                     1.619	                     1.619	                     1.619	

Elapsed time: 00:00:01.752. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.48e-09	4.48e-09	4.48e-09	4.48e-09	4.48e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.14e-03	1.14e-03	1.14e-03	1.14e-03	1.14e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.80e-06	3.80e-06	3.80e-06	3.80e-06	3.80e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.63e-04	4.63e-04	4.63e-04	4.63e-04	4.63e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.02e-01	6.02e-01	6.02e-01	6.02e-01	6.02e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.48e-09	 4.48e-09	 4.48e-09		(1):H2+2#<->2H#     
   1.14e-03	 1.14e-03	 1.14e-03		(2):N2+2#<->2N#     
   3.80e-06	 3.80e-06	 3.80e-06		(3):N#+H#<->NH#+#   
   4.63e-04	 4.63e-04	 4.63e-04		(4):NH#+H#<->NH2#+# 
   6.02e-01	 6.02e-01	 6.02e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.35e-02	-3.35e-02	-3.35e-02	-3.35e-02	-3.35e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.34e-03	-1.34e-03	-1.34e-03	-1.34e-03	-1.34e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.41e-04	-4.41e-04	-4.41e-04	-4.41e-04	-4.41e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.35e-02	-3.35e-02	-3.35e-02		Q_H  
  -1.29e-02	-1.29e-02	-1.29e-02		Q_N  
  -1.34e-03	-1.34e-03	-1.34e-03		Q_NH 
  -4.41e-04	-4.41e-04	-4.41e-04		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.93e-01	-4.93e-01	-4.93e-01	-4.93e-01	-4.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.93e-01	-4.93e-01	-4.93e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.36e-01	3.36e-01	3.36e-01	3.36e-01	3.36e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.36e-01	 3.36e-01	 3.36e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [=========================================================>>                                         ]
Ratio    :   180/  315; Percent :  57.14%; Used Time :      00:05:12; Left Time :      00:03:58

D:\CATKINAS\Examples/result_map/par1/data192.mat

Run the sample 193 now @ T/K: 750 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.411. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.4508636098e-02
Q_N      =   1.3303906387e-02
Q_NH     =   1.7325137710e-03
Q_NH2    =   7.1961140585e-04
Q_v      =   9.4973533234e-01
P_H2     =   2.9852894156e-01
P_N2     =   9.9509647186e-02
P_NH3    =   3.4290903715e-05
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4138848362070712e+03     3.4138848197100870e+03     1.6496984184118076e-05     9.9999999516767990e-01    (1):H2+2#<->2H#         1.353    0.350    1.628   1.27e+04   2.87e+06   4.42e-03 
2    :    1.4903454933242735e-03     1.4848464985962341e-03     5.4989947280393588e-06     9.9631025506993443e-01    (2):N2+2#<->2N#         2.228    0.402    1.628   1.66e-02   8.39e+00   1.98e-03 
3    :    1.8045692460601290e+00     1.8045582480706730e+00     1.0997989456078718e-05     9.9999390547662270e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.628   3.93e+03   1.10e+03   3.58e+00 
4    :    1.8659016794399005e-02     1.8648018804942927e-02     1.0997989456078718e-05     9.9941058044069186e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.628   3.12e+02   2.73e+01   1.14e+01 
5    :    1.8080272655830544e-05     7.0822831997518270e-06     1.0997989456078718e-05     3.9171329628527063e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.628   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6496984184118076e-05	   -5.4989947280393588e-06	    1.0997989456078718e-05	
Eapp : 	                     1.628	                     1.628	                     1.628	

Elapsed time: 00:00:01.809. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.12e-09	7.12e-09	7.12e-09	7.12e-09	7.12e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.81e-03	1.81e-03	1.81e-03	1.81e-03	1.81e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.06e-06	6.06e-06	6.06e-06	6.06e-06	6.06e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.88e-04	5.88e-04	5.88e-04	5.88e-04	5.88e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.07e-01	6.07e-01	6.07e-01	6.07e-01	6.07e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.12e-09	 7.12e-09	 7.12e-09		(1):H2+2#<->2H#     
   1.81e-03	 1.81e-03	 1.81e-03		(2):N2+2#<->2N#     
   6.06e-06	 6.06e-06	 6.06e-06		(3):N#+H#<->NH#+#   
   5.88e-04	 5.88e-04	 5.88e-04		(4):NH#+H#<->NH2#+# 
   6.07e-01	 6.07e-01	 6.07e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.20e-02	-4.20e-02	-4.20e-02	-4.20e-02	-4.20e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.62e-02	-1.62e-02	-1.62e-02	-1.62e-02	-1.62e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.11e-03	-2.11e-03	-2.11e-03	-2.11e-03	-2.11e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.77e-04	-8.77e-04	-8.77e-04	-8.77e-04	-8.77e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.20e-02	-4.20e-02	-4.20e-02		Q_H  
  -1.62e-02	-1.62e-02	-1.62e-02		Q_N  
  -2.11e-03	-2.11e-03	-2.11e-03		Q_NH 
  -8.77e-04	-8.77e-04	-8.77e-04		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.91e-01	-4.91e-01	-4.91e-01	-4.91e-01	-4.91e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.91e-01	-4.91e-01	-4.91e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.34e-01	3.34e-01	3.34e-01	3.34e-01	3.34e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.34e-01	 3.34e-01	 3.34e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [============================================================>>                                      ]
Ratio    :   192/  315; Percent :  60.95%; Used Time :      00:05:34; Left Time :      00:03:38

D:\CATKINAS\Examples/result_map/par1/data193.mat

Run the sample 194 now @ T/K: 750 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.400. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.2838444049e-02
Q_N      =   1.6496887838e-02
Q_NH     =   2.7044387503e-03
Q_NH2    =   1.4138649247e-03
Q_v      =   9.3654636444e-01
P_H2     =   4.7309118374e-01
P_N2     =   1.5769706125e-01
P_NH3    =   8.4549746611e-05
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.2609073656961682e+03     5.2609073250201964e+03     4.0675971803381113e-05     9.9999999226825931e-01    (1):H2+2#<->2H#         1.353    0.350    1.639   1.27e+04   2.87e+06   4.42e-03 
2    :    2.2966707898597039e-03     2.2831121325919100e-03     1.3558657267793705e-05     9.9409638624409813e-01    (2):N2+2#<->2N#         2.228    0.402    1.639   1.66e-02   8.39e+00   1.98e-03 
3    :    2.7778083981302082e+00     2.7777812808156725e+00     2.7117314535587410e-05     9.9999023787437824e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.639   3.93e+03   1.10e+03   3.58e+00 
4    :    3.6157226002209920e-02     3.6130108687674335e-02     2.7117314535587410e-05     9.9925001673153990e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.639   3.12e+02   2.73e+01   1.14e+01 
5    :    4.4098188674514343e-05     1.6980874138926936e-05     2.7117314535587410e-05     3.8506965136961935e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.639   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.0675971803381113e-05	   -1.3558657267793705e-05	    2.7117314535587410e-05	
Eapp : 	                     1.639	                     1.639	                     1.639	

Elapsed time: 00:00:01.775. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.13e-08	1.13e-08	1.13e-08	1.13e-08	1.13e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.88e-03	2.88e-03	2.88e-03	2.88e-03	2.88e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.68e-06	9.68e-06	9.68e-06	9.68e-06	9.68e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.46e-04	7.46e-04	7.46e-04	7.46e-04	7.46e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.12e-01	6.12e-01	6.12e-01	6.12e-01	6.12e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.13e-08	 1.13e-08	 1.13e-08		(1):H2+2#<->2H#     
   2.88e-03	 2.88e-03	 2.88e-03		(2):N2+2#<->2N#     
   9.68e-06	 9.68e-06	 9.68e-06		(3):N#+H#<->NH#+#   
   7.46e-04	 7.46e-04	 7.46e-04		(4):NH#+H#<->NH2#+# 
   6.12e-01	 6.12e-01	 6.12e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.28e-02	-5.28e-02	-5.28e-02	-5.28e-02	-5.28e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.03e-02	-2.03e-02	-2.03e-02	-2.03e-02	-2.03e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.33e-03	-3.33e-03	-3.33e-03	-3.33e-03	-3.33e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.74e-03	-1.74e-03	-1.74e-03	-1.74e-03	-1.74e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.28e-02	-5.28e-02	-5.28e-02		Q_H  
  -2.03e-02	-2.03e-02	-2.03e-02		Q_N  
  -3.33e-03	-3.33e-03	-3.33e-03		Q_NH 
  -1.74e-03	-1.74e-03	-1.74e-03		Q_NH2
  -1.15e+00	-1.15e+00	-1.15e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.15	  -1.15	  -1.15		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.89e-01	-4.89e-01	-4.89e-01	-4.89e-01	-4.89e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.89e-01	-4.89e-01	-4.89e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.32e-01	3.32e-01	3.32e-01	3.32e-01	3.32e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.32e-01	 3.32e-01	 3.32e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [==========================================================================>>                        ]
Ratio    :   235/  315; Percent :  74.60%; Used Time :      00:06:41; Left Time :      00:02:19

D:\CATKINAS\Examples/result_map/par1/data194.mat

Run the sample 195 now @ T/K: 750 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.425. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.2957594808e-02
Q_N      =   2.0357149933e-02
Q_NH     =   4.2010489072e-03
Q_NH2    =   2.7641825175e-03
Q_v      =   9.1972002383e-01
P_H2     =   7.4968921982e-01
P_N2     =   2.4989640661e-01
P_NH3    =   2.0718678829e-04
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0398840419262624e+03     8.0398839422509318e+03     9.9675330754040933e-05     9.9999998760239195e-01    (1):H2+2#<->2H#         1.353    0.350    1.653   1.27e+04   2.87e+06   4.42e-03 
2    :    3.5098445095901772e-03     3.4766193993388305e-03     3.3225110251346980e-05     9.9053373727509475e-01    (2):N2+2#<->2N#         2.228    0.402    1.653   1.66e-02   8.39e+00   1.98e-03 
3    :    4.2375204228696930e+00     4.2374539726491900e+00     6.6450220502693960e-05     9.9998431860761217e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.653   3.93e+03   1.10e+03   3.58e+00 
4    :    6.9433691476292983e-02     6.9367241255790288e-02     6.6450220502693960e-05     9.9904296863540110e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.653   3.12e+02   2.73e+01   1.14e+01 
5    :    1.0657960605781899e-04     4.0129385555125026e-05     6.6450220502693960e-05     3.7652030289317268e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.653   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.9675330754040933e-05	   -3.3225110251346980e-05	    6.6450220502693960e-05	
Eapp : 	                     1.653	                     1.653	                     1.653	

Elapsed time: 00:00:02.119. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.80e-08	1.80e-08	1.80e-08	1.80e-08	1.80e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.59e-03	4.59e-03	4.59e-03	4.59e-03	4.59e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e-05	1.55e-05	1.55e-05	1.55e-05	1.55e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.49e-04	9.49e-04	9.49e-04	9.49e-04	9.49e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.20e-01	6.20e-01	6.20e-01	6.20e-01	6.20e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.80e-08	 1.80e-08	 1.80e-08		(1):H2+2#<->2H#     
   4.59e-03	 4.59e-03	 4.59e-03		(2):N2+2#<->2N#     
   1.55e-05	 1.55e-05	 1.55e-05		(3):N#+H#<->NH#+#   
   9.49e-04	 9.49e-04	 9.49e-04		(4):NH#+H#<->NH2#+# 
   6.20e-01	 6.20e-01	 6.20e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.62e-02	-6.62e-02	-6.62e-02	-6.62e-02	-6.62e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.54e-02	-2.54e-02	-2.54e-02	-2.54e-02	-2.54e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.25e-03	-5.25e-03	-5.25e-03	-5.25e-03	-5.25e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.46e-03	-3.46e-03	-3.46e-03	-3.46e-03	-3.46e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.62e-02	-6.62e-02	-6.62e-02		Q_H  
  -2.54e-02	-2.54e-02	-2.54e-02		Q_N  
  -5.25e-03	-5.25e-03	-5.25e-03		Q_NH 
  -3.46e-03	-3.46e-03	-3.46e-03		Q_NH2
  -1.15e+00	-1.15e+00	-1.15e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H
  -0.03	  -0.03	  -0.03		Q_N
  -1.15	  -1.15	  -1.15		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.85e-01	-4.85e-01	-4.85e-01	-4.85e-01	-4.85e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.105. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.45	  -1.45	  -1.45	  -1.45	  -1.45		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.45e+00	-1.45e+00	-1.45e+00		P_H2 
  -4.85e-01	-4.85e-01	-4.85e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.45	  -1.45	  -1.45		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.28e-01	3.28e-01	3.28e-01	3.28e-01	3.28e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.28e-01	 3.28e-01	 3.28e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [=============================================================================================>>     ]
Ratio    :   295/  315; Percent :  93.65%; Used Time :      00:08:22; Left Time :      00:00:34

D:\CATKINAS\Examples/result_map/par1/data195.mat

Run the sample 196 now @ T/K: 750 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.390. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.5095687305e-02
Q_N      =   2.4950332660e-02
Q_NH     =   6.4813426549e-03
Q_NH2    =   5.3667226640e-03
Q_v      =   8.9810591472e-01
P_H2     =   1.1879150067e+00
P_N2     =   3.9597166890e-01
P_NH3    =   5.0325844323e-04
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2147802349817735e+04     1.2147802107705524e+04     2.4211221283467168e-04     9.9999998006946389e-01    (1):H2+2#<->2H#         1.353    0.350    1.671   1.27e+04   2.87e+06   4.42e-03 
2    :    5.3031731749801619e-03     5.2224691040352713e-03     8.0704070944890565e-05     9.8478192804910758e-01    (2):N2+2#<->2N#         2.228    0.402    1.671   1.66e-02   8.39e+00   1.98e-03 
3    :    6.3840331551824363e+00     6.3838717470405468e+00     1.6140814188978113e-04     9.9997471690106143e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.671   3.93e+03   1.10e+03   3.58e+00 
4    :    1.3167443531960710e-01     1.3151302717771732e-01     1.6140814188978113e-04     9.9877418770395332e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.671   3.12e+02   2.73e+01   1.14e+01 
5    :    2.5435513634876247e-04     9.2946994458981350e-05     1.6140814188978113e-04     3.6542212511696964e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.671   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.4211221283467168e-04	   -8.0704070944890565e-05	    1.6140814188978113e-04	
Eapp : 	                     1.671	                     1.671	                     1.671	

Elapsed time: 00:00:01.796. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.86e-08	2.86e-08	2.86e-08	2.86e-08	2.86e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.30e-03	7.30e-03	7.30e-03	7.30e-03	7.30e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.47e-05	2.47e-05	2.47e-05	2.47e-05	2.47e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.21e-03	1.21e-03	1.21e-03	1.21e-03	1.21e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.138. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.28e-01	6.28e-01	6.28e-01	6.28e-01	6.28e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.86e-08	 2.86e-08	 2.86e-08		(1):H2+2#<->2H#     
   7.30e-03	 7.30e-03	 7.30e-03		(2):N2+2#<->2N#     
   2.47e-05	 2.47e-05	 2.47e-05		(3):N#+H#<->NH#+#   
   1.21e-03	 1.21e-03	 1.21e-03		(4):NH#+H#<->NH2#+# 
   6.28e-01	 6.28e-01	 6.28e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.29e-02	-8.29e-02	-8.29e-02	-8.29e-02	-8.29e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.099. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.18e-02	-3.18e-02	-3.18e-02	-3.18e-02	-3.18e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.26e-03	-8.26e-03	-8.26e-03	-8.26e-03	-8.26e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.84e-03	-6.84e-03	-6.84e-03	-6.84e-03	-6.84e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.14	  -1.14	  -1.14	  -1.14	  -1.14		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.29e-02	-8.29e-02	-8.29e-02		Q_H  
  -3.18e-02	-3.18e-02	-3.18e-02		Q_N  
  -8.26e-03	-8.26e-03	-8.26e-03		Q_NH 
  -6.84e-03	-6.84e-03	-6.84e-03		Q_NH2
  -1.14e+00	-1.14e+00	-1.14e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -0.03	  -0.03	  -0.03		Q_N
  -1.14	  -1.14	  -1.14		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.80e-01	-4.80e-01	-4.80e-01	-4.80e-01	-4.80e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e+00	-1.44e+00	-1.44e+00		P_H2 
  -4.80e-01	-4.80e-01	-4.80e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.44	  -1.44	  -1.44		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.24e-01	3.24e-01	3.24e-01	3.24e-01	3.24e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.32	   0.32	   0.32	   0.32	   0.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.24e-01	 3.24e-01	 3.24e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.32	   0.32	   0.32		E1

    
Progress : [=================================>>                                                                 ]
Ratio    :   104/  315; Percent :  33.01%; Used Time :      00:03:11; Left Time :      00:06:36

D:\CATKINAS\Examples/result_map/par1/data196.mat

Run the sample 197 now @ T/K: 750 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.401. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.9383657286e-02
Q_N      =   3.0282403272e-02
Q_NH     =   9.9015085554e-03
Q_NH2    =   1.0316245239e-02
Q_v      =   8.7011618565e-01
P_H2     =   1.8821046413e+00
P_N2     =   6.2736821376e-01
P_NH3    =   1.2067882201e-03
Elapsed time: 00:00:00.135. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8065729186201603e+04     1.8065728605628796e+04     5.8057280574102990e-04     9.9999996786330625e-01    (1):H2+2#<->2H#         1.353    0.350    1.695   1.27e+04   2.87e+06   4.42e-03 
2    :    7.8866685222416365e-03     7.6931442536612932e-03     1.9352426858034331e-04     9.7546184830330140e-01    (2):N2+2#<->2N#         2.228    0.402    1.695   1.66e-02   8.39e+00   1.98e-03 
3    :    9.4490472073941021e+00     9.4486601588569421e+00     3.8704853716068662e-04     9.9995903835289790e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.695   3.93e+03   1.10e+03   3.58e+00 
4    :    2.4531083794648409e-01     2.4492378940932338e-01     3.8704853716068662e-04     9.9842221183376689e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.695   3.12e+02   2.73e+01   1.14e+01 
5    :    5.9625482091381495e-04     2.0920628375312834e-04     3.8704853716068662e-04     3.5086724067488562e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.695   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.8057280574102990e-04	   -1.9352426858034331e-04	    3.8704853716068662e-04	
Eapp : 	                     1.695	                     1.695	                     1.695	

Elapsed time: 00:00:01.816. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.52e-08	4.52e-08	4.52e-08	4.52e-08	4.52e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.16e-02	1.16e-02	1.16e-02	1.16e-02	1.16e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.93e-05	3.93e-05	3.93e-05	3.93e-05	3.93e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e-03	1.54e-03	1.54e-03	1.54e-03	1.54e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.39e-01	6.39e-01	6.39e-01	6.39e-01	6.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.52e-08	 4.52e-08	 4.52e-08		(1):H2+2#<->2H#     
   1.16e-02	 1.16e-02	 1.16e-02		(2):N2+2#<->2N#     
   3.93e-05	 3.93e-05	 3.93e-05		(3):N#+H#<->NH#+#   
   1.54e-03	 1.54e-03	 1.54e-03		(4):NH#+H#<->NH2#+# 
   6.39e-01	 6.39e-01	 6.39e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.04e-01	-1.04e-01	-1.04e-01	-1.04e-01	-1.04e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.95e-02	-3.95e-02	-3.95e-02	-3.95e-02	-3.95e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e-02	-1.35e-02	-1.35e-02	-1.35e-02	-1.35e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.14	  -1.14	  -1.14	  -1.14	  -1.14		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.04e-01	-1.04e-01	-1.04e-01		Q_H  
  -3.95e-02	-3.95e-02	-3.95e-02		Q_N  
  -1.29e-02	-1.29e-02	-1.29e-02		Q_NH 
  -1.35e-02	-1.35e-02	-1.35e-02		Q_NH2
  -1.14e+00	-1.14e+00	-1.14e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H  
  -0.04	  -0.04	  -0.04		Q_N  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01		Q_NH2
  -1.14	  -1.14	  -1.14		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.72e-01	-4.72e-01	-4.72e-01	-4.72e-01	-4.72e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.41	  -1.41	  -1.41	  -1.41	  -1.41		P_H2 
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.41e+00	-1.41e+00	-1.41e+00		P_H2 
  -4.72e-01	-4.72e-01	-4.72e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.41	  -1.41	  -1.41		P_H2
  -0.47	  -0.47	  -0.47		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.17e-01	3.17e-01	3.17e-01	3.17e-01	3.17e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.32	   0.32	   0.32	   0.32	   0.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.17e-01	 3.17e-01	 3.17e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.32	   0.32	   0.32		E1

    
Progress : [===========================================================================>>                       ]
Ratio    :   237/  315; Percent :  75.23%; Used Time :      00:06:46; Left Time :      00:02:16

D:\CATKINAS\Examples/result_map/par1/data197.mat

Run the sample 198 now @ T/K: 750 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.372. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.5721312914e-02
Q_N      =   3.6229923657e-02
Q_NH     =   1.4909604168e-02
Q_NH2    =   1.9542607292e-02
Q_v      =   8.3359655197e-01
P_H2     =   2.9815461539e+00
P_N2     =   9.9384871798e-01
P_NH3    =   2.8384167947e-03
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.6267007070445459e+04     2.6267005704913732e+04     1.3655317270035764e-03     9.9999994801342518e-01    (1):H2+2#<->2H#         1.353    0.350    1.724   1.27e+04   2.87e+06   4.42e-03 
2    :    1.1466970178773990e-02     1.1011792936439465e-02     4.5517724233452546e-04     9.6030536094206609e-01    (2):N2+2#<->2N#         2.228    0.402    1.724   1.66e-02   8.39e+00   1.98e-03 
3    :    1.3631468436913725e+01     1.3630558082429056e+01     9.1035448466905092e-04     9.9993321669716784e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.724   3.93e+03   1.10e+03   3.58e+00 
4    :    4.4540903862688597e-01     4.4449868414221694e-01     9.1035448466905092e-04     9.9795613827802976e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.724   3.12e+02   2.73e+01   1.14e+01 
5    :    1.3619786323814851e-03     4.5162414771243421e-04     9.1035448466905092e-04     3.3159415057984254e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.724   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3655317270035764e-03	   -4.5517724233452546e-04	    9.1035448466905092e-04	
Eapp : 	                     1.724	                     1.724	                     1.724	

Elapsed time: 00:00:01.706. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.11e-08	7.11e-08	7.11e-08	7.11e-08	7.11e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.83e-02	1.83e-02	1.83e-02	1.83e-02	1.83e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-05	6.23e-05	6.23e-05	6.23e-05	6.23e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.95e-03	1.95e-03	1.95e-03	1.95e-03	1.95e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.53e-01	6.53e-01	6.53e-01	6.53e-01	6.53e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.11e-08	 7.11e-08	 7.11e-08		(1):H2+2#<->2H#     
   1.83e-02	 1.83e-02	 1.83e-02		(2):N2+2#<->2N#     
   6.23e-05	 6.23e-05	 6.23e-05		(3):N#+H#<->NH#+#   
   1.95e-03	 1.95e-03	 1.95e-03		(4):NH#+H#<->NH2#+# 
   6.53e-01	 6.53e-01	 6.53e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-01	-1.29e-01	-1.29e-01	-1.29e-01	-1.29e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.88e-02	-4.88e-02	-4.88e-02	-4.88e-02	-4.88e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-02	-2.01e-02	-2.01e-02	-2.01e-02	-2.01e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.63e-02	-2.63e-02	-2.63e-02	-2.63e-02	-2.63e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -1.12	  -1.12	  -1.12	  -1.12	  -1.12		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.29e-01	-1.29e-01	-1.29e-01		Q_H  
  -4.88e-02	-4.88e-02	-4.88e-02		Q_N  
  -2.01e-02	-2.01e-02	-2.01e-02		Q_NH 
  -2.63e-02	-2.63e-02	-2.63e-02		Q_NH2
  -1.12e+00	-1.12e+00	-1.12e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03		Q_NH2
  -1.12	  -1.12	  -1.12		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.61e-01	-4.61e-01	-4.61e-01	-4.61e-01	-4.61e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.37	  -1.37	  -1.37	  -1.37	  -1.37		P_H2 
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.37e+00	-1.37e+00	-1.37e+00		P_H2 
  -4.61e-01	-4.61e-01	-4.61e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.37	  -1.37	  -1.37		P_H2
  -0.46	  -0.46	  -0.46		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.07e-01	3.07e-01	3.07e-01	3.07e-01	3.07e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.31	   0.31	   0.31	   0.31	   0.31		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.07e-01	 3.07e-01	 3.07e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.31	   0.31	   0.31		E1

    
Progress : [==========================================================================================>>        ]
Ratio    :   284/  315; Percent :  90.15%; Used Time :      00:08:01; Left Time :      00:00:53

D:\CATKINAS\Examples/result_map/par1/data198.mat

Run the sample 199 now @ T/K: 750 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.379. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1356285212e-01
Q_N      =   4.2426457752e-02
Q_NH     =   2.1972531662e-02
Q_NH2    =   3.6223262399e-02
Q_v      =   7.8581489606e-01
P_H2     =   4.7224584388e+00
P_N2     =   1.5741528129e+00
P_NH3    =   6.4810965189e-03
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.6971399801838801e+04     3.6971396683853120e+04     3.1179856809227984e-03     9.9999991566492752e-01    (1):H2+2#<->2H#         1.353    0.350    1.762   1.27e+04   2.87e+06   4.42e-03 
2    :    1.6140016936768826e-02     1.5100688376461226e-02     1.0393285603075995e-03     9.3560548515039732e-01    (2):N2+2#<->2N#         2.228    0.402    1.762   1.66e-02   8.39e+00   1.98e-03 
3    :    1.8938241104792539e+01     1.8936162447671926e+01     2.0786571206151991e-03     9.9989024022299045e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.762   3.93e+03   1.10e+03   3.58e+00 
4    :    7.7875465507436903e-01     7.7667599795375386e-01     2.0786571206151991e-03     9.9733079332871954e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.762   3.12e+02   2.73e+01   1.14e+01 
5    :    2.9950425419409616e-03     9.1638542132576283e-04     2.0786571206151991e-03     3.0596741398267147e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.762   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1179856809227984e-03	   -1.0393285603075995e-03	    2.0786571206151991e-03	
Eapp : 	                     1.762	                     1.762	                     1.762	

Elapsed time: 00:00:01.764. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.10e-07	1.10e-07	1.10e-07	1.10e-07	1.10e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.85e-02	2.85e-02	2.85e-02	2.85e-02	2.85e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.73e-05	9.73e-05	9.73e-05	9.73e-05	9.73e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.45e-03	2.45e-03	2.45e-03	2.45e-03	2.45e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.70e-01	6.70e-01	6.70e-01	6.70e-01	6.70e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.03	   0.03	   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.67	   0.67	   0.67	   0.67	   0.67		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.10e-07	 1.10e-07	 1.10e-07		(1):H2+2#<->2H#     
   2.85e-02	 2.85e-02	 2.85e-02		(2):N2+2#<->2N#     
   9.73e-05	 9.73e-05	 9.73e-05		(3):N#+H#<->NH#+#   
   2.45e-03	 2.45e-03	 2.45e-03		(4):NH#+H#<->NH2#+# 
   6.70e-01	 6.70e-01	 6.70e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.67	   0.67	   0.67		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.59e-01	-1.59e-01	-1.59e-01	-1.59e-01	-1.59e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.95e-02	-5.95e-02	-5.95e-02	-5.95e-02	-5.95e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.08e-02	-3.08e-02	-3.08e-02	-3.08e-02	-3.08e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.08e-02	-5.08e-02	-5.08e-02	-5.08e-02	-5.08e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH2
  -1.10	  -1.10	  -1.10	  -1.10	  -1.10		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.59e-01	-1.59e-01	-1.59e-01		Q_H  
  -5.95e-02	-5.95e-02	-5.95e-02		Q_N  
  -3.08e-02	-3.08e-02	-3.08e-02		Q_NH 
  -5.08e-02	-5.08e-02	-5.08e-02		Q_NH2
  -1.10e+00	-1.10e+00	-1.10e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.03	  -0.03	  -0.03		Q_NH 
  -0.05	  -0.05	  -0.05		Q_NH2
  -1.10	  -1.10	  -1.10		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.43e-01	-4.43e-01	-4.43e-01	-4.43e-01	-4.43e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.31	  -1.31	  -1.31	  -1.31	  -1.31		P_H2 
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.31e+00	-1.31e+00	-1.31e+00		P_H2 
  -4.43e-01	-4.43e-01	-4.43e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.31	  -1.31	  -1.31		P_H2
  -0.44	  -0.44	  -0.44		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.90e-01	2.90e-01	2.90e-01	2.90e-01	2.90e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.29	   0.29	   0.29	   0.29	   0.29		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.90e-01	 2.90e-01	 2.90e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.29	   0.29	   0.29		E1

    
Progress : [==========================================================================>>                        ]
Ratio    :   234/  315; Percent :  74.28%; Used Time :      00:06:41; Left Time :      00:02:21

D:\CATKINAS\Examples/result_map/par1/data199.mat

Run the sample 200 now @ T/K: 750 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.382. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3164780999e-01
Q_N      =   4.8116716190e-02
Q_NH     =   3.1357368755e-02
Q_NH2    =   6.4999273840e-02
Q_v      =   7.2387883123e-01
P_H2     =   7.4787949084e+00
P_N2     =   2.4929316361e+00
P_NH3    =   1.4136727702e-02
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.9684464346398236e+04     4.9684457545370911e+04     6.8010273293002861e-03     9.9999986311561528e-01    (1):H2+2#<->2H#         1.353    0.350    1.807   1.27e+04   2.87e+06   4.42e-03 
2    :    2.1689957652219351e-02     1.9422948542452589e-02     2.2670091097667620e-03     8.9548116478066064e-01    (2):N2+2#<->2N#         2.228    0.402    1.807   1.66e-02   8.39e+00   1.98e-03 
3    :    2.4898672680356622e+01     2.4894138662137088e+01     4.5340182195335241e-03     9.9981790120791814e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.807   3.93e+03   1.10e+03   3.58e+00 
4    :    1.2883608449682493e+00     1.2838268267487158e+00     4.5340182195335241e-03     9.9648078545910379e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.807   3.12e+02   2.73e+01   1.14e+01 
5    :    6.2301899231760960e-03     1.6961717036425715e-03     4.5340182195335241e-03     2.7225040079964019e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.807   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.8010273293002861e-03	   -2.2670091097667620e-03	    4.5340182195335241e-03	
Eapp : 	                     1.807	                     1.807	                     1.807	

Elapsed time: 00:00:01.731. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.66e-07	1.66e-07	1.66e-07	1.66e-07	1.66e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.31e-02	4.31e-02	4.31e-02	4.31e-02	4.31e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.48e-04	1.48e-04	1.48e-04	1.48e-04	1.48e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.01e-03	3.01e-03	3.01e-03	3.01e-03	3.01e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.91e-01	6.91e-01	6.91e-01	6.91e-01	6.91e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.04	   0.04	   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.69	   0.69	   0.69	   0.69	   0.69		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.66e-07	 1.66e-07	 1.66e-07		(1):H2+2#<->2H#     
   4.31e-02	 4.31e-02	 4.31e-02		(2):N2+2#<->2N#     
   1.48e-04	 1.48e-04	 1.48e-04		(3):N#+H#<->NH#+#   
   3.01e-03	 3.01e-03	 3.01e-03		(4):NH#+H#<->NH2#+# 
   6.91e-01	 6.91e-01	 6.91e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.69	   0.69	   0.69		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.94e-01	-1.94e-01	-1.94e-01	-1.94e-01	-1.94e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.09e-02	-7.09e-02	-7.09e-02	-7.09e-02	-7.09e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.62e-02	-4.62e-02	-4.62e-02	-4.62e-02	-4.62e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.58e-02	-9.58e-02	-9.58e-02	-9.58e-02	-9.58e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_NH2
  -1.07	  -1.07	  -1.07	  -1.07	  -1.07		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.94e-01	-1.94e-01	-1.94e-01		Q_H  
  -7.09e-02	-7.09e-02	-7.09e-02		Q_N  
  -4.62e-02	-4.62e-02	-4.62e-02		Q_NH 
  -9.58e-02	-9.58e-02	-9.58e-02		Q_NH2
  -1.07e+00	-1.07e+00	-1.07e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H  
  -0.07	  -0.07	  -0.07		Q_N  
  -0.05	  -0.05	  -0.05		Q_NH 
  -0.10	  -0.10	  -0.10		Q_NH2
  -1.07	  -1.07	  -1.07		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.14e-01	-4.14e-01	-4.14e-01	-4.14e-01	-4.14e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		P_H2 
  -0.41	  -0.41	  -0.41	  -0.41	  -0.41		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e+00	-1.21e+00	-1.21e+00		P_H2 
  -4.14e-01	-4.14e-01	-4.14e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.21	  -1.21	  -1.21		P_H2
  -0.41	  -0.41	  -0.41		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.62e-01	2.62e-01	2.62e-01	2.62e-01	2.62e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.26	   0.26	   0.26	   0.26	   0.26		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.62e-01	 2.62e-01	 2.62e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.26	   0.26	   0.26		E1

    
Progress : [============================================================>>                                      ]
Ratio    :   190/  315; Percent :  60.31%; Used Time :      00:05:28; Left Time :      00:03:40

D:\CATKINAS\Examples/result_map/par1/data200.mat

Run the sample 201 now @ T/K: 750 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.339. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.4786719785e-01
Q_N      =   5.2074786704e-02
Q_NH     =   4.2701463699e-02
Q_NH2    =   1.1125748403e-01
Q_v      =   6.4609906772e-01
P_H2     =   1.1843541672e+01
P_N2     =   3.9478472242e+00
P_NH3    =   2.8771514179e-02
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.2681164539709709e+04     6.2681150698044337e+04     1.3841665367604549e-02     9.9999977917344918e-01    (1):H2+2#<->2H#         1.353    0.350    1.857   1.27e+04   2.87e+06   4.42e-03 
2    :    2.7363720678950106e-02     2.2749832223081922e-02     4.6138884558681826e-03     8.3138665571098758e-01    (2):N2+2#<->2N#         2.228    0.402    1.857   1.66e-02   8.39e+00   1.98e-03 
3    :    3.0266759042083468e+01     3.0257531265171732e+01     9.2277769117363653e-03     9.9969511843343040e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.857   3.93e+03   1.10e+03   3.58e+00 
4    :    1.9706017773856026e+00     1.9613740004738662e+00     9.2277769117363653e-03     9.9531727971747852e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.857   3.12e+02   2.73e+01   1.14e+01 
5    :    1.1977887227843821e-02     2.7501103161074562e-03     9.2277769117363653e-03     2.2959894877909220e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.857   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3841665367604549e-02	   -4.6138884558681826e-03	    9.2277769117363653e-03	
Eapp : 	                     1.857	                     1.857	                     1.857	

Elapsed time: 00:00:01.713. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.37e-07	2.37e-07	2.37e-07	2.37e-07	2.37e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.19e-02	6.19e-02	6.19e-02	6.19e-02	6.19e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.11e-04	2.11e-04	2.11e-04	2.11e-04	2.11e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-03	3.55e-03	3.55e-03	3.55e-03	3.55e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.134. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.16e-01	7.16e-01	7.16e-01	7.16e-01	7.16e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.06	   0.06	   0.06	   0.06	   0.06		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.72	   0.72	   0.72	   0.72	   0.72		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.37e-07	 2.37e-07	 2.37e-07		(1):H2+2#<->2H#     
   6.19e-02	 6.19e-02	 6.19e-02		(2):N2+2#<->2N#     
   2.11e-04	 2.11e-04	 2.11e-04		(3):N#+H#<->NH#+#   
   3.55e-03	 3.55e-03	 3.55e-03		(4):NH#+H#<->NH2#+# 
   7.16e-01	 7.16e-01	 7.16e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		(2):N2+2#<->2N#     
   0.72	   0.72	   0.72		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.31e-01	-2.31e-01	-2.31e-01	-2.31e-01	-2.31e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.14e-02	-8.14e-02	-8.14e-02	-8.14e-02	-8.14e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.67e-02	-6.67e-02	-6.67e-02	-6.67e-02	-6.67e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.74e-01	-1.74e-01	-1.74e-01	-1.74e-01	-1.74e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH 
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_NH2
  -1.01	  -1.01	  -1.01	  -1.01	  -1.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.31e-01	-2.31e-01	-2.31e-01		Q_H  
  -8.14e-02	-8.14e-02	-8.14e-02		Q_N  
  -6.67e-02	-6.67e-02	-6.67e-02		Q_NH 
  -1.74e-01	-1.74e-01	-1.74e-01		Q_NH2
  -1.01e+00	-1.01e+00	-1.01e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.08	  -0.08	  -0.08		Q_N  
  -0.07	  -0.07	  -0.07		Q_NH 
  -0.17	  -0.17	  -0.17		Q_NH2
  -1.01	  -1.01	  -1.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.69e-01	-3.69e-01	-3.69e-01	-3.69e-01	-3.69e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.08	  -1.08	  -1.08	  -1.08	  -1.08		P_H2 
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.08e+00	-1.08e+00	-1.08e+00		P_H2 
  -3.69e-01	-3.69e-01	-3.69e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.08	  -1.08	  -1.08		P_H2
  -0.37	  -0.37	  -0.37		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.16e-01	2.16e-01	2.16e-01	2.16e-01	2.16e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.22	   0.22	   0.22	   0.22	   0.22		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.16e-01	 2.16e-01	 2.16e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.22	   0.22	   0.22		E1

    
Progress : [=========================================>>                                                         ]
Ratio    :   132/  315; Percent :  41.90%; Used Time :      00:03:57; Left Time :      00:05:35

D:\CATKINAS\Examples/result_map/par1/data201.mat

Run the sample 202 now @ T/K: 750 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.321. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.5971114412e-01
Q_N      =   5.2830057426e-02
Q_NH     =   5.4510029896e-02
Q_NH2    =   1.7846101749e-01
Q_v      =   5.5448775107e-01
P_H2     =   1.8759563082e+01
P_N2     =   6.2531876941e+00
P_NH3    =   5.3056769247e-02
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.3124661404342842e+04     7.3124635879303009e+04     2.5525039830089847e-02     9.9999965093801002e-01    (1):H2+2#<->2H#         1.353    0.350    1.905   1.27e+04   2.87e+06   4.42e-03 
2    :    3.1922872271200275e-02     2.3414525661170325e-02     8.5083466100299484e-03     7.3347177103152184e-01    (2):N2+2#<->2N#         2.228    0.402    1.905   1.66e-02   8.39e+00   1.98e-03 
3    :    3.3165219826263844e+01     3.3148203133043786e+01     1.7016693220059897e-02     9.9948691149013325e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.905   3.93e+03   1.10e+03   3.58e+00 
4    :    2.7170392144349642e+00     2.7000225212149043e+00     1.7016693220059897e-02     9.9373704540970398e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.905   3.12e+02   2.73e+01   1.14e+01 
5    :    2.0751893408301945e-02     3.7352001882420475e-03     1.7016693220059897e-02     1.7999322349775340e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.905   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.5525039830089847e-02	   -8.5083466100299484e-03	    1.7016693220059897e-02	
Eapp : 	                     1.905	                     1.905	                     1.905	

Elapsed time: 00:00:01.727. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.13e-07	3.13e-07	3.13e-07	3.13e-07	3.13e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.99e-02	7.99e-02	7.99e-02	7.99e-02	7.99e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.71e-04	2.71e-04	2.71e-04	2.71e-04	2.71e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.87e-03	3.87e-03	3.87e-03	3.87e-03	3.87e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.47e-01	7.47e-01	7.47e-01	7.47e-01	7.47e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.08	   0.08	   0.08	   0.08	   0.08		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.75	   0.75	   0.75	   0.75	   0.75		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.13e-07	 3.13e-07	 3.13e-07		(1):H2+2#<->2H#     
   7.99e-02	 7.99e-02	 7.99e-02		(2):N2+2#<->2N#     
   2.71e-04	 2.71e-04	 2.71e-04		(3):N#+H#<->NH#+#   
   3.87e-03	 3.87e-03	 3.87e-03		(4):NH#+H#<->NH2#+# 
   7.47e-01	 7.47e-01	 7.47e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		(2):N2+2#<->2N#     
   0.75	   0.75	   0.75		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.65e-01	-2.65e-01	-2.65e-01	-2.65e-01	-2.65e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.78e-02	-8.78e-02	-8.78e-02	-8.78e-02	-8.78e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.06e-02	-9.06e-02	-9.06e-02	-9.06e-02	-9.06e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.97e-01	-2.97e-01	-2.97e-01	-2.97e-01	-2.97e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.22e-01	-9.22e-01	-9.22e-01	-9.22e-01	-9.22e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -0.30	  -0.30	  -0.30	  -0.30	  -0.30		Q_NH2
  -0.92	  -0.92	  -0.92	  -0.92	  -0.92		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.65e-01	-2.65e-01	-2.65e-01		Q_H  
  -8.78e-02	-8.78e-02	-8.78e-02		Q_N  
  -9.06e-02	-9.06e-02	-9.06e-02		Q_NH 
  -2.97e-01	-2.97e-01	-2.97e-01		Q_NH2
  -9.22e-01	-9.22e-01	-9.22e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_H  
  -0.09	  -0.09	  -0.09		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -0.30	  -0.30	  -0.30		Q_NH2
  -0.92	  -0.92	  -0.92		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.99e-01	-8.99e-01	-8.99e-01	-8.99e-01	-8.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.01e-01	-3.01e-01	-3.01e-01	-3.01e-01	-3.01e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.90	  -0.90	  -0.90	  -0.90	  -0.90		P_H2 
  -0.30	  -0.30	  -0.30	  -0.30	  -0.30		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.99e-01	-8.99e-01	-8.99e-01		P_H2 
  -3.01e-01	-3.01e-01	-3.01e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.90	  -0.90	  -0.90		P_H2
  -0.30	  -0.30	  -0.30		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.41e-01	1.41e-01	1.41e-01	1.41e-01	1.41e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.14	   0.14	   0.14	   0.14	   0.14		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.41e-01	 1.41e-01	 1.41e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.14	   0.14	   0.14		E1

    
Progress : [==========================================================>>                                        ]
Ratio    :   184/  315; Percent :  58.41%; Used Time :      00:05:22; Left Time :      00:03:54

D:\CATKINAS\Examples/result_map/par1/data202.mat

Run the sample 203 now @ T/K: 750 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.397. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6564957205e-01
Q_N      =   4.9420880887e-02
Q_NH     =   6.4169644011e-02
Q_NH2    =   2.6391151246e-01
Q_v      =   4.5684839059e-01
P_H2     =   2.9728480157e+01
P_N2     =   9.9094933858e+00
P_NH3    =   8.6371755869e-02
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.8663658492700793e+04     7.8663616940179971e+04     4.1552520819348480e-02     9.9999947176979032e-01    (1):H2+2#<->2H#         1.353    0.350    1.943   1.27e+04   2.87e+06   4.42e-03 
2    :    3.4340944275451632e-02     2.0490104002335471e-02     1.3850840273116160e-02     5.9666687782323646e-01    (2):N2+2#<->2N#         2.228    0.402    1.943   1.66e-02   8.39e+00   1.98e-03 
3    :    3.2178617167608664e+01     3.2150915487062427e+01     2.7701680546232319e-02     9.9913912768836699e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.943   3.93e+03   1.10e+03   3.58e+00 
4    :    3.3174486840756621e+00     3.2897470035294298e+00     2.7701680546232319e-02     9.9164970337621039e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.943   3.12e+02   2.73e+01   1.14e+01 
5    :    3.1829351935943002e-02     4.1276713897106824e-03     2.7701680546232319e-02     1.2968128908240659e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.943   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.1552520819348480e-02	   -1.3850840273116160e-02	    2.7701680546232319e-02	
Eapp : 	                     1.943	                     1.943	                     1.943	

Elapsed time: 00:00:01.886. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.70e-07	3.70e-07	3.70e-07	3.70e-07	3.70e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.41e-02	8.41e-02	8.41e-02	8.41e-02	8.41e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.89e-04	2.89e-04	2.89e-04	2.89e-04	2.89e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.74e-03	3.74e-03	3.74e-03	3.74e-03	3.74e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.90e-01	7.90e-01	7.90e-01	7.90e-01	7.90e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.08	   0.08	   0.08	   0.08	   0.08		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.79	   0.79	   0.79	   0.79	   0.79		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.70e-07	 3.70e-07	 3.70e-07		(1):H2+2#<->2H#     
   8.41e-02	 8.41e-02	 8.41e-02		(2):N2+2#<->2N#     
   2.89e-04	 2.89e-04	 2.89e-04		(3):N#+H#<->NH#+#   
   3.74e-03	 3.74e-03	 3.74e-03		(4):NH#+H#<->NH2#+# 
   7.90e-01	 7.90e-01	 7.90e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		(2):N2+2#<->2N#     
   0.79	   0.79	   0.79		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.91e-01	-2.91e-01	-2.91e-01	-2.91e-01	-2.91e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.68e-02	-8.68e-02	-8.68e-02	-8.68e-02	-8.68e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e-01	-1.13e-01	-1.13e-01	-1.13e-01	-1.13e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.64e-01	-4.64e-01	-4.64e-01	-4.64e-01	-4.64e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.03e-01	-8.03e-01	-8.03e-01	-8.03e-01	-8.03e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		Q_NH2
  -0.80	  -0.80	  -0.80	  -0.80	  -0.80		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.91e-01	-2.91e-01	-2.91e-01		Q_H  
  -8.68e-02	-8.68e-02	-8.68e-02		Q_N  
  -1.13e-01	-1.13e-01	-1.13e-01		Q_NH 
  -4.64e-01	-4.64e-01	-4.64e-01		Q_NH2
  -8.03e-01	-8.03e-01	-8.03e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.29	  -0.29	  -0.29		Q_H  
  -0.09	  -0.09	  -0.09		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -0.46	  -0.46	  -0.46		Q_NH2
  -0.80	  -0.80	  -0.80		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.03e-01	-7.03e-01	-7.03e-01	-7.03e-01	-7.03e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.03e-01	-7.03e-01	-7.03e-01		P_H2 
  -2.09e-01	-2.09e-01	-2.09e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2
  -0.21	  -0.21	  -0.21		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.08e-02	3.08e-02	3.08e-02	3.08e-02	3.08e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.08e-02	 3.08e-02	 3.08e-02		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		E1

    
Progress : [========================================================================>>                          ]
Ratio    :   229/  315; Percent :  72.69%; Used Time :      00:06:34; Left Time :      00:02:31

D:\CATKINAS\Examples/result_map/par1/data203.mat

Run the sample 204 now @ T/K: 750 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.409. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6668567200e-01
Q_N      =   4.2283441889e-02
Q_NH     =   6.9093471125e-02
Q_NH2    =   3.5685898656e-01
Q_v      =   3.6507842842e-01
P_H2     =   4.7136850238e+01
P_N2     =   1.5712283413e+01
P_NH3    =   1.2330039852e-01
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9650799392355257e+04     7.9650740073862471e+04     5.9318492776724907e-02     9.9999925526807976e-01    (1):H2+2#<->2H#         1.353    0.350    1.966   1.27e+04   2.87e+06   4.42e-03 
2    :    3.4771884703046901e-02     1.4999053777471932e-02     1.9772830925574969e-02     4.3135578947084319e-01    (2):N2+2#<->2N#         2.228    0.402    1.966   1.66e-02   8.39e+00   1.98e-03 
3    :    2.7703534342507673e+01     2.7663988680656523e+01     3.9545661851149938e-02     9.9857254091256975e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.966   3.93e+03   1.10e+03   3.58e+00 
4    :    3.5943432368923127e+00     3.5547975750411624e+00     3.9545661851149938e-02     9.8899780592870112e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.966   3.12e+02   2.73e+01   1.14e+01 
5    :    4.3308590582024006e-02     3.7629287308740644e-03     3.9545661851149938e-02     8.6886427849627010e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.966   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.9318492776724907e-02	   -1.9772830925574969e-02	    3.9545661851149938e-02	
Eapp : 	                     1.966	                     1.966	                     1.966	

Elapsed time: 00:00:01.882. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.03e-07	4.03e-07	4.03e-07	4.03e-07	4.03e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.55e-02	5.55e-02	5.55e-02	5.55e-02	5.55e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.31e-04	2.31e-04	2.31e-04	2.31e-04	2.31e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.17e-03	3.17e-03	3.17e-03	3.17e-03	3.17e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.57e-01	8.57e-01	8.57e-01	8.57e-01	8.57e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.06	   0.06	   0.06	   0.06	   0.06		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.86	   0.86	   0.86	   0.86	   0.86		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.03e-07	 4.03e-07	 4.03e-07		(1):H2+2#<->2H#     
   5.55e-02	 5.55e-02	 5.55e-02		(2):N2+2#<->2N#     
   2.31e-04	 2.31e-04	 2.31e-04		(3):N#+H#<->NH#+#   
   3.17e-03	 3.17e-03	 3.17e-03		(4):NH#+H#<->NH2#+# 
   8.57e-01	 8.57e-01	 8.57e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		(2):N2+2#<->2N#     
   0.86	   0.86	   0.86		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.05e-01	-3.05e-01	-3.05e-01	-3.05e-01	-3.05e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.75e-02	-7.75e-02	-7.75e-02	-7.75e-02	-7.75e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e-01	-1.27e-01	-1.27e-01	-1.27e-01	-1.27e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.54e-01	-6.54e-01	-6.54e-01	-6.54e-01	-6.54e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.69e-01	-6.69e-01	-6.69e-01	-6.69e-01	-6.69e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		Q_NH2
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.05e-01	-3.05e-01	-3.05e-01		Q_H  
  -7.75e-02	-7.75e-02	-7.75e-02		Q_N  
  -1.27e-01	-1.27e-01	-1.27e-01		Q_NH 
  -6.54e-01	-6.54e-01	-6.54e-01		Q_NH2
  -6.69e-01	-6.69e-01	-6.69e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.31	  -0.31	  -0.31		Q_H  
  -0.08	  -0.08	  -0.08		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -0.65	  -0.65	  -0.65		Q_NH2
  -0.67	  -0.67	  -0.67		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.44e-01	-5.44e-01	-5.44e-01	-5.44e-01	-5.44e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.80e-02	-9.80e-02	-9.80e-02	-9.80e-02	-9.80e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.54	  -0.54	  -0.54	  -0.54	  -0.54		P_H2 
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.44e-01	-5.44e-01	-5.44e-01		P_H2 
  -9.80e-02	-9.80e-02	-9.80e-02		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.54	  -0.54	  -0.54		P_H2
  -0.10	  -0.10	  -0.10		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e-01	-1.15e-01	-1.15e-01	-1.15e-01	-1.15e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e-01	-1.15e-01	-1.15e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		E1

    
Progress : [=============================>>                                                                     ]
Ratio    :    93/  315; Percent :  29.52%; Used Time :      00:02:51; Left Time :      00:06:57

D:\CATKINAS\Examples/result_map/par1/data204.mat

Run the sample 205 now @ T/K: 750 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.360. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6621300151e-01
Q_N      =   3.3243718199e-02
Q_NH     =   6.8351410220e-02
Q_NH2    =   4.4313124094e-01
Q_v      =   2.8906062913e-01
P_H2     =   7.4763315564e+01
P_N2     =   2.4921105188e+01
P_NH3    =   1.5778962392e-01
Elapsed time: 00:00:00.104. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9199725330478846e+04     7.9199649419591471e+04     7.5910887382788964e-02     9.9999904152587571e-01    (1):H2+2#<->2H#         1.353    0.350    1.984   1.27e+04   2.87e+06   4.42e-03 
2    :    3.4574966462530075e-02     9.2713373349337536e-03     2.5303629127596323e-02     2.6815173761575095e-01    (2):N2+2#<->2N#         2.228    0.402    1.984   1.66e-02   8.39e+00   1.98e-03 
3    :    2.1719066798008331e+01     2.1668459539753137e+01     5.0607258255192647e-02     9.9766991562179674e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.984   3.93e+03   1.10e+03   3.58e+00 
4    :    3.5456571344331600e+00     3.4950498761779674e+00     5.0607258255192647e-02     9.8572697349562444e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.984   3.12e+02   2.73e+01   1.14e+01 
5    :    5.3626135794230992e-02     3.0188775390383466e-03     5.0607258255192647e-02     5.6294892300688806e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.075    1.984   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.5910887382788964e-02	   -2.5303629127596323e-02	    5.0607258255192647e-02	
Eapp : 	                     1.984	                     1.984	                     1.984	

Elapsed time: 00:00:01.704. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.45e-07	4.45e-07	4.45e-07	4.45e-07	4.45e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.57e-02	-1.57e-02	-1.57e-02	-1.57e-02	-1.57e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.19e-04	1.19e-04	1.19e-04	1.19e-04	1.19e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.56e-03	2.56e-03	2.56e-03	2.56e-03	2.56e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.55e-01	9.55e-01	9.55e-01	9.55e-01	9.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.95	   0.95	   0.95	   0.95	   0.95		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.45e-07	 4.45e-07	 4.45e-07		(1):H2+2#<->2H#     
  -1.57e-02	-1.57e-02	-1.57e-02		(2):N2+2#<->2N#     
   1.19e-04	 1.19e-04	 1.19e-04		(3):N#+H#<->NH#+#   
   2.56e-03	 2.56e-03	 2.56e-03		(4):NH#+H#<->NH2#+# 
   9.55e-01	 9.55e-01	 9.55e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   0.95	   0.95	   0.95		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.13e-01	-3.13e-01	-3.13e-01	-3.13e-01	-3.13e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.26e-02	-6.26e-02	-6.26e-02	-6.26e-02	-6.26e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-01	-1.29e-01	-1.29e-01	-1.29e-01	-1.29e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.35e-01	-8.35e-01	-8.35e-01	-8.35e-01	-8.35e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.44e-01	-5.44e-01	-5.44e-01	-5.44e-01	-5.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -0.83	  -0.83	  -0.83	  -0.83	  -0.83		Q_NH2
  -0.54	  -0.54	  -0.54	  -0.54	  -0.54		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.13e-01	-3.13e-01	-3.13e-01		Q_H  
  -6.26e-02	-6.26e-02	-6.26e-02		Q_N  
  -1.29e-01	-1.29e-01	-1.29e-01		Q_NH 
  -8.35e-01	-8.35e-01	-8.35e-01		Q_NH2
  -5.44e-01	-5.44e-01	-5.44e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.31	  -0.31	  -0.31		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -0.83	  -0.83	  -0.83		Q_NH2
  -0.54	  -0.54	  -0.54		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.66e-01	-4.66e-01	-4.66e-01	-4.66e-01	-4.66e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.16e-02	2.16e-02	2.16e-02	2.16e-02	2.16e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_H2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.66e-01	-4.66e-01	-4.66e-01		P_H2 
   2.16e-02	 2.16e-02	 2.16e-02		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		P_H2
   0.02	   0.02	   0.02		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.85e-01	-2.85e-01	-2.85e-01	-2.85e-01	-2.85e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.85e-01	-2.85e-01	-2.85e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		E1

    
Progress : [========================================================>>                                          ]
Ratio    :   178/  315; Percent :  56.50%; Used Time :      00:05:11; Left Time :      00:04:04

D:\CATKINAS\Examples/result_map/par1/data205.mat

Run the sample 206 now @ T/K: 750 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.162. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.598
Elapsed time: 00:00:00.358. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6764433355e-01
Q_N      =   2.4412479637e-02
Q_NH     =   6.3124910931e-02
Q_NH2    =   5.1332269159e-01
Q_v      =   2.3149558430e-01
P_H2     =   1.1858475538e+02
P_N2     =   3.9528251792e+01
P_NH3    =   1.8815604156e-01
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0569657993140863e+04     8.0569567473297255e+04     9.0519843615288254e-02     9.9999887650207453e-01    (1):H2+2#<->2H#         1.353    0.350    2.001   1.27e+04   2.87e+06   4.42e-03 
2    :    3.5173016211690451e-02     4.9997350065943656e-03     3.0173281205096086e-02     1.4214689398552646e-01    (2):N2+2#<->2N#         2.228    0.402    2.001   1.66e-02   8.39e+00   1.98e-03 
3    :    1.6086714319677320e+01     1.6026367757267128e+01     6.0346562410192171e-02     9.9624867072225087e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.001   3.93e+03   1.10e+03   3.58e+00 
4    :    3.3027364729015778e+00     3.2423899104913856e+00     6.0346562410192171e-02     9.8172831441281316e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.001   3.12e+02   2.73e+01   1.14e+01 
5    :    6.2655396672480559e-02     2.3088342622883872e-03     6.0346562410192171e-02     3.6849726997299041e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.075    2.001   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.0519843615288254e-02	   -3.0173281205096086e-02	    6.0346562410192171e-02	
Eapp : 	                     2.001	                     2.001	                     2.001	

Elapsed time: 00:00:02.431. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.22e-07	5.22e-07	5.22e-07	5.22e-07	5.22e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.33e-05	3.33e-05	3.33e-05	3.33e-05	3.33e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.37e-03	2.37e-03	2.37e-03	2.37e-03	2.37e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e+00	1.07e+00	1.07e+00	1.07e+00	1.07e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.07	   1.07	   1.07	   1.07	   1.07		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.22e-07	 5.22e-07	 5.22e-07		(1):H2+2#<->2H#     
  -1.14e-01	-1.14e-01	-1.14e-01		(2):N2+2#<->2N#     
   3.33e-05	 3.33e-05	 3.33e-05		(3):N#+H#<->NH#+#   
   2.37e-03	 2.37e-03	 2.37e-03		(4):NH#+H#<->NH2#+# 
   1.07e+00	 1.07e+00	 1.07e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		(2):N2+2#<->2N#     
   1.07	   1.07	   1.07		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.21e-01	-3.21e-01	-3.21e-01	-3.21e-01	-3.21e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.68e-02	-4.68e-02	-4.68e-02	-4.68e-02	-4.68e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e-01	-1.21e-01	-1.21e-01	-1.21e-01	-1.21e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.84e-01	-9.84e-01	-9.84e-01	-9.84e-01	-9.84e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.44e-01	-4.44e-01	-4.44e-01	-4.44e-01	-4.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_NH 
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		Q_NH2
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.21e-01	-3.21e-01	-3.21e-01		Q_H  
  -4.68e-02	-4.68e-02	-4.68e-02		Q_N  
  -1.21e-01	-1.21e-01	-1.21e-01		Q_NH 
  -9.84e-01	-9.84e-01	-9.84e-01		Q_NH2
  -4.44e-01	-4.44e-01	-4.44e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.32	  -0.32	  -0.32		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.12	  -0.12	  -0.12		Q_NH 
  -0.98	  -0.98	  -0.98		Q_NH2
  -0.44	  -0.44	  -0.44		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.65e-01	-4.65e-01	-4.65e-01	-4.65e-01	-4.65e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.34e-01	1.34e-01	1.34e-01	1.34e-01	1.34e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_H2 
   0.13	   0.13	   0.13	   0.13	   0.13		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.65e-01	-4.65e-01	-4.65e-01		P_H2 
   1.34e-01	 1.34e-01	 1.34e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		P_H2
   0.13	   0.13	   0.13		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.53e-01	-4.53e-01	-4.53e-01	-4.53e-01	-4.53e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.53e-01	-4.53e-01	-4.53e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.45	  -0.45	  -0.45		E1

    
Progress : [======>>                                                                                            ]
Ratio    :    19/  315; Percent :   6.03%; Used Time :      00:00:47; Left Time :      00:12:39

D:\CATKINAS\Examples/result_map/par1/data206.mat

Run the sample 207 now @ T/K: 750 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.175. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.659
Elapsed time: 00:00:00.238. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7209954196e-01
Q_N      =   1.7111016271e-02
Q_NH     =   5.5594857799e-02
Q_NH2    =   5.6648635056e-01
Q_v      =   1.8870823341e-01
P_H2     =   1.8806773823e+02
P_N2     =   6.2689246077e+01
P_NH3    =   2.1582942012e-01
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.4908903968258921e+04     8.4908800135051148e+04     1.0383320777366752e-01     9.9999877712226959e-01    (1):H2+2#<->2H#         1.353    0.350    2.017   1.27e+04   2.87e+06   4.42e-03 
2    :    3.7067331923472842e-02     2.4562626655836688e-03     3.4611069257889170e-02     6.6264889813346495e-02    (2):N2+2#<->2N#         2.228    0.402    2.017   1.66e-02   8.39e+00   1.98e-03 
3    :    1.1575029202808674e+01     1.1505807064292895e+01     6.9222138515778339e-02     9.9401970074520574e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.017   3.93e+03   1.10e+03   3.58e+00 
4    :    2.9860605071784043e+00     2.9168383686626260e+00     6.9222138515778339e-02     9.7681823983493632e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.017   3.12e+02   2.73e+01   1.14e+01 
5    :    7.0982012251262619e-02     1.7598737354842765e-03     6.9222138515778339e-02     2.4793235351720701e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.075    2.017   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0383320777366752e-01	   -3.4611069257889170e-02	    6.9222138515778339e-02	
Eapp : 	                     2.017	                     2.017	                     2.017	

Elapsed time: 00:00:02.408. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.04e-07	6.04e-07	6.04e-07	6.04e-07	6.04e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.10e-01	-2.10e-01	-2.10e-01	-2.10e-01	-2.10e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.00e-05	2.00e-05	2.00e-05	2.00e-05	2.00e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.58e-03	2.58e-03	2.58e-03	2.58e-03	2.58e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e+00	1.18e+00	1.18e+00	1.18e+00	1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.18	   1.18	   1.18	   1.18	   1.18		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.04e-07	 6.04e-07	 6.04e-07		(1):H2+2#<->2H#     
  -2.10e-01	-2.10e-01	-2.10e-01		(2):N2+2#<->2N#     
   2.00e-05	 2.00e-05	 2.00e-05		(3):N#+H#<->NH#+#   
   2.58e-03	 2.58e-03	 2.58e-03		(4):NH#+H#<->NH2#+# 
   1.18e+00	 1.18e+00	 1.18e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		(2):N2+2#<->2N#     
   1.18	   1.18	   1.18		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.34e-01	-3.34e-01	-3.34e-01	-3.34e-01	-3.34e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.32e-02	-3.32e-02	-3.32e-02	-3.32e-02	-3.32e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.08e-01	-1.08e-01	-1.08e-01	-1.08e-01	-1.08e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.66e-01	-3.66e-01	-3.66e-01	-3.66e-01	-3.66e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -1.10	  -1.10	  -1.10	  -1.10	  -1.10		Q_NH2
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.34e-01	-3.34e-01	-3.34e-01		Q_H  
  -3.32e-02	-3.32e-02	-3.32e-02		Q_N  
  -1.08e-01	-1.08e-01	-1.08e-01		Q_NH 
  -1.10e+00	-1.10e+00	-1.10e+00		Q_NH2
  -3.66e-01	-3.66e-01	-3.66e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.33	  -0.33	  -0.33		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -1.10	  -1.10	  -1.10		Q_NH2
  -0.37	  -0.37	  -0.37		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-01	2.25e-01	2.25e-01	2.25e-01	2.25e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_H2 
   0.23	   0.23	   0.23	   0.23	   0.23		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.95e-01	-4.95e-01	-4.95e-01		P_H2 
   2.25e-01	 2.25e-01	 2.25e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.49	  -0.49	  -0.49		P_H2
   0.23	   0.23	   0.23		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.95e-01	-5.95e-01	-5.95e-01	-5.95e-01	-5.95e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.95e-01	-5.95e-01	-5.95e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.59	  -0.59	  -0.59		E1

    
Progress : [===========================================================================>>                       ]
Ratio    :   238/  315; Percent :  75.55%; Used Time :      00:06:49; Left Time :      00:02:15

D:\CATKINAS\Examples/result_map/par1/data207.mat

Run the sample 208 now @ T/K: 750 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.211. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.760
Elapsed time: 00:00:00.257. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7858453152e-01
Q_N      =   1.1669306179e-02
Q_NH     =   4.7575970770e-02
Q_NH2    =   6.0666481443e-01
Q_v      =   1.5550537710e-01
P_H2     =   2.9821772186e+02
P_N2     =   9.9405907286e+01
P_NH3    =   2.4177070321e-01
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.1428481129949505e+04     9.1428364816670044e+04     1.1631327946996889e-01     9.9999872782224930e-01    (1):H2+2#<->2H#         1.353    0.350    2.029   1.27e+04   2.87e+06   4.42e-03 
2    :    3.9913480199552549e-02     1.1423870428962535e-03     3.8771093156656299e-02     2.8621584416711931e-02    (2):N2+2#<->2N#         2.228    0.402    2.029   1.66e-02   8.39e+00   1.98e-03 
3    :    8.1913493894068470e+00     8.1138072030935344e+00     7.7542186313312597e-02     9.9053364926496834e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.029   3.93e+03   1.10e+03   3.58e+00 
4    :    2.6516473344299478e+00     2.5741051481166353e+00     7.7542186313312597e-02     9.7075697612330392e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.029   3.12e+02   2.73e+01   1.14e+01 
5    :    7.8880887545734857e-02     1.3387012324222692e-03     7.7542186313312597e-02     1.6971173551338339e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.075    2.029   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1631327946996889e-01	   -3.8771093156656299e-02	    7.7542186313312597e-02	
Eapp : 	                     2.029	                     2.029	                     2.029	

Elapsed time: 00:00:02.740. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.132. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.60e-07	6.60e-07	6.60e-07	6.60e-07	6.60e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.86e-01	-2.86e-01	-2.86e-01	-2.86e-01	-2.86e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.66e-05	5.66e-05	5.66e-05	5.66e-05	5.66e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.89e-03	2.89e-03	2.89e-03	2.89e-03	2.89e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.26e+00	1.26e+00	1.26e+00	1.26e+00	1.26e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.26	   1.26	   1.26	   1.26	   1.26		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.60e-07	 6.60e-07	 6.60e-07		(1):H2+2#<->2H#     
  -2.86e-01	-2.86e-01	-2.86e-01		(2):N2+2#<->2N#     
   5.66e-05	 5.66e-05	 5.66e-05		(3):N#+H#<->NH#+#   
   2.89e-03	 2.89e-03	 2.89e-03		(4):NH#+H#<->NH2#+# 
   1.26e+00	 1.26e+00	 1.26e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.29	  -0.29	  -0.29		(2):N2+2#<->2N#     
   1.26	   1.26	   1.26		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.150. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.49e-01	-3.49e-01	-3.49e-01	-3.49e-01	-3.49e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.28e-02	-2.28e-02	-2.28e-02	-2.28e-02	-2.28e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.31e-02	-9.31e-02	-9.31e-02	-9.31e-02	-9.31e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.04e-01	-3.04e-01	-3.04e-01	-3.04e-01	-3.04e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.35	  -0.35	  -0.35	  -0.35	  -0.35		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_NH2
  -0.30	  -0.30	  -0.30	  -0.30	  -0.30		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.49e-01	-3.49e-01	-3.49e-01		Q_H  
  -2.28e-02	-2.28e-02	-2.28e-02		Q_N  
  -9.31e-02	-9.31e-02	-9.31e-02		Q_NH 
  -1.19e+00	-1.19e+00	-1.19e+00		Q_NH2
  -3.04e-01	-3.04e-01	-3.04e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.35	  -0.35	  -0.35		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -1.19	  -1.19	  -1.19		Q_NH2
  -0.30	  -0.30	  -0.30		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.20e-01	-5.20e-01	-5.20e-01	-5.20e-01	-5.20e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.95e-01	2.95e-01	2.95e-01	2.95e-01	2.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.52	  -0.52	  -0.52	  -0.52	  -0.52		P_H2 
   0.29	   0.29	   0.29	   0.29	   0.29		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.20e-01	-5.20e-01	-5.20e-01		P_H2 
   2.95e-01	 2.95e-01	 2.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.52	  -0.52	  -0.52		P_H2
   0.29	   0.29	   0.29		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.03e-01	-7.03e-01	-7.03e-01	-7.03e-01	-7.03e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.03e-01	-7.03e-01	-7.03e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		E1

    
Progress : [===============================================================================================>>   ]
Ratio    :   302/  315; Percent :  95.87%; Used Time :      00:08:35; Left Time :      00:00:22

D:\CATKINAS\Examples/result_map/par1/data208.mat

Run the sample 209 now @ T/K: 750 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.165. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.574
Elapsed time: 00:00:00.238. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.8566114480e-01
Q_N      =   7.8440820760e-03
Q_NH     =   4.0047955086e-02
Q_NH2    =   6.3805370839e-01
Q_v      =   1.2839310965e-01
P_H2     =   4.7281932056e+02
P_N2     =   1.5760644019e+02
P_NH3    =   2.6579186351e-01
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.8817960181047616e+04     9.8817832311446837e+04     1.2786960078467011e-01     9.9999870600849738e-01    (1):H2+2#<->2H#         1.353    0.350    2.037   1.27e+04   2.87e+06   4.42e-03 
2    :    4.3139387730180861e-02     5.1618746862416398e-04     4.2623200261556700e-02     1.1965572433542737e-02    (2):N2+2#<->2N#         2.228    0.402    2.037   1.66e-02   8.39e+00   1.98e-03 
3    :    5.7243967947399623e+00     5.6391503942168484e+00     8.5246400523113400e-02     9.8510822998827674e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.037   3.93e+03   1.10e+03   3.58e+00 
4    :    2.3205217036094981e+00     2.2352753030863846e+00     8.5246400523113400e-02     9.6326412272269835e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.037   3.12e+02   2.73e+01   1.14e+01 
5    :    8.6249662343001438e-02     1.0032618198880432e-03     8.5246400523113400e-02     1.1632066638107261e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.075    2.037   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2786960078467011e-01	   -4.2623200261556700e-02	    8.5246400523113400e-02	
Eapp : 	                     2.037	                     2.037	                     2.037	

Elapsed time: 00:00:02.204. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.134. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.90e-07	6.90e-07	6.90e-07	6.90e-07	6.90e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.42e-01	-3.42e-01	-3.42e-01	-3.42e-01	-3.42e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e-04	1.07e-04	1.07e-04	1.07e-04	1.07e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.15e-03	3.15e-03	3.15e-03	3.15e-03	3.15e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.32e+00	1.32e+00	1.32e+00	1.32e+00	1.32e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.32	   1.32	   1.32	   1.32	   1.32		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.90e-07	 6.90e-07	 6.90e-07		(1):H2+2#<->2H#     
  -3.42e-01	-3.42e-01	-3.42e-01		(2):N2+2#<->2N#     
   1.07e-04	 1.07e-04	 1.07e-04		(3):N#+H#<->NH#+#   
   3.15e-03	 3.15e-03	 3.15e-03		(4):NH#+H#<->NH2#+# 
   1.32e+00	 1.32e+00	 1.32e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.34	  -0.34	  -0.34		(2):N2+2#<->2N#     
   1.32	   1.32	   1.32		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.143. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.65e-01	-3.65e-01	-3.65e-01	-3.65e-01	-3.65e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.54e-02	-1.54e-02	-1.54e-02	-1.54e-02	-1.54e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.88e-02	-7.88e-02	-7.88e-02	-7.88e-02	-7.88e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.53e-01	-2.53e-01	-2.53e-01	-2.53e-01	-2.53e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH 
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		Q_NH2
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.65e-01	-3.65e-01	-3.65e-01		Q_H  
  -1.54e-02	-1.54e-02	-1.54e-02		Q_N  
  -7.88e-02	-7.88e-02	-7.88e-02		Q_NH 
  -1.26e+00	-1.26e+00	-1.26e+00		Q_NH2
  -2.53e-01	-2.53e-01	-2.53e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.37	  -0.37	  -0.37		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.08	  -0.08	  -0.08		Q_NH 
  -1.26	  -1.26	  -1.26		Q_NH2
  -0.25	  -0.25	  -0.25		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.34e-01	-5.34e-01	-5.34e-01	-5.34e-01	-5.34e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.47e-01	3.47e-01	3.47e-01	3.47e-01	3.47e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.53	  -0.53	  -0.53	  -0.53	  -0.53		P_H2 
   0.35	   0.35	   0.35	   0.35	   0.35		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.34e-01	-5.34e-01	-5.34e-01		P_H2 
   3.47e-01	 3.47e-01	 3.47e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.53	  -0.53	  -0.53		P_H2
   0.35	   0.35	   0.35		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.83e-01	-7.83e-01	-7.83e-01	-7.83e-01	-7.83e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.78	  -0.78	  -0.78	  -0.78	  -0.78		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.83e-01	-7.83e-01	-7.83e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.78	  -0.78	  -0.78		E1

    
Progress : [==================>>                                                                                ]
Ratio    :    58/  315; Percent :  18.41%; Used Time :      00:01:54; Left Time :      00:08:36

D:\CATKINAS\Examples/result_map/par1/data209.mat

Run the sample 210 now @ T/K: 750 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.2254  -1.7023  -1.7973 
       G  -1.0883  -1.5626  -2.0727 
       H   0.1370   0.1397  -0.2754 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1367   0.1446   0.2001 
     TdS   1.2254   1.7023   1.7973 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.784    0.682   -1.102   -0.951   -0.154   -1.784    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.353    1.002    0.350    1.27e+04   2.87e+06   4.42e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.228    1.826    0.402    1.66e-02   8.39e+00   1.98e-03    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    3.93e+03   1.10e+03   3.58e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    3.12e+02   2.73e+01   1.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.059   -0.075    7.28e-01   2.29e-01   3.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.824 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.195. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.617
Elapsed time: 00:00:03.163. Time's up, return with the residue |dy/dt| ~= 10^-0001, |dlog(y)/dt| ~= 10^00004.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.579

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0669e+00; Elapsed time: 00:00:00.696;
  try time: 02, ydiff: 2.2272e+00, norm(slop): 8.6197e+00; Elapsed time: 00:00:00.597;
  try time: 03, ydiff: 2.2708e+00, norm(slop): 6.2697e+00; Elapsed time: 00:00:00.806;
  try time: 04, ydiff: 1.9934e+00, norm(slop): 5.0992e+00; Elapsed time: 00:00:00.414;
  try time: 05, ydiff: 1.9826e+00, norm(slop): 3.7996e+00; Elapsed time: 00:00:00.513;
  try time: 06, ydiff: 1.9863e+00, norm(slop): 2.1685e+00; Elapsed time: 00:00:00.501;
  try time: 07, ydiff: 1.7764e+00, norm(slop): 1.0201e+00; Elapsed time: 00:00:00.581;
  try time: 08, ydiff: 4.7593e+00, norm(slop): 7.8408e-01; Elapsed time: 00:00:00.606;
  try time: 09, ydiff: 8.6940e-02, norm(slop): 2.8445e-04; Elapsed time: 00:00:00.725;
  try time: 10, ydiff: 1.5066e-11, norm(slop): 6.8403e-12; Elapsed time: 00:00:28.608;
Elapsed time: 00:00:00.159. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9238111338e-01
Q_N      =   5.2383729329e-03
Q_NH     =   3.3387457782e-02
Q_NH2    =   6.6332956432e-01
Q_v      =   1.0566349158e-01
P_H2     =   7.4956889819e+02
P_N2     =   2.4985629940e+02
P_NH3    =   2.8740120770e-01
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0610081221690959e+05     1.0610067395128623e+05     1.3826562336808054e-01     9.9999869684670195e-01    (1):H2+2#<->2H#         1.353    0.350    2.042   1.27e+04   2.87e+06   4.42e-03 
2    :    4.6318746797914818e-02     2.3020567522130347e-04     4.6088541122693519e-02     4.9700324627881959e-03    (2):N2+2#<->2N#         2.228    0.402    2.042   1.66e-02   8.39e+00   1.98e-03 
3    :    3.9611877213736242e+00     3.8690106391282373e+00     9.2177082245387038e-02     9.7672993841013356e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.042   3.93e+03   1.10e+03   3.58e+00 
4    :    2.0046107324509879e+00     1.9124336502056010e+00     9.2177082245387038e-02     9.5401746545939903e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.042   3.12e+02   2.73e+01   1.14e+01 
5    :    9.2911812074275901e-02     7.3472982888887414e-04     9.2177082245387038e-02     7.9078193879322228e-03    (5):NH2#+H#<->NH3+2#    1.984   -0.075    2.042   7.28e-01   2.29e-01   3.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3826562336808054e-01	   -4.6088541122693519e-02	    9.2177082245387038e-02	
Eapp : 	                     2.042	                     2.042	                     2.042	

Elapsed time: 00:00:39.719. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.03e-07	7.03e-07	7.03e-07	7.03e-07	7.03e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.85e-01	-3.85e-01	-3.85e-01	-3.85e-01	-3.85e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.52e-04	1.52e-04	1.52e-04	1.52e-04	1.52e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.33e-03	3.33e-03	3.33e-03	3.33e-03	3.33e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.37e+00	1.37e+00	1.37e+00	1.37e+00	1.37e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.37	   1.37	   1.37	   1.37	   1.37		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.03e-07	 7.03e-07	 7.03e-07		(1):H2+2#<->2H#     
  -3.85e-01	-3.85e-01	-3.85e-01		(2):N2+2#<->2N#     
   1.52e-04	 1.52e-04	 1.52e-04		(3):N#+H#<->NH#+#   
   3.33e-03	 3.33e-03	 3.33e-03		(4):NH#+H#<->NH2#+# 
   1.37e+00	 1.37e+00	 1.37e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		(2):N2+2#<->2N#     
   1.37	   1.37	   1.37		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.125. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.81e-01	-3.81e-01	-3.81e-01	-3.81e-01	-3.81e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.04e-02	-1.04e-02	-1.04e-02	-1.04e-02	-1.04e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.60e-02	-6.60e-02	-6.60e-02	-6.60e-02	-6.60e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH 
  -1.31	  -1.31	  -1.31	  -1.31	  -1.31		Q_NH2
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.81e-01	-3.81e-01	-3.81e-01		Q_H  
  -1.04e-02	-1.04e-02	-1.04e-02		Q_N  
  -6.60e-02	-6.60e-02	-6.60e-02		Q_NH 
  -1.31e+00	-1.31e+00	-1.31e+00		Q_NH2
  -2.09e-01	-2.09e-01	-2.09e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07		Q_NH 
  -1.31	  -1.31	  -1.31		Q_NH2
  -0.21	  -0.21	  -0.21		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.40e-01	-5.40e-01	-5.40e-01	-5.40e-01	-5.40e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.87e-01	3.87e-01	3.87e-01	3.87e-01	3.87e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.54	  -0.54	  -0.54	  -0.54	  -0.54		P_H2 
   0.39	   0.39	   0.39	   0.39	   0.39		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.40e-01	-5.40e-01	-5.40e-01		P_H2 
   3.87e-01	 3.87e-01	 3.87e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.54	  -0.54	  -0.54		P_H2
   0.39	   0.39	   0.39		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.45e-01	-8.45e-01	-8.45e-01	-8.45e-01	-8.45e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.85	  -0.85	  -0.85	  -0.85	  -0.85		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.45e-01	-8.45e-01	-8.45e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.85	  -0.85	  -0.85		E1

    
Progress : [=========>>                                                                                         ]
Ratio    :    30/  315; Percent :   9.52%; Used Time :      00:01:09; Left Time :      00:11:17

D:\CATKINAS\Examples/result_map/par1/data210.mat

Run the sample 211 now @ T/K: 800 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:02.518. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:02.825
Elapsed time: 00:00:00.265. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0488063393e-02
Q_N      =   3.2761839851e-03
Q_NH     =   1.1530951770e-04
Q_NH2    =   1.2043407263e-05
Q_v      =   9.8610839970e-01
P_H2     =   7.4998024275e-02
P_N2     =   2.4999341425e-02
P_NH3    =   1.3171502776e-06
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.8683656395400328e+02     8.8683656335994067e+02     5.9406262694184961e-07     9.9999999933013295e-01    (1):H2+2#<->2H#         1.450    0.448    1.752   1.22e+04   8.06e+06   1.51e-03 
2    :    5.6172917022063388e-04     5.6153114934498667e-04     1.9802087564728322e-07     9.9964747980673763e-01    (2):N2+2#<->2N#         2.359    0.533    1.752   2.31e-02   5.23e+01   4.42e-04 
3    :    5.7348596006286801e-01     5.7348556402111672e-01     3.9604175129456644e-07     9.9999930941334425e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.752   1.67e+04   5.04e+03   3.31e+00 
4    :    1.8775812773593407e-03     1.8771852356080463e-03     3.9604175129456644e-07     9.9978906811861079e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.752   1.55e+03   1.58e+02   9.82e+00 
5    :    6.6816605799076303e-07     2.7212430669619653e-07     3.9604175129456644e-07     4.0727047332290339e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.752   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.9406262694184961e-07	   -1.9802087564728322e-07	    3.9604175129456644e-07	
Eapp : 	                     1.752	                     1.752	                     1.752	

Elapsed time: 00:00:04.607. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-09	1.00e-09	1.00e-09	1.00e-09	1.00e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.76e-04	1.76e-04	1.76e-04	1.76e-04	1.76e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.90e-07	6.90e-07	6.90e-07	6.90e-07	6.90e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.11e-04	2.11e-04	2.11e-04	2.11e-04	2.11e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.92e-01	5.92e-01	5.92e-01	5.92e-01	5.92e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.59	   0.59	   0.59	   0.59	   0.59		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.00e-09	 1.00e-09	 1.00e-09		(1):H2+2#<->2H#     
   1.76e-04	 1.76e-04	 1.76e-04		(2):N2+2#<->2N#     
   6.90e-07	 6.90e-07	 6.90e-07		(3):N#+H#<->NH#+#   
   2.11e-04	 2.11e-04	 2.11e-04		(4):NH#+H#<->NH2#+# 
   5.92e-01	 5.92e-01	 5.92e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.59	   0.59	   0.59		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e-02	-1.24e-02	-1.24e-02	-1.24e-02	-1.24e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.88e-03	-3.88e-03	-3.88e-03	-3.88e-03	-3.88e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e-04	-1.37e-04	-1.37e-04	-1.37e-04	-1.37e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.43e-05	-1.43e-05	-1.43e-05	-1.43e-05	-1.43e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e-02	-1.24e-02	-1.24e-02		Q_H  
  -3.88e-03	-3.88e-03	-3.88e-03		Q_N  
  -1.37e-04	-1.37e-04	-1.37e-04		Q_NH 
  -1.43e-05	-1.43e-05	-1.43e-05		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.42e-01	3.42e-01	3.42e-01	3.42e-01	3.42e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.42e-01	 3.42e-01	 3.42e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [====================================================================================>>              ]
Ratio    :   266/  315; Percent :  84.44%; Used Time :      00:07:34; Left Time :      00:01:25

D:\CATKINAS\Examples/result_map/par1/data211.mat

Run the sample 212 now @ T/K: 800 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.116. Time's up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00003.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.404
Elapsed time: 00:00:00.208. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3155666147e-02
Q_N      =   4.1090430559e-03
Q_NH     =   1.8206819327e-04
Q_NH2    =   2.3938169375e-05
Q_v      =   9.8252928443e-01
P_H2     =   1.1886204896e-01
P_N2     =   3.9620682986e-02
P_NH3    =   3.2936537824e-06
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3953355878939362e+03     1.3953355864084288e+03     1.4855075017132212e-06     9.9999999893537617e-01    (1):H2+2#<->2H#         1.450    0.448    1.755   1.22e+04   8.06e+06   1.51e-03 
2    :    8.8381640295971599e-04     8.8332123379247828e-04     4.9516916723774045e-07     9.9943973752288429e-01    (2):N2+2#<->2N#         2.359    0.533    1.755   2.31e-02   5.23e+01   4.42e-04 
3    :    9.0222060041251795e-01     9.0221961007418350e-01     9.9033833447548089e-07     9.9999890233238520e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.755   1.67e+04   5.04e+03   3.31e+00 
4    :    3.7186492175160552e-03     3.7176588791815800e-03     9.9033833447548089e-07     9.9973368331441137e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.755   1.55e+03   1.58e+02   9.82e+00 
5    :    1.6658792283013151e-06     6.7554089382583418e-07     9.9033833447548089e-07     4.0551612766951800e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.755   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4855075017132212e-06	   -4.9516916723774045e-07	    9.9033833447548089e-07	
Eapp : 	                     1.755	                     1.755	                     1.755	

Elapsed time: 00:00:05.092. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.59e-09	1.59e-09	1.59e-09	1.59e-09	1.59e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.79e-04	2.79e-04	2.79e-04	2.79e-04	2.79e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.10e-06	1.10e-06	1.10e-06	1.10e-06	1.10e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.66e-04	2.66e-04	2.66e-04	2.66e-04	2.66e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.94e-01	5.94e-01	5.94e-01	5.94e-01	5.94e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.59	   0.59	   0.59	   0.59	   0.59		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.59e-09	 1.59e-09	 1.59e-09		(1):H2+2#<->2H#     
   2.79e-04	 2.79e-04	 2.79e-04		(2):N2+2#<->2N#     
   1.10e-06	 1.10e-06	 1.10e-06		(3):N#+H#<->NH#+#   
   2.66e-04	 2.66e-04	 2.66e-04		(4):NH#+H#<->NH2#+# 
   5.94e-01	 5.94e-01	 5.94e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.59	   0.59	   0.59		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.56e-02	-1.56e-02	-1.56e-02	-1.56e-02	-1.56e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.89e-03	-4.89e-03	-4.89e-03	-4.89e-03	-4.89e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.17e-04	-2.17e-04	-2.17e-04	-2.17e-04	-2.17e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.85e-05	-2.85e-05	-2.85e-05	-2.85e-05	-2.85e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.56e-02	-1.56e-02	-1.56e-02		Q_H  
  -4.89e-03	-4.89e-03	-4.89e-03		Q_N  
  -2.17e-04	-2.17e-04	-2.17e-04		Q_NH 
  -2.85e-05	-2.85e-05	-2.85e-05		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.42e-01	3.42e-01	3.42e-01	3.42e-01	3.42e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.42e-01	 3.42e-01	 3.42e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [============================================================>>                                      ]
Ratio    :   189/  315; Percent :  60.00%; Used Time :      00:05:27; Left Time :      00:03:42

D:\CATKINAS\Examples/result_map/par1/data212.mat

Run the sample 213 now @ T/K: 800 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.957. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:02.259
Elapsed time: 00:00:00.255. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6485978562e-02
Q_N      =   5.1483812800e-03
Q_NH     =   2.8718292484e-04
Q_NH2    =   4.7531310015e-05
Q_v      =   9.7803092592e-01
P_H2     =   1.8837914359e-01
P_N2     =   6.2793047864e-02
P_NH3    =   8.2258463569e-06
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1912021490942043e+03     2.1912021453841735e+03     3.7100306463472077e-06     9.9999999830685149e-01    (1):H2+2#<->2H#         1.450    0.448    1.759   1.22e+04   8.06e+06   1.51e-03 
2    :    1.3879244666102843e-03     1.3866877897281684e-03     1.2366768821157358e-06     9.9910897393059428e-01    (2):N2+2#<->2N#         2.359    0.533    1.759   2.31e-02   5.23e+01   4.42e-04 
3    :    1.4165915164729681e+00     1.4165890431192039e+00     2.4733537642314715e-06     9.9999825401060538e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.759   1.67e+04   5.04e+03   3.31e+00 
4    :    7.3504111398035579e-03     7.3479377860393262e-03     2.4733537642314715e-06     9.9966350810625570e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.759   1.55e+03   1.58e+02   9.82e+00 
5    :    4.1450927106801195e-06     1.6717389464486476e-06     2.4733537642314715e-06     4.0330556229569875e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.759   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.7100306463472077e-06	   -1.2366768821157358e-06	    2.4733537642314715e-06	
Eapp : 	                     1.759	                     1.759	                     1.759	

Elapsed time: 00:00:04.047. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.52e-09	2.52e-09	2.52e-09	2.52e-09	2.52e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.43e-04	4.43e-04	4.43e-04	4.43e-04	4.43e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.74e-06	1.74e-06	1.74e-06	1.74e-06	1.74e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.36e-04	3.36e-04	3.36e-04	3.36e-04	3.36e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.96e-01	5.96e-01	5.96e-01	5.96e-01	5.96e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.52e-09	 2.52e-09	 2.52e-09		(1):H2+2#<->2H#     
   4.43e-04	 4.43e-04	 4.43e-04		(2):N2+2#<->2N#     
   1.74e-06	 1.74e-06	 1.74e-06		(3):N#+H#<->NH#+#   
   3.36e-04	 3.36e-04	 3.36e-04		(4):NH#+H#<->NH2#+# 
   5.96e-01	 5.96e-01	 5.96e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e-02	-1.97e-02	-1.97e-02	-1.97e-02	-1.97e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.15e-03	-6.15e-03	-6.15e-03	-6.15e-03	-6.15e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.43e-04	-3.43e-04	-3.43e-04	-3.43e-04	-3.43e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.67e-05	-5.67e-05	-5.67e-05	-5.67e-05	-5.67e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.97e-02	-1.97e-02	-1.97e-02		Q_H  
  -6.15e-03	-6.15e-03	-6.15e-03		Q_N  
  -3.43e-04	-3.43e-04	-3.43e-04		Q_NH 
  -5.67e-05	-5.67e-05	-5.67e-05		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.97e-01	-4.97e-01	-4.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.41e-01	3.41e-01	3.41e-01	3.41e-01	3.41e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.41e-01	 3.41e-01	 3.41e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [====================================================================>>                              ]
Ratio    :   217/  315; Percent :  68.88%; Used Time :      00:06:13; Left Time :      00:02:52

D:\CATKINAS\Examples/result_map/par1/data213.mat

Run the sample 214 now @ T/K: 800 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.514. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.840
Elapsed time: 00:00:00.208. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.0634248506e-02
Q_N      =   6.4421378994e-03
Q_NH     =   4.5238617662e-04
Q_NH2    =   9.4250497015e-05
Q_v      =   9.7237697692e-01
P_H2     =   2.9854961173e-01
P_N2     =   9.9516537243e-02
P_NH3    =   2.0510788006e-05
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4326561112537229e+03     3.4326561020029239e+03     9.2507991008366773e-06     9.9999999730506095e-01    (1):H2+2#<->2H#         1.450    0.448    1.763   1.22e+04   8.06e+06   1.51e-03 
2    :    2.1742710521883164e-03     2.1711874524880377e-03     3.0835997002788921e-06     9.9858177769640299e-01    (2):N2+2#<->2N#         2.359    0.533    1.763   2.31e-02   5.23e+01   4.42e-04 
3    :    2.2185942188284726e+00     2.2185880516290721e+00     6.1671994005577843e-06     9.9999722022199999e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.763   1.67e+04   5.04e+03   3.31e+00 
4    :    1.4492265078952514e-02     1.4486097879551955e-02     6.1671994005577843e-06     9.9957444889622438e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.763   1.55e+03   1.58e+02   9.82e+00 
5    :    1.0287551904603941e-05     4.1203525040461566e-06     6.1671994005577843e-06     4.0051827123245853e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.763   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.2507991008366773e-06	   -3.0835997002788921e-06	    6.1671994005577843e-06	
Eapp : 	                     1.763	                     1.763	                     1.763	

Elapsed time: 00:00:03.601. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.00e-09	4.00e-09	4.00e-09	4.00e-09	4.00e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.04e-04	7.04e-04	7.04e-04	7.04e-04	7.04e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.78e-06	2.78e-06	2.78e-06	2.78e-06	2.78e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.25e-04	4.25e-04	4.25e-04	4.25e-04	4.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.99e-01	5.99e-01	5.99e-01	5.99e-01	5.99e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.00e-09	 4.00e-09	 4.00e-09		(1):H2+2#<->2H#     
   7.04e-04	 7.04e-04	 7.04e-04		(2):N2+2#<->2N#     
   2.78e-06	 2.78e-06	 2.78e-06		(3):N#+H#<->NH#+#   
   4.25e-04	 4.25e-04	 4.25e-04		(4):NH#+H#<->NH2#+# 
   5.99e-01	 5.99e-01	 5.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.48e-02	-2.48e-02	-2.48e-02	-2.48e-02	-2.48e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.73e-03	-7.73e-03	-7.73e-03	-7.73e-03	-7.73e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.43e-04	-5.43e-04	-5.43e-04	-5.43e-04	-5.43e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e-04	-1.13e-04	-1.13e-04	-1.13e-04	-1.13e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.48e-02	-2.48e-02	-2.48e-02		Q_H  
  -7.73e-03	-7.73e-03	-7.73e-03		Q_N  
  -5.43e-04	-5.43e-04	-5.43e-04		Q_NH 
  -1.13e-04	-1.13e-04	-1.13e-04		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.41e-01	3.41e-01	3.41e-01	3.41e-01	3.41e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.41e-01	 3.41e-01	 3.41e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [============================================================================================>>      ]
Ratio    :   292/  315; Percent :  92.69%; Used Time :      00:08:19; Left Time :      00:00:40

D:\CATKINAS\Examples/result_map/par1/data214.mat

Run the sample 215 now @ T/K: 800 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.952. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:02.225
Elapsed time: 00:00:00.246. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.5786319097e-02
Q_N      =   8.0472534347e-03
Q_NH     =   7.1139943534e-04
Q_NH2    =   1.8656315419e-04
Q_v      =   9.6526846488e-01
P_H2     =   4.7314145613e-01
P_N2     =   1.5771381871e-01
P_NH3    =   5.1034820833e-05
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.3608257380362265e+03     5.3608257150184436e+03     2.3017783351043361e-05     9.9999999570629894e-01    (1):H2+2#<->2H#         1.450    0.448    1.769   1.22e+04   8.06e+06   1.51e-03 
2    :    3.3955886754356837e-03     3.3879160809853360e-03     7.6725944503477875e-06     9.9774042288871656e-01    (2):N2+2#<->2N#         2.359    0.533    1.769   2.31e-02   5.23e+01   4.42e-04 
3    :    3.4633488204378340e+00     3.4633334752489331e+00     1.5345188900695575e-05     9.9999556926267141e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.769   1.67e+04   5.04e+03   3.31e+00 
4    :    2.8480076754371673e-02     2.8464731565470979e-02     1.5345188900695575e-05     9.9946119566203973e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.769   1.55e+03   1.58e+02   9.82e+00 
5    :    2.5448076522972804e-05     1.0102887622277231e-05     1.5345188900695575e-05     3.9700004883107870e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.769   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.3017783351043361e-05	   -7.6725944503477875e-06	    1.5345188900695575e-05	
Eapp : 	                     1.769	                     1.769	                     1.769	

Elapsed time: 00:00:03.895. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.36e-09	6.36e-09	6.36e-09	6.36e-09	6.36e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.12e-03	1.12e-03	1.12e-03	1.12e-03	1.12e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.42e-06	4.42e-06	4.42e-06	4.42e-06	4.42e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.38e-04	5.38e-04	5.38e-04	5.38e-04	5.38e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.02e-01	6.02e-01	6.02e-01	6.02e-01	6.02e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.36e-09	 6.36e-09	 6.36e-09		(1):H2+2#<->2H#     
   1.12e-03	 1.12e-03	 1.12e-03		(2):N2+2#<->2N#     
   4.42e-06	 4.42e-06	 4.42e-06		(3):N#+H#<->NH#+#   
   5.38e-04	 5.38e-04	 5.38e-04		(4):NH#+H#<->NH2#+# 
   6.02e-01	 6.02e-01	 6.02e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.11e-02	-3.11e-02	-3.11e-02	-3.11e-02	-3.11e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.71e-03	-9.71e-03	-9.71e-03	-9.71e-03	-9.71e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.59e-04	-8.59e-04	-8.59e-04	-8.59e-04	-8.59e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.25e-04	-2.25e-04	-2.25e-04	-2.25e-04	-2.25e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.11e-02	-3.11e-02	-3.11e-02		Q_H  
  -9.71e-03	-9.71e-03	-9.71e-03		Q_N  
  -8.59e-04	-8.59e-04	-8.59e-04		Q_NH 
  -2.25e-04	-2.25e-04	-2.25e-04		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.95e-01	-4.95e-01	-4.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.40e-01	3.40e-01	3.40e-01	3.40e-01	3.40e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.40e-01	 3.40e-01	 3.40e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [========================================>>                                                          ]
Ratio    :   127/  315; Percent :  40.31%; Used Time :      00:03:45; Left Time :      00:05:39

D:\CATKINAS\Examples/result_map/par1/data215.mat

Run the sample 216 now @ T/K: 800 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.164. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.464
Elapsed time: 00:00:00.216. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.2160794694e-02
Q_N      =   1.0029799097e-02
Q_NH     =   1.1161872370e-03
Q_NH2    =   3.6844001960e-04
Q_v      =   9.5632477895e-01
P_H2     =   7.4981005489e-01
P_N2     =   2.4993668496e-01
P_NH3    =   1.2663007140e-04
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.3388570546159808e+03     8.3388569975031405e+03     5.7112839852025488e-05     9.9999999315099908e-01    (1):H2+2#<->2H#         1.450    0.448    1.777   1.22e+04   8.06e+06   1.51e-03 
2    :    5.2818968502981838e-03     5.2628592370141756e-03     1.9037613284008495e-05     9.9639568628021702e-01    (2):N2+2#<->2N#         2.359    0.533    1.777   2.31e-02   5.23e+01   4.42e-04 
3    :    5.3836672432436998e+00     5.3836291680171318e+00     3.8075226568016990e-05     9.9999292764116954e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.777   1.67e+04   5.04e+03   3.31e+00 
4    :    5.5731676888756257e-02     5.5693601662188244e-02     3.8075226568016990e-05     9.9931681175421982e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.777   1.55e+03   1.58e+02   9.82e+00 
5    :    6.2680622671302231e-05     2.4605396103285238e-05     3.8075226568016990e-05     3.9255187735316804e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.777   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7112839852025488e-05	   -1.9037613284008495e-05	    3.8075226568016990e-05	
Eapp : 	                     1.777	                     1.777	                     1.777	

Elapsed time: 00:00:03.100. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.01e-08	1.01e-08	1.01e-08	1.01e-08	1.01e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.78e-03	1.78e-03	1.78e-03	1.78e-03	1.78e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.04e-06	7.04e-06	7.04e-06	7.04e-06	7.04e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.81e-04	6.81e-04	6.81e-04	6.81e-04	6.81e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.06e-01	6.06e-01	6.06e-01	6.06e-01	6.06e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e-08	 1.01e-08	 1.01e-08		(1):H2+2#<->2H#     
   1.78e-03	 1.78e-03	 1.78e-03		(2):N2+2#<->2N#     
   7.04e-06	 7.04e-06	 7.04e-06		(3):N#+H#<->NH#+#   
   6.81e-04	 6.81e-04	 6.81e-04		(4):NH#+H#<->NH2#+# 
   6.06e-01	 6.06e-01	 6.06e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.91e-02	-3.91e-02	-3.91e-02	-3.91e-02	-3.91e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.22e-02	-1.22e-02	-1.22e-02	-1.22e-02	-1.22e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.48e-04	-4.48e-04	-4.48e-04	-4.48e-04	-4.48e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.91e-02	-3.91e-02	-3.91e-02		Q_H  
  -1.22e-02	-1.22e-02	-1.22e-02		Q_N  
  -1.36e-03	-1.36e-03	-1.36e-03		Q_NH 
  -4.48e-04	-4.48e-04	-4.48e-04		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.94e-01	-4.94e-01	-4.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.39e-01	3.39e-01	3.39e-01	3.39e-01	3.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.39e-01	 3.39e-01	 3.39e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [=============>>                                                                                     ]
Ratio    :    41/  315; Percent :  13.01%; Used Time :      00:01:27; Left Time :      00:09:55

D:\CATKINAS\Examples/result_map/par1/data216.mat

Run the sample 217 now @ T/K: 800 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.136. Time's up, return with the residue |dy/dt| ~= 10^-0001, |dlog(y)/dt| ~= 10^00003.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.431
Elapsed time: 00:00:00.227. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.0008150505e-02
Q_N      =   1.2463620507e-02
Q_NH     =   1.7460489053e-03
Q_NH2    =   7.2539590463e-04
Q_v      =   9.4505678418e-01
P_H2     =   1.1882003568e+00
P_N2     =   3.9606678558e-01
P_NH3    =   3.1302508089e-04
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2904760185982568e+04     1.2904760044801636e+04     1.4118093054283265e-04     9.9999998905977883e-01    (1):H2+2#<->2H#         1.450    0.448    1.786   1.22e+04   8.06e+06   1.51e-03 
2    :    8.1739753702174123e-03     8.1269150600364673e-03     4.7060310180944216e-05     9.9424266552693408e-01    (2):N2+2#<->2N#         2.359    0.533    1.786   2.31e-02   5.23e+01   4.42e-04 
3    :    8.3224634353434546e+00     8.3223693147230922e+00     9.4120620361888433e-05     9.9998869077394059e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.786   1.67e+04   5.04e+03   3.31e+00 
4    :    1.0845339851299336e-01     1.0835927789263147e-01     9.4120620361888433e-05     9.9913215609974071e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.786   1.55e+03   1.58e+02   9.82e+00 
5    :    1.5351941555982659e-04     5.9398795197938153e-05     9.4120620361888433e-05     3.8691389607844368e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.786   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4118093054283265e-04	   -4.7060310180944216e-05	    9.4120620361888433e-05	
Eapp : 	                     1.786	                     1.786	                     1.786	

Elapsed time: 00:00:05.110. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.61e-08	1.61e-08	1.61e-08	1.61e-08	1.61e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.83e-03	2.83e-03	2.83e-03	2.83e-03	2.83e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.12e-05	1.12e-05	1.12e-05	1.12e-05	1.12e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.64e-04	8.64e-04	8.64e-04	8.64e-04	8.64e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.10e-01	6.10e-01	6.10e-01	6.10e-01	6.10e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.61e-08	 1.61e-08	 1.61e-08		(1):H2+2#<->2H#     
   2.83e-03	 2.83e-03	 2.83e-03		(2):N2+2#<->2N#     
   1.12e-05	 1.12e-05	 1.12e-05		(3):N#+H#<->NH#+#   
   8.64e-04	 8.64e-04	 8.64e-04		(4):NH#+H#<->NH2#+# 
   6.10e-01	 6.10e-01	 6.10e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.91e-02	-4.91e-02	-4.91e-02	-4.91e-02	-4.91e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.53e-02	-1.53e-02	-1.53e-02	-1.53e-02	-1.53e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.14e-03	-2.14e-03	-2.14e-03	-2.14e-03	-2.14e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.91e-04	-8.91e-04	-8.91e-04	-8.91e-04	-8.91e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.91e-02	-4.91e-02	-4.91e-02		Q_H  
  -1.53e-02	-1.53e-02	-1.53e-02		Q_N  
  -2.14e-03	-2.14e-03	-2.14e-03		Q_NH 
  -8.91e-04	-8.91e-04	-8.91e-04		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.92e-01	-4.92e-01	-4.92e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.38e-01	3.38e-01	3.38e-01	3.38e-01	3.38e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.38e-01	 3.38e-01	 3.38e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [=======================>>                                                                           ]
Ratio    :    73/  315; Percent :  23.17%; Used Time :      00:02:21; Left Time :      00:07:59

D:\CATKINAS\Examples/result_map/par1/data217.mat

Run the sample 218 now @ T/K: 800 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.244. Time's up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00002.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.541
Elapsed time: 00:00:00.236. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.9603534608e-02
Q_N      =   1.5425978233e-02
Q_NH     =   2.7202861373e-03
Q_NH2    =   1.4222726428e-03
Q_v      =   9.3082792838e-01
P_H2     =   1.8827600593e+00
P_N2     =   6.2758668644e-01
P_NH3    =   7.6984287868e-04
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9837102572057629e+04     1.9837102224842212e+04     3.4721541697402129e-04     9.9999998249666677e-01    (1):H2+2#<->2H#         1.450    0.448    1.798   1.22e+04   8.06e+06   1.51e-03 
2    :    1.2564974901013985e-02     1.2449236428689310e-02     1.1573847232467377e-04     9.9078880194855512e-01    (2):N2+2#<->2N#         2.359    0.533    1.798   2.31e-02   5.23e+01   4.42e-04 
3    :    1.2770989321879460e+01     1.2770757844934812e+01     2.3147694464934753e-04     9.9998187478363543e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.798   1.67e+04   5.04e+03   3.31e+00 
4    :    2.0949106238271881e-01     2.0925958543806944e-01     2.3147694464934753e-04     9.9889505097727527e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.798   1.55e+03   1.58e+02   9.82e+00 
5    :    3.7319448264516502e-04     1.4171753799581746e-04     2.3147694464934753e-04     3.7974178233112610e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.798   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.4721541697402129e-04	   -1.1573847232467377e-04	    2.3147694464934753e-04	
Eapp : 	                     1.798	                     1.798	                     1.798	

Elapsed time: 00:00:05.333. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.55e-08	2.55e-08	2.55e-08	2.55e-08	2.55e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.51e-03	4.51e-03	4.51e-03	4.51e-03	4.51e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.79e-05	1.79e-05	1.79e-05	1.79e-05	1.79e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.10e-03	1.10e-03	1.10e-03	1.10e-03	1.10e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.16e-01	6.16e-01	6.16e-01	6.16e-01	6.16e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.55e-08	 2.55e-08	 2.55e-08		(1):H2+2#<->2H#     
   4.51e-03	 4.51e-03	 4.51e-03		(2):N2+2#<->2N#     
   1.79e-05	 1.79e-05	 1.79e-05		(3):N#+H#<->NH#+#   
   1.10e-03	 1.10e-03	 1.10e-03		(4):NH#+H#<->NH2#+# 
   6.16e-01	 6.16e-01	 6.16e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.17e-02	-6.17e-02	-6.17e-02	-6.17e-02	-6.17e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.92e-02	-1.92e-02	-1.92e-02	-1.92e-02	-1.92e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.103. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.38e-03	-3.38e-03	-3.38e-03	-3.38e-03	-3.38e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.77e-03	-1.77e-03	-1.77e-03	-1.77e-03	-1.77e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.17e-02	-6.17e-02	-6.17e-02		Q_H  
  -1.92e-02	-1.92e-02	-1.92e-02		Q_N  
  -3.38e-03	-3.38e-03	-3.38e-03		Q_NH 
  -1.77e-03	-1.77e-03	-1.77e-03		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.90e-01	-4.90e-01	-4.90e-01	-4.90e-01	-4.90e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.46	  -1.46	  -1.46	  -1.46	  -1.46		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.46e+00	-1.46e+00	-1.46e+00		P_H2 
  -4.90e-01	-4.90e-01	-4.90e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.46	  -1.46	  -1.46		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.36e-01	3.36e-01	3.36e-01	3.36e-01	3.36e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.36e-01	 3.36e-01	 3.36e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [================================================================================>>                  ]
Ratio    :   253/  315; Percent :  80.31%; Used Time :      00:07:11; Left Time :      00:01:47

D:\CATKINAS\Examples/result_map/par1/data218.mat

Run the sample 219 now @ T/K: 800 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.161. Time's up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00002.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.460
Elapsed time: 00:00:00.239. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.1227398398e-02
Q_N      =   1.8987404985e-02
Q_NH     =   4.2145447649e-03
Q_NH2    =   2.7727699728e-03
Q_v      =   9.1279788188e-01
P_H2     =   2.9829838957e+00
P_N2     =   9.9432796525e-01
P_NH3    =   1.8799222516e-03
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.0223489686928431e+04     3.0223488839043745e+04     8.4788468731737210e-04     9.9999997194616852e-01    (1):H2+2#<->2H#         1.450    0.448    1.812   1.22e+04   8.06e+06   1.51e-03 
2    :    1.9143793200536944e-02     1.8861164971431154e-02     2.8262822910579070e-04     9.8523656068861720e-01    (2):N2+2#<->2N#         2.359    0.533    1.812   2.31e-02   5.23e+01   4.42e-04 
3    :    1.9403077720359278e+01     1.9402512463901065e+01     5.6525645821158140e-04     9.9997086769087062e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.812   1.67e+04   5.04e+03   3.31e+00 
4    :    4.0062197166873270e-01     4.0005671521052111e-01     5.6525645821158140e-04     9.9858905277746723e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.812   1.55e+03   1.58e+02   9.82e+00 
5    :    8.9804765326032454e-04     3.3279119504874314e-04     5.6525645821158140e-04     3.7057186647118179e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.812   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.4788468731737210e-04	   -2.8262822910579070e-04	    5.6525645821158140e-04	
Eapp : 	                     1.812	                     1.812	                     1.812	

Elapsed time: 00:00:05.101. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.04e-08	4.04e-08	4.04e-08	4.04e-08	4.04e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.18e-03	7.18e-03	7.18e-03	7.18e-03	7.18e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.86e-05	2.86e-05	2.86e-05	2.86e-05	2.86e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.39e-03	1.39e-03	1.39e-03	1.39e-03	1.39e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.23e-01	6.23e-01	6.23e-01	6.23e-01	6.23e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.04e-08	 4.04e-08	 4.04e-08		(1):H2+2#<->2H#     
   7.18e-03	 7.18e-03	 7.18e-03		(2):N2+2#<->2N#     
   2.86e-05	 2.86e-05	 2.86e-05		(3):N#+H#<->NH#+#   
   1.39e-03	 1.39e-03	 1.39e-03		(4):NH#+H#<->NH2#+# 
   6.23e-01	 6.23e-01	 6.23e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.73e-02	-7.73e-02	-7.73e-02	-7.73e-02	-7.73e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.40e-02	-2.40e-02	-2.40e-02	-2.40e-02	-2.40e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.32e-03	-5.32e-03	-5.32e-03	-5.32e-03	-5.32e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.50e-03	-3.50e-03	-3.50e-03	-3.50e-03	-3.50e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.73e-02	-7.73e-02	-7.73e-02		Q_H  
  -2.40e-02	-2.40e-02	-2.40e-02		Q_N  
  -5.32e-03	-5.32e-03	-5.32e-03		Q_NH 
  -3.50e-03	-3.50e-03	-3.50e-03		Q_NH2
  -1.15e+00	-1.15e+00	-1.15e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.15	  -1.15	  -1.15		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.87e-01	-4.87e-01	-4.87e-01	-4.87e-01	-4.87e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e+00	-1.44e+00	-1.44e+00		P_H2 
  -4.87e-01	-4.87e-01	-4.87e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.44	  -1.44	  -1.44		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.35e-01	3.35e-01	3.35e-01	3.35e-01	3.35e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.35e-01	 3.35e-01	 3.35e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [=====================================>>                                                             ]
Ratio    :   117/  315; Percent :  37.14%; Used Time :      00:03:31; Left Time :      00:06:05

D:\CATKINAS\Examples/result_map/par1/data219.mat

Run the sample 220 now @ T/K: 800 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.147. Time's up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00003.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.444
Elapsed time: 00:00:00.232. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.5123755444e-02
Q_N      =   2.3190863296e-02
Q_NH     =   6.4786774142e-03
Q_NH2    =   5.3625181356e-03
Q_v      =   8.8984418571e-01
P_H2     =   4.7253632251e+00
P_N2     =   1.5751210750e+00
P_NH3    =   4.5445723285e-03
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.5499600450206904e+04     4.5499598400508687e+04     2.0496982172592119e-03     9.9999995495129190e-01    (1):H2+2#<->2H#         1.450    0.448    1.831   1.22e+04   8.06e+06   1.51e-03 
2    :    2.8819800451518957e-02     2.8136567712432555e-02     6.8323273908640393e-04     9.7629293997938160e-01    (2):N2+2#<->2N#         2.359    0.533    1.831   2.31e-02   5.23e+01   4.42e-04 
3    :    2.9077255289278170e+01     2.9075888823799996e+01     1.3664654781728079e-03     9.9995300569243628e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.831   1.67e+04   5.04e+03   3.31e+00 
4    :    7.5561737026477993e-01     7.5425090478660717e-01     1.3664654781728079e-03     9.9819159070192631e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.831   1.55e+03   1.58e+02   9.82e+00 
5    :    2.1310115221849922e-03     7.6454604401218415e-04     1.3664654781728079e-03     3.5877142664544182e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.831   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0496982172592119e-03	   -6.8323273908640393e-04	    1.3664654781728079e-03	
Eapp : 	                     1.831	                     1.831	                     1.831	

Elapsed time: 00:00:05.133. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.39e-08	6.39e-08	6.39e-08	6.39e-08	6.39e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.14e-02	1.14e-02	1.14e-02	1.14e-02	1.14e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.56e-05	4.56e-05	4.56e-05	4.56e-05	4.56e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.77e-03	1.77e-03	1.77e-03	1.77e-03	1.77e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.31e-01	6.31e-01	6.31e-01	6.31e-01	6.31e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.39e-08	 6.39e-08	 6.39e-08		(1):H2+2#<->2H#     
   1.14e-02	 1.14e-02	 1.14e-02		(2):N2+2#<->2N#     
   4.56e-05	 4.56e-05	 4.56e-05		(3):N#+H#<->NH#+#   
   1.77e-03	 1.77e-03	 1.77e-03		(4):NH#+H#<->NH2#+# 
   6.31e-01	 6.31e-01	 6.31e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.68e-02	-9.68e-02	-9.68e-02	-9.68e-02	-9.68e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.99e-02	-2.99e-02	-2.99e-02	-2.99e-02	-2.99e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.35e-03	-8.35e-03	-8.35e-03	-8.35e-03	-8.35e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.91e-03	-6.91e-03	-6.91e-03	-6.91e-03	-6.91e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.68e-02	-9.68e-02	-9.68e-02		Q_H  
  -2.99e-02	-2.99e-02	-2.99e-02		Q_N  
  -8.35e-03	-8.35e-03	-8.35e-03		Q_NH 
  -6.91e-03	-6.91e-03	-6.91e-03		Q_NH2
  -1.15e+00	-1.15e+00	-1.15e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H
  -0.03	  -0.03	  -0.03		Q_N
  -1.15	  -1.15	  -1.15		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.82e-01	-4.82e-01	-4.82e-01	-4.82e-01	-4.82e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.42	  -1.42	  -1.42	  -1.42	  -1.42		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.42e+00	-1.42e+00	-1.42e+00		P_H2 
  -4.82e-01	-4.82e-01	-4.82e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.42	  -1.42	  -1.42		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.32e-01	3.32e-01	3.32e-01	3.32e-01	3.32e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.32e-01	 3.32e-01	 3.32e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [=========================================================================>>                         ]
Ratio    :   233/  315; Percent :  73.96%; Used Time :      00:06:41; Left Time :      00:02:24

D:\CATKINAS\Examples/result_map/par1/data220.mat

Run the sample 221 now @ T/K: 800 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.287. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.595
Elapsed time: 00:00:00.238. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.1419753541e-02
Q_N      =   2.8012159015e-02
Q_NH     =   9.8479470628e-03
Q_NH2    =   1.0252834784e-02
Q_v      =   8.6046730560e-01
P_H2     =   7.4837609747e+00
P_N2     =   2.4945869916e+00
P_NH3    =   1.0826016879e-02
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.7380325819422447e+04     6.7380320936659904e+04     4.8827625337590089e-03     9.9999992753429912e-01    (1):H2+2#<->2H#         1.450    0.448    1.853   1.22e+04   8.06e+06   1.51e-03 
2    :    4.2679221910953177e-02     4.1051634399700172e-02     1.6275875112530030e-03     9.6186463955109502e-01    (2):N2+2#<->2N#         2.359    0.533    1.853   2.31e-02   5.23e+01   4.42e-04 
3    :    4.2741113520501322e+01     4.2737858345478813e+01     3.2551750225060061e-03     9.9992383972352650e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.853   1.67e+04   5.04e+03   3.31e+00 
4    :    1.3977324185933764e+00     1.3944772435708706e+00     3.2551750225060061e-03     9.9767110286689786e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.853   1.55e+03   1.58e+02   9.82e+00 
5    :    4.9581965522827575e-03     1.7030215297767516e-03     3.2551750225060061e-03     3.4347600217516167e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.853   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.8827625337590089e-03	   -1.6275875112530030e-03	    3.2551750225060061e-03	
Eapp : 	                     1.853	                     1.853	                     1.853	

Elapsed time: 00:00:03.278. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.130. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-07	1.00e-07	1.00e-07	1.00e-07	1.00e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.81e-02	1.81e-02	1.81e-02	1.81e-02	1.81e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.24e-05	7.24e-05	7.24e-05	7.24e-05	7.24e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.25e-03	2.25e-03	2.25e-03	2.25e-03	2.25e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.40e-01	6.40e-01	6.40e-01	6.40e-01	6.40e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.00e-07	 1.00e-07	 1.00e-07		(1):H2+2#<->2H#     
   1.81e-02	 1.81e-02	 1.81e-02		(2):N2+2#<->2N#     
   7.24e-05	 7.24e-05	 7.24e-05		(3):N#+H#<->NH#+#   
   2.25e-03	 2.25e-03	 2.25e-03		(4):NH#+H#<->NH2#+# 
   6.40e-01	 6.40e-01	 6.40e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e-01	-1.21e-01	-1.21e-01	-1.21e-01	-1.21e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.70e-02	-3.70e-02	-3.70e-02	-3.70e-02	-3.70e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e-02	-1.30e-02	-1.30e-02	-1.30e-02	-1.30e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-02	-1.36e-02	-1.36e-02	-1.36e-02	-1.36e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.14	  -1.14	  -1.14	  -1.14	  -1.14		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e-01	-1.21e-01	-1.21e-01		Q_H  
  -3.70e-02	-3.70e-02	-3.70e-02		Q_N  
  -1.30e-02	-1.30e-02	-1.30e-02		Q_NH 
  -1.36e-02	-1.36e-02	-1.36e-02		Q_NH2
  -1.14e+00	-1.14e+00	-1.14e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H  
  -0.04	  -0.04	  -0.04		Q_N  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01		Q_NH2
  -1.14	  -1.14	  -1.14		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.76e-01	-4.76e-01	-4.76e-01	-4.76e-01	-4.76e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e+00	-1.39e+00	-1.39e+00		P_H2 
  -4.76e-01	-4.76e-01	-4.76e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.39	  -1.39	  -1.39		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.28e-01	3.28e-01	3.28e-01	3.28e-01	3.28e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.28e-01	 3.28e-01	 3.28e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [===================================================================>>                               ]
Ratio    :   212/  315; Percent :  67.30%; Used Time :      00:06:03; Left Time :      00:03:00

D:\CATKINAS\Examples/result_map/par1/data221.mat

Run the sample 222 now @ T/K: 800 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.382. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0998561380e-01
Q_N      =   3.3290741048e-02
Q_NH     =   1.4725832798e-02
Q_NH2    =   1.9277755304e-02
Q_v      =   8.2272005705e-01
P_H2     =   1.1848849342e+01
P_N2     =   3.9496164472e+00
P_NH3    =   2.5233068041e-02
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.7526985199517905e+04     9.7526973818870640e+04     1.1380647251753001e-02     9.9999988330770984e-01    (1):H2+2#<->2H#         1.450    0.448    1.881   1.22e+04   8.06e+06   1.51e-03 
2    :    6.1774350198179978e-02     5.7980801114262313e-02     3.7935490839176669e-03     9.3859022277454185e-01    (2):N2+2#<->2N#         2.359    0.533    1.881   2.31e-02   5.23e+01   4.42e-04 
3    :    6.1110881572074568e+01     6.1103294473906736e+01     7.5870981678353338e-03     9.9987584701819610e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.881   1.67e+04   5.04e+03   3.31e+00 
4    :    2.5145138642242864e+00     2.5069267660564507e+00     7.5870981678353338e-03     9.9698267793398077e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.881   1.55e+03   1.58e+02   9.82e+00 
5    :    1.1215847095387770e-02     3.6287489275524366e-03     7.5870981678353338e-03     3.2353766030250775e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.881   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1380647251753001e-02	   -3.7935490839176669e-03	    7.5870981678353338e-03	
Eapp : 	                     1.881	                     1.881	                     1.881	

Elapsed time: 00:00:01.720. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e-07	1.56e-07	1.56e-07	1.56e-07	1.56e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.86e-02	2.86e-02	2.86e-02	2.86e-02	2.86e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.14e-04	1.14e-04	1.14e-04	1.14e-04	1.14e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.83e-03	2.83e-03	2.83e-03	2.83e-03	2.83e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.51e-01	6.51e-01	6.51e-01	6.51e-01	6.51e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.03	   0.03	   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.56e-07	 1.56e-07	 1.56e-07		(1):H2+2#<->2H#     
   2.86e-02	 2.86e-02	 2.86e-02		(2):N2+2#<->2N#     
   1.14e-04	 1.14e-04	 1.14e-04		(3):N#+H#<->NH#+#   
   2.83e-03	 2.83e-03	 2.83e-03		(4):NH#+H#<->NH2#+# 
   6.51e-01	 6.51e-01	 6.51e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e-01	-1.50e-01	-1.50e-01	-1.50e-01	-1.50e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.55e-02	-4.55e-02	-4.55e-02	-4.55e-02	-4.55e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-02	-2.01e-02	-2.01e-02	-2.01e-02	-2.01e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.63e-02	-2.63e-02	-2.63e-02	-2.63e-02	-2.63e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -1.12	  -1.12	  -1.12	  -1.12	  -1.12		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e-01	-1.50e-01	-1.50e-01		Q_H  
  -4.55e-02	-4.55e-02	-4.55e-02		Q_N  
  -2.01e-02	-2.01e-02	-2.01e-02		Q_NH 
  -2.63e-02	-2.63e-02	-2.63e-02		Q_NH2
  -1.12e+00	-1.12e+00	-1.12e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03		Q_NH2
  -1.12	  -1.12	  -1.12		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.67e-01	-4.67e-01	-4.67e-01	-4.67e-01	-4.67e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.34	  -1.34	  -1.34	  -1.34	  -1.34		P_H2 
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.34e+00	-1.34e+00	-1.34e+00		P_H2 
  -4.67e-01	-4.67e-01	-4.67e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.34	  -1.34	  -1.34		P_H2
  -0.47	  -0.47	  -0.47		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.23e-01	3.23e-01	3.23e-01	3.23e-01	3.23e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.32	   0.32	   0.32	   0.32	   0.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.23e-01	 3.23e-01	 3.23e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.32	   0.32	   0.32		E1

    
Progress : [===========================================================>>                                       ]
Ratio    :   187/  315; Percent :  59.36%; Used Time :      00:05:24; Left Time :      00:03:46

D:\CATKINAS\Examples/result_map/par1/data222.mat

Run the sample 223 now @ T/K: 800 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.374. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3022545811e-01
Q_N      =   3.8623947828e-02
Q_NH     =   2.1492392792e-02
Q_NH2    =   3.5364409208e-02
Q_v      =   7.7429379206e-01
P_H2     =   1.8753781249e+01
P_N2     =   6.2512604163e+00
P_NH3    =   5.6911324811e-02
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3672403041395656e+05     1.3672400474574565e+05     2.5668210906347837e-02     9.9999981226262258e-01    (1):H2+2#<->2H#         1.450    0.448    1.913   1.22e+04   8.06e+06   1.51e-03 
2    :    8.6602063193276221e-02     7.8045992891160265e-02     8.5560703021159458e-03     9.0120246577704810e-01    (2):N2+2#<->2N#         2.359    0.533    1.913   2.31e-02   5.23e+01   4.42e-04 
3    :    8.3948271616978261e+01     8.3931159476374035e+01     1.7112140604231892e-02     9.9979615851196668e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.913   1.67e+04   5.04e+03   3.31e+00 
4    :    4.3452918360181139e+00     4.3281796954138825e+00     1.7112140604231892e-02     9.9606191223742691e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.913   1.55e+03   1.58e+02   9.82e+00 
5    :    2.4361388340402943e-02     7.2492477361710533e-03     1.7112140604231892e-02     2.9757120714455754e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.913   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.5668210906347837e-02	   -8.5560703021159458e-03	    1.7112140604231892e-02	
Eapp : 	                     1.913	                     1.913	                     1.913	

Elapsed time: 00:00:01.904. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.37e-07	2.37e-07	2.37e-07	2.37e-07	2.37e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.45e-02	4.45e-02	4.45e-02	4.45e-02	4.45e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.77e-04	1.77e-04	1.77e-04	1.77e-04	1.77e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.53e-03	3.53e-03	3.53e-03	3.53e-03	3.53e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.63e-01	6.63e-01	6.63e-01	6.63e-01	6.63e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.04	   0.04	   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.37e-07	 2.37e-07	 2.37e-07		(1):H2+2#<->2H#     
   4.45e-02	 4.45e-02	 4.45e-02		(2):N2+2#<->2N#     
   1.77e-04	 1.77e-04	 1.77e-04		(3):N#+H#<->NH#+#   
   3.53e-03	 3.53e-03	 3.53e-03		(4):NH#+H#<->NH2#+# 
   6.63e-01	 6.63e-01	 6.63e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-01	-1.85e-01	-1.85e-01	-1.85e-01	-1.85e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.49e-02	-5.49e-02	-5.49e-02	-5.49e-02	-5.49e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.06e-02	-3.06e-02	-3.06e-02	-3.06e-02	-3.06e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.03e-02	-5.03e-02	-5.03e-02	-5.03e-02	-5.03e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH2
  -1.10	  -1.10	  -1.10	  -1.10	  -1.10		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-01	-1.85e-01	-1.85e-01		Q_H  
  -5.49e-02	-5.49e-02	-5.49e-02		Q_N  
  -3.06e-02	-3.06e-02	-3.06e-02		Q_NH 
  -5.03e-02	-5.03e-02	-5.03e-02		Q_NH2
  -1.10e+00	-1.10e+00	-1.10e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.03	  -0.03	  -0.03		Q_NH 
  -0.05	  -0.05	  -0.05		Q_NH2
  -1.10	  -1.10	  -1.10		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.52e-01	-4.52e-01	-4.52e-01	-4.52e-01	-4.52e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.27	  -1.27	  -1.27	  -1.27	  -1.27		P_H2 
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.27e+00	-1.27e+00	-1.27e+00		P_H2 
  -4.52e-01	-4.52e-01	-4.52e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.27	  -1.27	  -1.27		P_H2
  -0.45	  -0.45	  -0.45		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.13e-01	3.13e-01	3.13e-01	3.13e-01	3.13e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.31	   0.31	   0.31	   0.31	   0.31		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.13e-01	 3.13e-01	 3.13e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.31	   0.31	   0.31		E1

    
Progress : [=================================================================>>                                 ]
Ratio    :   207/  315; Percent :  65.71%; Used Time :      00:05:59; Left Time :      00:03:11

D:\CATKINAS\Examples/result_map/par1/data223.mat

Run the sample 224 now @ T/K: 800 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.361. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.5085663445e-01
Q_N      =   4.3247357341e-02
Q_NH     =   3.0267672745e-02
Q_NH2    =   6.2570178223e-02
Q_v      =   7.1305815725e-01
P_H2     =   2.9674785321e+01
P_N2     =   9.8915951070e+00
P_NH3    =   1.2216831349e-01
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8347713181807817e+05     1.8347707671758550e+05     5.5100492688676041e-02     9.9999969968740987e-01    (1):H2+2#<->2H#         1.450    0.448    1.949   1.22e+04   8.06e+06   1.51e-03 
2    :    1.1621584088855461e-01     9.7849009992329261e-02     1.8366830896225348e-02     8.4195931676957658e-01    (2):N2+2#<->2N#         2.359    0.533    1.949   2.31e-02   5.23e+01   4.42e-04 
3    :    1.0888879521769641e+02     1.0885206155590396e+02     3.6733661792450696e-02     9.9966264975455910e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.949   1.67e+04   5.04e+03   3.31e+00 
4    :    7.0889470246616018e+00     7.0522133628691508e+00     3.6733661792450696e-02     9.9481817797979610e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.949   1.55e+03   1.58e+02   9.82e+00 
5    :    4.9931146732365143e-02     1.3197484939914446e-02     3.6733661792450696e-02     2.6431367600375771e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.949   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.5100492688676041e-02	   -1.8366830896225348e-02	    3.6733661792450696e-02	
Eapp : 	                     1.949	                     1.949	                     1.949	

Elapsed time: 00:00:01.794. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.46e-07	3.46e-07	3.46e-07	3.46e-07	3.46e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.75e-02	6.75e-02	6.75e-02	6.75e-02	6.75e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.64e-04	2.64e-04	2.64e-04	2.64e-04	2.64e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.30e-03	4.30e-03	4.30e-03	4.30e-03	4.30e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.75e-01	6.75e-01	6.75e-01	6.75e-01	6.75e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.07	   0.07	   0.07	   0.07	   0.07		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.68	   0.68	   0.68	   0.68	   0.68		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.46e-07	 3.46e-07	 3.46e-07		(1):H2+2#<->2H#     
   6.75e-02	 6.75e-02	 6.75e-02		(2):N2+2#<->2N#     
   2.64e-04	 2.64e-04	 2.64e-04		(3):N#+H#<->NH#+#   
   4.30e-03	 4.30e-03	 4.30e-03		(4):NH#+H#<->NH2#+# 
   6.75e-01	 6.75e-01	 6.75e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.07	   0.07	   0.07		(2):N2+2#<->2N#     
   0.68	   0.68	   0.68		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.26e-01	-2.26e-01	-2.26e-01	-2.26e-01	-2.26e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.47e-02	-6.47e-02	-6.47e-02	-6.47e-02	-6.47e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.53e-02	-4.53e-02	-4.53e-02	-4.53e-02	-4.53e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.35e-02	-9.35e-02	-9.35e-02	-9.35e-02	-9.35e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH2
  -1.07	  -1.07	  -1.07	  -1.07	  -1.07		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.26e-01	-2.26e-01	-2.26e-01		Q_H  
  -6.47e-02	-6.47e-02	-6.47e-02		Q_N  
  -4.53e-02	-4.53e-02	-4.53e-02		Q_NH 
  -9.35e-02	-9.35e-02	-9.35e-02		Q_NH2
  -1.07e+00	-1.07e+00	-1.07e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.05	  -0.05	  -0.05		Q_NH 
  -0.09	  -0.09	  -0.09		Q_NH2
  -1.07	  -1.07	  -1.07		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.30e-01	-4.30e-01	-4.30e-01	-4.30e-01	-4.30e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		P_H2 
  -0.43	  -0.43	  -0.43	  -0.43	  -0.43		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e+00	-1.16e+00	-1.16e+00		P_H2 
  -4.30e-01	-4.30e-01	-4.30e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.16	  -1.16	  -1.16		P_H2
  -0.43	  -0.43	  -0.43		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.97e-01	2.97e-01	2.97e-01	2.97e-01	2.97e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.30	   0.30	   0.30	   0.30	   0.30		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.97e-01	 2.97e-01	 2.97e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.30	   0.30	   0.30		E1

    
Progress : [==============================================>>                                                    ]
Ratio    :   145/  315; Percent :  46.03%; Used Time :      00:04:19; Left Time :      00:05:10

D:\CATKINAS\Examples/result_map/par1/data224.mat

Run the sample 225 now @ T/K: 800 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.343. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6991045917e-01
Q_N      =   4.6009501545e-02
Q_NH     =   4.0496753671e-02
Q_NH2    =   1.0512914617e-01
Q_v      =   6.3845413944e-01
P_H2     =   4.6955833013e+01
P_N2     =   1.5651944338e+01
P_NH3    =   2.4397854891e-01
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.3275199670267920e+05     2.3275188666319460e+05     1.1003948460068030e-01     9.9999952722431529e-01    (1):H2+2#<->2H#         1.450    0.448    1.983   1.22e+04   8.06e+06   1.51e-03 
2    :    1.4742692316616399e-01     1.1074709496593721e-01     3.6679828200226770e-02     7.5119993409287145e-01    (2):N2+2#<->2N#         2.359    0.533    1.983   2.31e-02   5.23e+01   4.42e-04 
3    :    1.3047486168763112e+02     1.3040150203123068e+02     7.3359656400453541e-02     9.9943774873219571e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.983   1.67e+04   5.04e+03   3.31e+00 
4    :    1.0682640429292789e+01     1.0609280772892335e+01     7.3359656400453541e-02     9.9313281609673065e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.983   1.55e+03   1.58e+02   9.82e+00 
5    :    9.4489376771531977e-02     2.1129720371078443e-02     7.3359656400453541e-02     2.2362006283699462e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    1.983   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1003948460068030e-01	   -3.6679828200226770e-02	    7.3359656400453541e-02	
Eapp : 	                     1.983	                     1.983	                     1.983	

Elapsed time: 00:00:01.797. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.74e-07	4.74e-07	4.74e-07	4.74e-07	4.74e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.75e-02	9.75e-02	9.75e-02	9.75e-02	9.75e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.72e-04	3.72e-04	3.72e-04	3.72e-04	3.72e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.98e-03	4.98e-03	4.98e-03	4.98e-03	4.98e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.88e-01	6.88e-01	6.88e-01	6.88e-01	6.88e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.10	   0.10	   0.10	   0.10	   0.10		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.69	   0.69	   0.69	   0.69	   0.69		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.74e-07	 4.74e-07	 4.74e-07		(1):H2+2#<->2H#     
   9.75e-02	 9.75e-02	 9.75e-02		(2):N2+2#<->2N#     
   3.72e-04	 3.72e-04	 3.72e-04		(3):N#+H#<->NH#+#   
   4.98e-03	 4.98e-03	 4.98e-03		(4):NH#+H#<->NH2#+# 
   6.88e-01	 6.88e-01	 6.88e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		(2):N2+2#<->2N#     
   0.69	   0.69	   0.69		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.69e-01	-2.69e-01	-2.69e-01	-2.69e-01	-2.69e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.28e-02	-7.28e-02	-7.28e-02	-7.28e-02	-7.28e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.41e-02	-6.41e-02	-6.41e-02	-6.41e-02	-6.41e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.66e-01	-1.66e-01	-1.66e-01	-1.66e-01	-1.66e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH 
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_NH2
  -1.01	  -1.01	  -1.01	  -1.01	  -1.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.69e-01	-2.69e-01	-2.69e-01		Q_H  
  -7.28e-02	-7.28e-02	-7.28e-02		Q_N  
  -6.41e-02	-6.41e-02	-6.41e-02		Q_NH 
  -1.66e-01	-1.66e-01	-1.66e-01		Q_NH2
  -1.01e+00	-1.01e+00	-1.01e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_H  
  -0.07	  -0.07	  -0.07		Q_N  
  -0.06	  -0.06	  -0.06		Q_NH 
  -0.17	  -0.17	  -0.17		Q_NH2
  -1.01	  -1.01	  -1.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.95e-01	-3.95e-01	-3.95e-01	-3.95e-01	-3.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.01	  -1.01	  -1.01	  -1.01	  -1.01		P_H2 
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.01e+00	-1.01e+00	-1.01e+00		P_H2 
  -3.95e-01	-3.95e-01	-3.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.01	  -1.01	  -1.01		P_H2
  -0.39	  -0.39	  -0.39		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.67e-01	2.67e-01	2.67e-01	2.67e-01	2.67e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.27	   0.27	   0.27	   0.27	   0.27		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.67e-01	 2.67e-01	 2.67e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		E1

    
Progress : [=============================================================>>                                     ]
Ratio    :   193/  315; Percent :  61.26%; Used Time :      00:05:34; Left Time :      00:03:35

D:\CATKINAS\Examples/result_map/par1/data225.mat

Run the sample 226 now @ T/K: 800 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.347. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.8538534185e-01
Q_N      =   4.5666540838e-02
Q_NH     =   5.0555192304e-02
Q_NH2    =   1.6475493151e-01
Q_v      =   5.5363799350e-01
P_H2     =   7.4337483610e+01
P_N2     =   2.4779161203e+01
P_NH3    =   4.4167759343e-01
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.7707929851310380e+05     2.7707909930716967e+05     1.9920593411736978e-01     9.9999928105082125e-01    (1):H2+2#<->2H#         1.450    0.448    2.008   1.22e+04   8.06e+06   1.51e-03 
2    :    1.7550418055062708e-01     1.0910220251150381e-01     6.6401978039123261e-02     6.2165016337050438e-01    (2):N2+2#<->2N#         2.359    0.533    2.008   2.31e-02   5.23e+01   4.42e-04 
3    :    1.4129692524357083e+02     1.4116412128749258e+02     1.3280395607824652e-01     9.9906010724685401e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.008   1.67e+04   5.04e+03   3.31e+00 
4    :    1.4550551201452157e+01     1.4417747245373910e+01     1.3280395607824652e-01     9.9087292610159039e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.008   1.55e+03   1.58e+02   9.82e+00 
5    :    1.6156733028094958e-01     2.8763374202703047e-02     1.3280395607824652e-01     1.7802716769959862e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    2.008   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.9920593411736978e-01	   -6.6401978039123261e-02	    1.3280395607824652e-01	
Eapp : 	                     2.008	                     2.008	                     2.008	

Elapsed time: 00:00:01.733. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.86e-07	5.86e-07	5.86e-07	5.86e-07	5.86e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.29e-01	1.29e-01	1.29e-01	1.29e-01	1.29e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.70e-04	4.70e-04	4.70e-04	4.70e-04	4.70e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.33e-03	5.33e-03	5.33e-03	5.33e-03	5.33e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.144. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.03e-01	7.03e-01	7.03e-01	7.03e-01	7.03e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.13	   0.13	   0.13	   0.13	   0.13		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.70	   0.70	   0.70	   0.70	   0.70		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.86e-07	 5.86e-07	 5.86e-07		(1):H2+2#<->2H#     
   1.29e-01	 1.29e-01	 1.29e-01		(2):N2+2#<->2N#     
   4.70e-04	 4.70e-04	 4.70e-04		(3):N#+H#<->NH#+#   
   5.33e-03	 5.33e-03	 5.33e-03		(4):NH#+H#<->NH2#+# 
   7.03e-01	 7.03e-01	 7.03e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		(2):N2+2#<->2N#     
   0.70	   0.70	   0.70		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.11e-01	-3.11e-01	-3.11e-01	-3.11e-01	-3.11e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.65e-02	-7.65e-02	-7.65e-02	-7.65e-02	-7.65e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.47e-02	-8.47e-02	-8.47e-02	-8.47e-02	-8.47e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.76e-01	-2.76e-01	-2.76e-01	-2.76e-01	-2.76e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.27e-01	-9.27e-01	-9.27e-01	-9.27e-01	-9.27e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH 
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_NH2
  -0.93	  -0.93	  -0.93	  -0.93	  -0.93		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.11e-01	-3.11e-01	-3.11e-01		Q_H  
  -7.65e-02	-7.65e-02	-7.65e-02		Q_N  
  -8.47e-02	-8.47e-02	-8.47e-02		Q_NH 
  -2.76e-01	-2.76e-01	-2.76e-01		Q_NH2
  -9.27e-01	-9.27e-01	-9.27e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.31	  -0.31	  -0.31		Q_H  
  -0.08	  -0.08	  -0.08		Q_N  
  -0.08	  -0.08	  -0.08		Q_NH 
  -0.28	  -0.28	  -0.28		Q_NH2
  -0.93	  -0.93	  -0.93		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.22e-01	-8.22e-01	-8.22e-01	-8.22e-01	-8.22e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.44e-01	-3.44e-01	-3.44e-01	-3.44e-01	-3.44e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.82	  -0.82	  -0.82	  -0.82	  -0.82		P_H2 
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.22e-01	-8.22e-01	-8.22e-01		P_H2 
  -3.44e-01	-3.44e-01	-3.44e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.82	  -0.82	  -0.82		P_H2
  -0.34	  -0.34	  -0.34		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.18e-01	2.18e-01	2.18e-01	2.18e-01	2.18e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.22	   0.22	   0.22	   0.22	   0.22		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.18e-01	 2.18e-01	 2.18e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.22	   0.22	   0.22		E1

    
Progress : [============================================================================================>>      ]
Ratio    :   290/  315; Percent :  92.06%; Used Time :      00:08:13; Left Time :      00:00:43

D:\CATKINAS\Examples/result_map/par1/data226.mat

Run the sample 227 now @ T/K: 800 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.142. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.616
Elapsed time: 00:00:00.242. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9668319526e-01
Q_N      =   4.1624606177e-02
Q_NH     =   5.7971616596e-02
Q_NH2    =   2.3711663098e-01
Q_v      =   4.6660395098e-01
P_H2     =   1.1780037265e+02
P_N2     =   3.9266790883e+01
P_NH3    =   7.1107785929e-01
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.1188029744773183e+05     3.1187997673658124e+05     3.2071115061483219e-01     9.9999897168512009e-01    (1):H2+2#<->2H#         1.450    0.448    2.018   1.22e+04   8.06e+06   1.51e-03 
2    :    1.9754740367534671e-01     9.0643686803735982e-02     1.0690371687161072e-01     4.5884524482387834e-01    (2):N2+2#<->2N#         2.359    0.533    2.018   2.31e-02   5.23e+01   4.42e-04 
3    :    1.3663960440797260e+02     1.3642579697422937e+02     2.1380743374322145e-01     9.9843524551560581e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.018   1.67e+04   5.04e+03   3.31e+00 
4    :    1.7701943612618265e+01     1.7488136178875042e+01     2.1380743374322145e-01     9.8792181025868731e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.018   1.55e+03   1.58e+02   9.82e+00 
5    :    2.4669991770472838e-01     3.2892483961506951e-02     2.1380743374322145e-01     1.3332993487608494e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.222    2.018   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.2071115061483219e-01	   -1.0690371687161072e-01	    2.1380743374322145e-01	
Eapp : 	                     2.018	                     2.018	                     2.018	

Elapsed time: 00:00:02.399. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.39e-07	6.39e-07	6.39e-07	6.39e-07	6.39e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.48e-01	1.48e-01	1.48e-01	1.48e-01	1.48e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.08e-04	5.08e-04	5.08e-04	5.08e-04	5.08e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.14e-03	5.14e-03	5.14e-03	5.14e-03	5.14e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.26e-01	7.26e-01	7.26e-01	7.26e-01	7.26e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.15	   0.15	   0.15	   0.15	   0.15		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.73	   0.73	   0.73	   0.73	   0.73		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.39e-07	 6.39e-07	 6.39e-07		(1):H2+2#<->2H#     
   1.48e-01	 1.48e-01	 1.48e-01		(2):N2+2#<->2N#     
   5.08e-04	 5.08e-04	 5.08e-04		(3):N#+H#<->NH#+#   
   5.14e-03	 5.14e-03	 5.14e-03		(4):NH#+H#<->NH2#+# 
   7.26e-01	 7.26e-01	 7.26e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.15	   0.15	   0.15		(2):N2+2#<->2N#     
   0.73	   0.73	   0.73		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.46e-01	-3.46e-01	-3.46e-01	-3.46e-01	-3.46e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.33e-02	-7.33e-02	-7.33e-02	-7.33e-02	-7.33e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.02e-01	-1.02e-01	-1.02e-01	-1.02e-01	-1.02e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.17e-01	-4.17e-01	-4.17e-01	-4.17e-01	-4.17e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.21e-01	-8.21e-01	-8.21e-01	-8.21e-01	-8.21e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.35	  -0.35	  -0.35	  -0.35	  -0.35		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_NH 
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		Q_NH2
  -0.82	  -0.82	  -0.82	  -0.82	  -0.82		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.46e-01	-3.46e-01	-3.46e-01		Q_H  
  -7.33e-02	-7.33e-02	-7.33e-02		Q_N  
  -1.02e-01	-1.02e-01	-1.02e-01		Q_NH 
  -4.17e-01	-4.17e-01	-4.17e-01		Q_NH2
  -8.21e-01	-8.21e-01	-8.21e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.35	  -0.35	  -0.35		Q_H  
  -0.07	  -0.07	  -0.07		Q_N  
  -0.10	  -0.10	  -0.10		Q_NH 
  -0.42	  -0.42	  -0.42		Q_NH2
  -0.82	  -0.82	  -0.82		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.27e-01	-6.27e-01	-6.27e-01	-6.27e-01	-6.27e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.76e-01	-2.76e-01	-2.76e-01	-2.76e-01	-2.76e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		P_H2 
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.27e-01	-6.27e-01	-6.27e-01		P_H2 
  -2.76e-01	-2.76e-01	-2.76e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.63	  -0.63	  -0.63		P_H2
  -0.28	  -0.28	  -0.28		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.43e-01	1.43e-01	1.43e-01	1.43e-01	1.43e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.14	   0.14	   0.14	   0.14	   0.14		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.43e-01	 1.43e-01	 1.43e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.14	   0.14	   0.14		E1

    
Progress : [=====================================================================================>>             ]
Ratio    :   270/  315; Percent :  85.71%; Used Time :      00:07:42; Left Time :      00:01:18

D:\CATKINAS\Examples/result_map/par1/data227.mat

Run the sample 228 now @ T/K: 800 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.159. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.550
Elapsed time: 00:00:00.258. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.0567599422e-01
Q_N      =   3.4644381915e-02
Q_NH     =   6.0707926325e-02
Q_NH2    =   3.1155623703e-01
Q_v      =   3.8741546050e-01
P_H2     =   1.8686261891e+02
P_N2     =   6.2287539636e+01
P_NH3    =   1.0192423034e+00
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4105214004295442e+05     3.4105168034312327e+05     4.5969983118450486e-01     9.9999865211274985e-01    (1):H2+2#<->2H#         1.450    0.448    2.018   1.22e+04   8.06e+06   1.51e-03 
2    :    2.1602507543682725e-01     6.2791798375325628e-02     1.5323327706150161e-01     2.9066902649312115e-01    (2):N2+2#<->2N#         2.359    0.533    2.018   2.31e-02   5.23e+01   4.42e-04 
3    :    1.1892567532086802e+02     1.1861920876674502e+02     3.0646655412300322e-01     9.9742304129620341e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.018   1.67e+04   5.04e+03   3.31e+00 
4    :    1.9385066285746824e+01     1.9078599731623818e+01     3.0646655412300322e-01     9.8419058518523939e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.018   1.55e+03   1.58e+02   9.82e+00 
5    :    3.3896884915823694e-01     3.2502295035233698e-02     3.0646655412300322e-01     9.5885787487395402e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.222    2.018   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5969983118450486e-01	   -1.5323327706150161e-01	    3.0646655412300322e-01	
Eapp : 	                     2.018	                     2.018	                     2.018	

Elapsed time: 00:00:02.291. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.33e-07	6.33e-07	6.33e-07	6.33e-07	6.33e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.38e-01	1.38e-01	1.38e-01	1.38e-01	1.38e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.55e-04	4.55e-04	4.55e-04	4.55e-04	4.55e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.54e-03	4.54e-03	4.54e-03	4.54e-03	4.54e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.70e-01	7.70e-01	7.70e-01	7.70e-01	7.70e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.14	   0.14	   0.14	   0.14	   0.14		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.77	   0.77	   0.77	   0.77	   0.77		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.33e-07	 6.33e-07	 6.33e-07		(1):H2+2#<->2H#     
   1.38e-01	 1.38e-01	 1.38e-01		(2):N2+2#<->2N#     
   4.55e-04	 4.55e-04	 4.55e-04		(3):N#+H#<->NH#+#   
   4.54e-03	 4.54e-03	 4.54e-03		(4):NH#+H#<->NH2#+# 
   7.70e-01	 7.70e-01	 7.70e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.14	   0.14	   0.14		(2):N2+2#<->2N#     
   0.77	   0.77	   0.77		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.183. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.76e-01	-3.76e-01	-3.76e-01	-3.76e-01	-3.76e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.33e-02	-6.33e-02	-6.33e-02	-6.33e-02	-6.33e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.11e-01	-1.11e-01	-1.11e-01	-1.11e-01	-1.11e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.69e-01	-5.69e-01	-5.69e-01	-5.69e-01	-5.69e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.07e-01	-7.07e-01	-7.07e-01	-7.07e-01	-7.07e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -0.57	  -0.57	  -0.57	  -0.57	  -0.57		Q_NH2
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.76e-01	-3.76e-01	-3.76e-01		Q_H  
  -6.33e-02	-6.33e-02	-6.33e-02		Q_N  
  -1.11e-01	-1.11e-01	-1.11e-01		Q_NH 
  -5.69e-01	-5.69e-01	-5.69e-01		Q_NH2
  -7.07e-01	-7.07e-01	-7.07e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -0.57	  -0.57	  -0.57		Q_NH2
  -0.71	  -0.71	  -0.71		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.73e-01	-4.73e-01	-4.73e-01	-4.73e-01	-4.73e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e-01	-1.97e-01	-1.97e-01	-1.97e-01	-1.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_H2 
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.73e-01	-4.73e-01	-4.73e-01		P_H2 
  -1.97e-01	-1.97e-01	-1.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		P_H2
  -0.20	  -0.20	  -0.20		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.33e-02	4.33e-02	4.33e-02	4.33e-02	4.33e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.33e-02	 4.33e-02	 4.33e-02		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		E1

    
Progress : [==================================================>>                                                ]
Ratio    :   159/  315; Percent :  50.47%; Used Time :      00:04:38; Left Time :      00:04:38

D:\CATKINAS\Examples/result_map/par1/data228.mat

Run the sample 229 now @ T/K: 800 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.182. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.607
Elapsed time: 00:00:00.252. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.1552840269e-01
Q_N      =   2.6583826551e-02
Q_NH     =   5.8592155671e-02
Q_NH2    =   3.7705046258e-01
Q_v      =   3.2224515251e-01
P_H2     =   2.9658245953e+02
P_N2     =   9.8860819843e+01
P_NH3    =   1.3319455893e+00
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7450938056301919e+05     3.7450877982739382e+05     6.0073562536863157e-01     9.9999839593971063e-01    (1):H2+2#<->2H#         1.450    0.448    2.018   1.22e+04   8.06e+06   1.51e-03 
2    :    2.3721715154092315e-01     3.6971943084712647e-02     2.0024520845621052e-01     1.5585695572410785e-01    (2):N2+2#<->2N#         2.359    0.533    2.018   2.31e-02   5.23e+01   4.42e-04 
3    :    9.5627149067610119e+01     9.5226658650697701e+01     4.0049041691242104e-01     9.9581195904283137e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.018   1.67e+04   5.04e+03   3.31e+00 
4    :    1.9605696411900087e+01     1.9205205994987669e+01     4.0049041691242104e-01     9.7957275230124774e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.018   1.55e+03   1.58e+02   9.82e+00 
5    :    4.2987651755541451e-01     2.9386100642993480e-02     4.0049041691242104e-01     6.8359399601783027e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.222    2.018   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.0073562536863157e-01	   -2.0024520845621052e-01	    4.0049041691242104e-01	
Eapp : 	                     2.018	                     2.018	                     2.018	

Elapsed time: 00:00:02.310. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.20e-07	6.20e-07	6.20e-07	6.20e-07	6.20e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.63e-02	9.63e-02	9.63e-02	9.63e-02	9.63e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.57e-04	3.57e-04	3.57e-04	3.57e-04	3.57e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.97e-03	3.97e-03	3.97e-03	3.97e-03	3.97e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.35e-01	8.35e-01	8.35e-01	8.35e-01	8.35e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.10	   0.10	   0.10	   0.10	   0.10		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.83	   0.83	   0.83	   0.83	   0.83		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.20e-07	 6.20e-07	 6.20e-07		(1):H2+2#<->2H#     
   9.63e-02	 9.63e-02	 9.63e-02		(2):N2+2#<->2N#     
   3.57e-04	 3.57e-04	 3.57e-04		(3):N#+H#<->NH#+#   
   3.97e-03	 3.97e-03	 3.97e-03		(4):NH#+H#<->NH2#+# 
   8.35e-01	 8.35e-01	 8.35e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		(2):N2+2#<->2N#     
   0.83	   0.83	   0.83		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.03e-01	-4.03e-01	-4.03e-01	-4.03e-01	-4.03e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-02	-4.97e-02	-4.97e-02	-4.97e-02	-4.97e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.05e-01	-7.05e-01	-7.05e-01	-7.05e-01	-7.05e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.03e-01	-6.03e-01	-6.03e-01	-6.03e-01	-6.03e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.40	  -0.40	  -0.40	  -0.40	  -0.40		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH 
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		Q_NH2
  -0.60	  -0.60	  -0.60	  -0.60	  -0.60		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.03e-01	-4.03e-01	-4.03e-01		Q_H  
  -4.97e-02	-4.97e-02	-4.97e-02		Q_N  
  -1.10e-01	-1.10e-01	-1.10e-01		Q_NH 
  -7.05e-01	-7.05e-01	-7.05e-01		Q_NH2
  -6.03e-01	-6.03e-01	-6.03e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.40	  -0.40	  -0.40		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.11	  -0.11	  -0.11		Q_NH 
  -0.71	  -0.71	  -0.71		Q_NH2
  -0.60	  -0.60	  -0.60		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.89e-01	-3.89e-01	-3.89e-01	-3.89e-01	-3.89e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e-01	-1.15e-01	-1.15e-01	-1.15e-01	-1.15e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		P_H2 
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.89e-01	-3.89e-01	-3.89e-01		P_H2 
  -1.15e-01	-1.15e-01	-1.15e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.39	  -0.39	  -0.39		P_H2
  -0.11	  -0.11	  -0.11		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.104. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.95e-02	-6.95e-02	-6.95e-02	-6.95e-02	-6.95e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.95e-02	-6.95e-02	-6.95e-02		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		E1

    
Progress : [==============================================>>                                                    ]
Ratio    :   148/  315; Percent :  46.98%; Used Time :      00:04:21; Left Time :      00:05:01

D:\CATKINAS\Examples/result_map/par1/data229.mat

Run the sample 230 now @ T/K: 800 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.176. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.619
Elapsed time: 00:00:00.249. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.2793199128e-01
Q_N      =   1.9220844889e-02
Q_NH     =   5.3237057370e-02
Q_NH2    =   4.2911562648e-01
Q_v      =   2.7049447998e-01
P_H2     =   4.7076379155e+02
P_N2     =   1.5692126385e+02
P_NH3    =   1.6361445374e+00
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.1885559144511522e+05     4.1885485350933182e+05     7.3793578340808241e-01     9.9999823820954414e-01    (1):H2+2#<->2H#         1.450    0.448    2.020   1.22e+04   8.06e+06   1.51e-03 
2    :    2.6530638607830415e-01     1.9327791608943320e-02     2.4597859446936080e-01     7.2850834443309628e-02    (2):N2+2#<->2N#         2.359    0.533    2.020   2.31e-02   5.23e+01   4.42e-04 
3    :    7.3120131200205591e+01     7.2628174011266864e+01     4.9195718893872159e-01     9.9327193235482958e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.020   1.67e+04   5.04e+03   3.31e+00 
4    :    1.8838989910159896e+01     1.8347032721221172e+01     4.9195718893872159e-01     9.7388622260085145e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.020   1.55e+03   1.58e+02   9.82e+00 
5    :    5.1739156989700763e-01     2.5434380958286058e-02     4.9195718893872159e-01     4.9158862335830181e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.222    2.020   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.3793578340808241e-01	   -2.4597859446936080e-01	    4.9195718893872159e-01	
Eapp : 	                     2.020	                     2.020	                     2.020	

Elapsed time: 00:00:02.283. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.104. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-07	6.24e-07	6.24e-07	6.24e-07	6.24e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.80e-02	3.80e-02	3.80e-02	3.80e-02	3.80e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.86e-04	2.86e-04	2.86e-04	2.86e-04	2.86e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.75e-03	3.75e-03	3.75e-03	3.75e-03	3.75e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.09e-01	9.09e-01	9.09e-01	9.09e-01	9.09e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.04	   0.04	   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.91	   0.91	   0.91	   0.91	   0.91		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-07	 6.24e-07	 6.24e-07		(1):H2+2#<->2H#     
   3.80e-02	 3.80e-02	 3.80e-02		(2):N2+2#<->2N#     
   2.86e-04	 2.86e-04	 2.86e-04		(3):N#+H#<->NH#+#   
   3.75e-03	 3.75e-03	 3.75e-03		(4):NH#+H#<->NH2#+# 
   9.09e-01	 9.09e-01	 9.09e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.91	   0.91	   0.91		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.34e-01	-4.34e-01	-4.34e-01	-4.34e-01	-4.34e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.66e-02	-3.66e-02	-3.66e-02	-3.66e-02	-3.66e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e-01	-1.01e-01	-1.01e-01	-1.01e-01	-1.01e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.16e-01	-8.16e-01	-8.16e-01	-8.16e-01	-8.16e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.14e-01	-5.14e-01	-5.14e-01	-5.14e-01	-5.14e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.43	  -0.43	  -0.43	  -0.43	  -0.43		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_NH 
  -0.82	  -0.82	  -0.82	  -0.82	  -0.82		Q_NH2
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.34e-01	-4.34e-01	-4.34e-01		Q_H  
  -3.66e-02	-3.66e-02	-3.66e-02		Q_N  
  -1.01e-01	-1.01e-01	-1.01e-01		Q_NH 
  -8.16e-01	-8.16e-01	-8.16e-01		Q_NH2
  -5.14e-01	-5.14e-01	-5.14e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.43	  -0.43	  -0.43		Q_H  
  -0.04	  -0.04	  -0.04		Q_N  
  -0.10	  -0.10	  -0.10		Q_NH 
  -0.82	  -0.82	  -0.82		Q_NH2
  -0.51	  -0.51	  -0.51		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.56e-01	-3.56e-01	-3.56e-01	-3.56e-01	-3.56e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.12e-02	-4.12e-02	-4.12e-02	-4.12e-02	-4.12e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.36	  -0.36	  -0.36	  -0.36	  -0.36		P_H2 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.56e-01	-3.56e-01	-3.56e-01		P_H2 
  -4.12e-02	-4.12e-02	-4.12e-02		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.36	  -0.36	  -0.36		P_H2
  -0.04	  -0.04	  -0.04		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.78e-01	-1.78e-01	-1.78e-01	-1.78e-01	-1.78e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e-01	-1.78e-01	-1.78e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		E1

    
Progress : [=====================================================>>                                             ]
Ratio    :   170/  315; Percent :  53.96%; Used Time :      00:04:59; Left Time :      00:04:20

D:\CATKINAS\Examples/result_map/par1/data230.mat

Run the sample 231 now @ T/K: 800 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.3229  -1.8325  -1.9441 
       G  -1.1705  -1.6766  -2.1934 
       H   0.1524   0.1559  -0.2492 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1520   0.1614   0.2260 
     TdS   1.3229   1.8325   1.9441 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    1.913    0.801   -1.112   -0.951   -0.166   -1.913    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.450    1.002    0.448    1.22e+04   8.06e+06   1.51e-03    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.359    1.826    0.533    2.31e-02   5.23e+01   4.42e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.67e+04   5.04e+03   3.31e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.55e+03   1.58e+02   9.82e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.206   -0.222    5.29e+00   2.12e-01   2.49e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.953 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.601

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.2361e+00, norm(slop): 9.0670e+00; Elapsed time: 00:00:00.774;
  try time: 02, ydiff: 2.2271e+00, norm(slop): 8.6202e+00; Elapsed time: 00:00:00.722;
  try time: 03, ydiff: 2.2196e+00, norm(slop): 5.9905e+00; Elapsed time: 00:00:00.801;
  try time: 04, ydiff: 1.9935e+00, norm(slop): 4.9995e+00; Elapsed time: 00:00:00.443;
  try time: 05, ydiff: 1.9821e+00, norm(slop): 3.2651e+00; Elapsed time: 00:00:00.543;
  try time: 06, ydiff: 1.9960e+00, norm(slop): 1.7413e+00; Elapsed time: 00:00:00.505;
  try time: 07, ydiff: 1.0751e+00, norm(slop): 1.0356e+00; Elapsed time: 00:00:00.448;
  try time: 08, ydiff: 2.9283e+00, norm(slop): 8.7629e-01; Elapsed time: 00:00:00.653;
  try time: 09, ydiff: 1.1912e-01, norm(slop): 4.3270e-04; Elapsed time: 00:00:00.975;
  try time: 10, ydiff: 2.8290e-11, norm(slop): 1.5958e-11; Elapsed time: 00:00:05.088;
Elapsed time: 00:00:00.197. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.4220847997e-01
Q_N      =   1.3404909242e-02
Q_NH     =   4.6585433005e-02
Q_NH2    =   4.6963395376e-01
Q_v      =   2.2816722403e-01
P_H2     =   7.4710475700e+02
P_N2     =   2.4903491900e+02
P_NH3    =   1.9301620031e+00
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.7296877578624489e+05     4.7296790524236730e+05     8.7054387760175567e-01     9.9999815940518244e-01    (1):H2+2#<->2H#         1.450    0.448    2.025   1.22e+04   8.06e+06   1.51e-03 
2    :    2.9958209749283204e-01     9.4008049589135150e-03     2.9018129253391856e-01     3.1379728754113698e-02    (2):N2+2#<->2N#         2.359    0.533    2.025   2.31e-02   5.23e+01   4.42e-04 
3    :    5.4189160813870735e+01     5.3608798228802897e+01     5.8036258506783711e-01     9.8929006140063191e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.025   1.67e+04   5.04e+03   3.31e+00 
4    :    1.7517727542366732e+01     1.6937364957298897e+01     5.8036258506783711e-01     9.6686998449632089e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.025   1.55e+03   1.58e+02   9.82e+00 
5    :    6.0171185217009870e-01     2.1349267102261562e-02     5.8036258506783711e-01     3.5480881796269341e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.222    2.025   5.29e+00   2.12e-01   2.49e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.7054387760175567e-01	   -2.9018129253391856e-01	    5.8036258506783711e-01	
Eapp : 	                     2.025	                     2.025	                     2.025	

Elapsed time: 00:00:13.079. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.32e-07	6.32e-07	6.32e-07	6.32e-07	6.32e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.98e-02	-1.98e-02	-1.98e-02	-1.98e-02	-1.98e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.63e-04	2.63e-04	2.63e-04	2.63e-04	2.63e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.78e-03	3.78e-03	3.78e-03	3.78e-03	3.78e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.78e-01	9.78e-01	9.78e-01	9.78e-01	9.78e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.98	   0.98	   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.32e-07	 6.32e-07	 6.32e-07		(1):H2+2#<->2H#     
  -1.98e-02	-1.98e-02	-1.98e-02		(2):N2+2#<->2N#     
   2.63e-04	 2.63e-04	 2.63e-04		(3):N#+H#<->NH#+#   
   3.78e-03	 3.78e-03	 3.78e-03		(4):NH#+H#<->NH2#+# 
   9.78e-01	 9.78e-01	 9.78e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.66e-01	-4.66e-01	-4.66e-01	-4.66e-01	-4.66e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.58e-02	-2.58e-02	-2.58e-02	-2.58e-02	-2.58e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.97e-02	-8.97e-02	-8.97e-02	-8.97e-02	-8.97e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.04e-01	-9.04e-01	-9.04e-01	-9.04e-01	-9.04e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.39e-01	-4.39e-01	-4.39e-01	-4.39e-01	-4.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -0.90	  -0.90	  -0.90	  -0.90	  -0.90		Q_NH2
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.66e-01	-4.66e-01	-4.66e-01		Q_H  
  -2.58e-02	-2.58e-02	-2.58e-02		Q_N  
  -8.97e-02	-8.97e-02	-8.97e-02		Q_NH 
  -9.04e-01	-9.04e-01	-9.04e-01		Q_NH2
  -4.39e-01	-4.39e-01	-4.39e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -0.90	  -0.90	  -0.90		Q_NH2
  -0.44	  -0.44	  -0.44		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.45e-01	-3.45e-01	-3.45e-01	-3.45e-01	-3.45e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.05e-02	2.05e-02	2.05e-02	2.05e-02	2.05e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		P_H2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.45e-01	-3.45e-01	-3.45e-01		P_H2 
   2.05e-02	 2.05e-02	 2.05e-02		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.34	  -0.34	  -0.34		P_H2
   0.02	   0.02	   0.02		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.72e-01	-2.72e-01	-2.72e-01	-2.72e-01	-2.72e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.72e-01	-2.72e-01	-2.72e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		E1

    
Progress : [==>>                                                                                                ]
Ratio    :     8/  315; Percent :   2.53%; Used Time :      00:00:25; Left Time :      00:16:19

D:\CATKINAS\Examples/result_map/par1/data231.mat

Run the sample 232 now @ T/K: 850 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.459. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.5171365624e-03
Q_N      =   1.6865041524e-03
Q_NH     =   3.4181551070e-05
Q_NH2    =   1.9284673721e-06
Q_v      =   9.9176024927e-01
P_H2     =   7.4998782579e-02
P_N2     =   2.4999594193e-02
P_NH3    =   8.1161409882e-07
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.5584179658618973e+02     8.5584179624166723e+02     3.4452246638204052e-07     9.9999999959744612e-01    (1):H2+2#<->2H#         1.549    0.546    1.917   1.16e+04   2.02e+07   5.76e-04 
2    :    7.5105375693213785e-04     7.5093891611001048e-04     1.1484082212734684e-07     9.9984709373854086e-01    (2):N2+2#<->2N#         2.490    0.664    1.917   3.05e-02   2.64e+02   1.16e-04 
3    :    6.5949619294549910e-01     6.5949596326385485e-01     2.2968164425469369e-07     9.9999965173166017e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.917   6.00e+04   1.95e+04   3.08e+00 
4    :    1.4297744959862061e-03     1.4295448143419513e-03     2.2968164425469369e-07     9.9983935813311853e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.917   6.42e+03   7.47e+02   8.59e+00 
5    :    3.8392145118381587e-07     1.5423980692912221e-07     2.2968164425469369e-07     4.0174834319240599e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.917   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.4452246638204052e-07	   -1.1484082212734684e-07	    2.2968164425469369e-07	
Eapp : 	                     1.917	                     1.917	                     1.917	

Elapsed time: 00:00:01.822. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.02e-10	6.02e-10	6.02e-10	6.02e-10	6.02e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.63e-05	7.63e-05	7.63e-05	7.63e-05	7.63e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.48e-07	3.48e-07	3.48e-07	3.48e-07	3.48e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.61e-04	1.61e-04	1.61e-04	1.61e-04	1.61e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.98e-01	5.98e-01	5.98e-01	5.98e-01	5.98e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.02e-10	 6.02e-10	 6.02e-10		(1):H2+2#<->2H#     
   7.63e-05	 7.63e-05	 7.63e-05		(2):N2+2#<->2N#     
   3.48e-07	 3.48e-07	 3.48e-07		(3):N#+H#<->NH#+#   
   1.61e-04	 1.61e-04	 1.61e-04		(4):NH#+H#<->NH2#+# 
   5.98e-01	 5.98e-01	 5.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.80e-03	-7.80e-03	-7.80e-03	-7.80e-03	-7.80e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.103. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.02e-03	-2.02e-03	-2.02e-03	-2.02e-03	-2.02e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.09e-05	-4.09e-05	-4.09e-05	-4.09e-05	-4.09e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.31e-06	-2.31e-06	-2.31e-06	-2.31e-06	-2.31e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.80e-03	-7.80e-03	-7.80e-03		Q_H  
  -2.02e-03	-2.02e-03	-2.02e-03		Q_N  
  -4.09e-05	-4.09e-05	-4.09e-05		Q_NH 
  -2.31e-06	-2.31e-06	-2.31e-06		Q_NH2
  -1.19e+00	-1.19e+00	-1.19e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.19	  -1.19	  -1.19		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.48e-01	3.48e-01	3.48e-01	3.48e-01	3.48e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.48e-01	 3.48e-01	 3.48e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [===================================================>>                                               ]
Ratio    :   163/  315; Percent :  51.74%; Used Time :      00:04:46; Left Time :      00:04:32

D:\CATKINAS\Examples/result_map/par1/data232.mat

Run the sample 233 now @ T/K: 850 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.415. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.1869817552e-03
Q_N      =   2.1185314047e-03
Q_NH     =   5.4055155596e-05
Q_NH2    =   3.8391704115e-06
Q_v      =   9.8963659251e-01
P_H2     =   1.1886393958e-01
P_N2     =   3.9621313192e-02
P_NH3    =   2.0332404268e-06
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3506023297891095e+03     1.3506023289260181e+03     8.6309122474845597e-07     9.9999999936095829e-01    (1):H2+2#<->2H#         1.549    0.546    1.919   1.16e+04   2.02e+07   5.76e-04 
2    :    1.1852365214641088e-03     1.1849488243891927e-03     2.8769707491615199e-07     9.9975726610705451e-01    (2):N2+2#<->2N#         2.490    0.664    1.919   3.05e-02   2.64e+02   1.16e-04 
3    :    1.0407029495480031e+00     1.0407023741538532e+00     5.7539414983230398e-07     9.9999944711009991e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.919   6.00e+04   1.95e+04   3.08e+00 
4    :    2.8404026088047936e-03     2.8398272146549614e-03     5.7539414983230398e-07     9.9979742514386916e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.919   6.42e+03   7.47e+02   8.59e+00 
5    :    9.6013980327628816e-07     3.8474565344398419e-07     5.7539414983230398e-07     4.0071836635781094e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.919   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.6309122474845597e-07	   -2.8769707491615199e-07	    5.7539414983230398e-07	
Eapp : 	                     1.919	                     1.919	                     1.919	

Elapsed time: 00:00:01.749. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.55e-10	9.55e-10	9.55e-10	9.55e-10	9.55e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.21e-04	1.21e-04	1.21e-04	1.21e-04	1.21e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.53e-07	5.53e-07	5.53e-07	5.53e-07	5.53e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.03e-04	2.03e-04	2.03e-04	2.03e-04	2.03e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.99e-01	5.99e-01	5.99e-01	5.99e-01	5.99e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.55e-10	 9.55e-10	 9.55e-10		(1):H2+2#<->2H#     
   1.21e-04	 1.21e-04	 1.21e-04		(2):N2+2#<->2N#     
   5.53e-07	 5.53e-07	 5.53e-07		(3):N#+H#<->NH#+#   
   2.03e-04	 2.03e-04	 2.03e-04		(4):NH#+H#<->NH2#+# 
   5.99e-01	 5.99e-01	 5.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.81e-03	-9.81e-03	-9.81e-03	-9.81e-03	-9.81e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.54e-03	-2.54e-03	-2.54e-03	-2.54e-03	-2.54e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.48e-05	-6.48e-05	-6.48e-05	-6.48e-05	-6.48e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.60e-06	-4.60e-06	-4.60e-06	-4.60e-06	-4.60e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.81e-03	-9.81e-03	-9.81e-03		Q_H  
  -2.54e-03	-2.54e-03	-2.54e-03		Q_N  
  -6.48e-05	-6.48e-05	-6.48e-05		Q_NH 
  -4.60e-06	-4.60e-06	-4.60e-06		Q_NH2
  -1.19e+00	-1.19e+00	-1.19e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.19	  -1.19	  -1.19		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.48e-01	3.48e-01	3.48e-01	3.48e-01	3.48e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.48e-01	 3.48e-01	 3.48e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [========================>>                                                                          ]
Ratio    :    78/  315; Percent :  24.76%; Used Time :      00:02:28; Left Time :      00:07:41

D:\CATKINAS\Examples/result_map/par1/data233.mat

Run the sample 234 now @ T/K: 850 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.412. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0278933635e-02
Q_N      =   2.6596723481e-03
Q_NH     =   8.5433260912e-05
Q_NH2    =   7.6383755072e-06
Q_v      =   9.8696832238e-01
P_H2     =   1.8838384742e-01
P_N2     =   6.2794615805e-02
P_NH3    =   5.0899648181e-06
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1290015312772603e+03     2.1290015291166187e+03     2.1606416589898908e-06     9.9999999898513847e-01    (1):H2+2#<->2H#         1.549    0.546    1.921   1.16e+04   2.02e+07   5.76e-04 
2    :    1.8683296433501888e-03     1.8676094294638589e-03     7.2021388632996367e-07     9.9961451455373873e-01    (2):N2+2#<->2N#         2.490    0.664    1.921   3.05e-02   2.64e+02   1.16e-04 
3    :    1.6403792112189515e+00     1.6403777707911786e+00     1.4404277726599273e-06     9.9999912189342388e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.921   6.00e+04   1.95e+04   3.08e+00 
4    :    5.6362987404824675e-03     5.6348583127098072e-03     1.4404277726599273e-06     9.9974443729138873e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.921   6.42e+03   7.47e+02   8.59e+00 
5    :    2.3984039375821928e-06     9.5797616492226547e-07     1.4404277726599273e-06     3.9942236164271466e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.921   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1606416589898908e-06	   -7.2021388632996367e-07	    1.4404277726599273e-06	
Eapp : 	                     1.921	                     1.921	                     1.921	

Elapsed time: 00:00:01.816. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.52e-09	1.52e-09	1.52e-09	1.52e-09	1.52e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.92e-04	1.92e-04	1.92e-04	1.92e-04	1.92e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.78e-07	8.78e-07	8.78e-07	8.78e-07	8.78e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.55e-04	2.55e-04	2.55e-04	2.55e-04	2.55e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.00e-01	6.00e-01	6.00e-01	6.00e-01	6.00e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.52e-09	 1.52e-09	 1.52e-09		(1):H2+2#<->2H#     
   1.92e-04	 1.92e-04	 1.92e-04		(2):N2+2#<->2N#     
   8.78e-07	 8.78e-07	 8.78e-07		(3):N#+H#<->NH#+#   
   2.55e-04	 2.55e-04	 2.55e-04		(4):NH#+H#<->NH2#+# 
   6.00e-01	 6.00e-01	 6.00e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.23e-02	-1.23e-02	-1.23e-02	-1.23e-02	-1.23e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.20e-03	-3.20e-03	-3.20e-03	-3.20e-03	-3.20e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e-04	-1.03e-04	-1.03e-04	-1.03e-04	-1.03e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.18e-06	-9.18e-06	-9.18e-06	-9.18e-06	-9.18e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.23e-02	-1.23e-02	-1.23e-02		Q_H  
  -3.20e-03	-3.20e-03	-3.20e-03		Q_N  
  -1.03e-04	-1.03e-04	-1.03e-04		Q_NH 
  -9.18e-06	-9.18e-06	-9.18e-06		Q_NH2
  -1.19e+00	-1.19e+00	-1.19e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.19	  -1.19	  -1.19		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.47e-01	3.47e-01	3.47e-01	3.47e-01	3.47e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.47e-01	 3.47e-01	 3.47e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [======================================================================>>                            ]
Ratio    :   222/  315; Percent :  70.47%; Used Time :      00:06:22; Left Time :      00:02:43

D:\CATKINAS\Examples/result_map/par1/data234.mat

Run the sample 235 now @ T/K: 850 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.393. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.2896319958e-02
Q_N      =   3.3365417090e-03
Q_NH     =   1.3492427443e-04
Q_NH2    =   1.5185528471e-05
Q_v      =   9.8361702853e-01
P_H2     =   2.9856128244e-01
P_N2     =   9.9520427482e-02
P_NH3    =   1.2730311998e-05
Elapsed time: 00:00:00.119. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.3512856640480327e+03     3.3512856586441362e+03     5.4038963761089458e-06     9.9999999838751541e-01    (1):H2+2#<->2H#         1.549    0.546    1.924   1.16e+04   2.02e+07   5.76e-04 
2    :    2.9409590634343467e-03     2.9391577646423104e-03     1.8012987920363151e-06     9.9938751313663887e-01    (2):N2+2#<->2N#         2.490    0.664    1.924   3.05e-02   2.64e+02   1.16e-04 
3    :    2.5818464755686379e+00     2.5818428729710536e+00     3.6025975840726303e-06     9.9999860464298784e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.924   6.00e+04   1.95e+04   3.08e+00 
4    :    1.1167985700752527e-02     1.1164383103168455e-02     3.6025975840726303e-06     9.9967741742507510e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.924   6.42e+03   7.47e+02   8.59e+00 
5    :    5.9823107892188322e-06     2.3797132051462019e-06     3.6025975840726303e-06     3.9779163754495339e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.924   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.4038963761089458e-06	   -1.8012987920363151e-06	    3.6025975840726303e-06	
Eapp : 	                     1.924	                     1.924	                     1.924	

Elapsed time: 00:00:01.763. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.40e-09	2.40e-09	2.40e-09	2.40e-09	2.40e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.05e-04	3.05e-04	3.05e-04	3.05e-04	3.05e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.39e-06	1.39e-06	1.39e-06	1.39e-06	1.39e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.22e-04	3.22e-04	3.22e-04	3.22e-04	3.22e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.02e-01	6.02e-01	6.02e-01	6.02e-01	6.02e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.40e-09	 2.40e-09	 2.40e-09		(1):H2+2#<->2H#     
   3.05e-04	 3.05e-04	 3.05e-04		(2):N2+2#<->2N#     
   1.39e-06	 1.39e-06	 1.39e-06		(3):N#+H#<->NH#+#   
   3.22e-04	 3.22e-04	 3.22e-04		(4):NH#+H#<->NH2#+# 
   6.02e-01	 6.02e-01	 6.02e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.55e-02	-1.55e-02	-1.55e-02	-1.55e-02	-1.55e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.02e-03	-4.02e-03	-4.02e-03	-4.02e-03	-4.02e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.63e-04	-1.63e-04	-1.63e-04	-1.63e-04	-1.63e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.104. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.83e-05	-1.83e-05	-1.83e-05	-1.83e-05	-1.83e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.55e-02	-1.55e-02	-1.55e-02		Q_H  
  -4.02e-03	-4.02e-03	-4.02e-03		Q_N  
  -1.63e-04	-1.63e-04	-1.63e-04		Q_NH 
  -1.83e-05	-1.83e-05	-1.83e-05		Q_NH2
  -1.19e+00	-1.19e+00	-1.19e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.19	  -1.19	  -1.19		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.099. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.47e-01	3.47e-01	3.47e-01	3.47e-01	3.47e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.47e-01	 3.47e-01	 3.47e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [==============================================================================================>>    ]
Ratio    :   297/  315; Percent :  94.28%; Used Time :      00:08:26; Left Time :      00:00:31

D:\CATKINAS\Examples/result_map/par1/data235.mat

Run the sample 236 now @ T/K: 850 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.399. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6165758654e-02
Q_N      =   4.1816563803e-03
Q_NH     =   2.1287934021e-04
Q_NH2    =   3.0159800298e-05
Q_v      =   9.7940954583e-01
P_H2     =   4.7317030637e-01
P_N2     =   1.5772343546e-01
P_NH3    =   3.1801324691e-05
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.2658930179308554e+03     5.2658930044314948e+03     1.3499359896058301e-05     9.9999999743645385e-01    (1):H2+2#<->2H#         1.549    0.546    1.928   1.16e+04   2.02e+07   5.76e-04 
2    :    4.6211446443669771e-03     4.6166448577349573e-03     4.4997866320194338e-06     9.9902626146153972e-01    (2):N2+2#<->2N#         2.490    0.664    1.928   3.05e-02   2.64e+02   1.16e-04 
3    :    4.0561358292028773e+00     4.0561268296296138e+00     8.9995732640388676e-06     9.9999778124460248e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.928   6.00e+04   1.95e+04   3.08e+00 
4    :    2.2087601831043770e-02     2.2078602257779734e-02     8.9995732640388676e-06     9.9959255091010424e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.928   6.42e+03   7.47e+02   8.59e+00 
5    :    1.4893535808560084e-05     5.8939625445212161e-06     8.9995732640388676e-06     3.9573964304256426e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.928   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3499359896058301e-05	   -4.4997866320194338e-06	    8.9995732640388676e-06	
Eapp : 	                     1.928	                     1.928	                     1.928	

Elapsed time: 00:00:01.859. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.82e-09	3.82e-09	3.82e-09	3.82e-09	3.82e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.84e-04	4.84e-04	4.84e-04	4.84e-04	4.84e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.22e-06	2.22e-06	2.22e-06	2.22e-06	2.22e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.07e-04	4.07e-04	4.07e-04	4.07e-04	4.07e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.04e-01	6.04e-01	6.04e-01	6.04e-01	6.04e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.82e-09	 3.82e-09	 3.82e-09		(1):H2+2#<->2H#     
   4.84e-04	 4.84e-04	 4.84e-04		(2):N2+2#<->2N#     
   2.22e-06	 2.22e-06	 2.22e-06		(3):N#+H#<->NH#+#   
   4.07e-04	 4.07e-04	 4.07e-04		(4):NH#+H#<->NH2#+# 
   6.04e-01	 6.04e-01	 6.04e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.95e-02	-1.95e-02	-1.95e-02	-1.95e-02	-1.95e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.06e-03	-5.06e-03	-5.06e-03	-5.06e-03	-5.06e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.57e-04	-2.57e-04	-2.57e-04	-2.57e-04	-2.57e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.65e-05	-3.65e-05	-3.65e-05	-3.65e-05	-3.65e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.95e-02	-1.95e-02	-1.95e-02		Q_H  
  -5.06e-03	-5.06e-03	-5.06e-03		Q_N  
  -2.57e-04	-2.57e-04	-2.57e-04		Q_NH 
  -3.65e-05	-3.65e-05	-3.65e-05		Q_NH2
  -1.18e+00	-1.18e+00	-1.18e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.18	  -1.18	  -1.18		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.47e-01	3.47e-01	3.47e-01	3.47e-01	3.47e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.47e-01	 3.47e-01	 3.47e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [>>                                                                                                  ]
Ratio    :     1/  315; Percent :   0.31%; Used Time :      00:00:13; Left Time :      00:08:40

D:\CATKINAS\Examples/result_map/par1/data236.mat

Run the sample 237 now @ T/K: 850 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.372. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.0241176690e-02
Q_N      =   5.2343516854e-03
Q_NH     =   3.3545551865e-04
Q_NH2    =   5.9823327471e-05
Q_v      =   9.7412919278e-01
P_H2     =   7.4988102098e-01
P_N2     =   2.4996034033e-01
P_NH3    =   7.9319346831e-05
Elapsed time: 00:00:00.134. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.2556517136824750e+03     8.2556516800121663e+03     3.3670308391069329e-05     9.9999999592154443e-01    (1):H2+2#<->2H#         1.549    0.546    1.932   1.16e+04   2.02e+07   5.76e-04 
2    :    7.2448415819570617e-03     7.2336181458267056e-03     1.1223436130356443e-05     9.9845083760584796e-01    (2):N2+2#<->2N#         2.490    0.664    1.932   3.05e-02   2.64e+02   1.16e-04 
3    :    6.3572122441407437e+00     6.3571897972684832e+00     2.2446872260712886e-05     9.9999646906986916e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.932   6.00e+04   1.95e+04   3.08e+00 
4    :    4.3580243791975615e-02     4.3557796919714904e-02     2.2446872260712886e-05     9.9948493008970163e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.932   6.42e+03   7.47e+02   8.59e+00 
5    :    3.6989595587801403e-05     1.4542723327088513e-05     2.2446872260712886e-05     3.9315713232302762e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.932   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3670308391069329e-05	   -1.1223436130356443e-05	    2.2446872260712886e-05	
Eapp : 	                     1.932	                     1.932	                     1.932	

Elapsed time: 00:00:01.931. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.06e-09	6.06e-09	6.06e-09	6.06e-09	6.06e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.70e-04	7.70e-04	7.70e-04	7.70e-04	7.70e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.53e-06	3.53e-06	3.53e-06	3.53e-06	3.53e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.14e-04	5.14e-04	5.14e-04	5.14e-04	5.14e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.06e-01	6.06e-01	6.06e-01	6.06e-01	6.06e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.06e-09	 6.06e-09	 6.06e-09		(1):H2+2#<->2H#     
   7.70e-04	 7.70e-04	 7.70e-04		(2):N2+2#<->2N#     
   3.53e-06	 3.53e-06	 3.53e-06		(3):N#+H#<->NH#+#   
   5.14e-04	 5.14e-04	 5.14e-04		(4):NH#+H#<->NH2#+# 
   6.06e-01	 6.06e-01	 6.06e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.46e-02	-2.46e-02	-2.46e-02	-2.46e-02	-2.46e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.36e-03	-6.36e-03	-6.36e-03	-6.36e-03	-6.36e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.07e-04	-4.07e-04	-4.07e-04	-4.07e-04	-4.07e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.26e-05	-7.26e-05	-7.26e-05	-7.26e-05	-7.26e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.46e-02	-2.46e-02	-2.46e-02		Q_H  
  -6.36e-03	-6.36e-03	-6.36e-03		Q_N  
  -4.07e-04	-4.07e-04	-4.07e-04		Q_NH 
  -7.26e-05	-7.26e-05	-7.26e-05		Q_NH2
  -1.18e+00	-1.18e+00	-1.18e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.18	  -1.18	  -1.18		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.97e-01	-4.97e-01	-4.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.47e-01	3.47e-01	3.47e-01	3.47e-01	3.47e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.47e-01	 3.47e-01	 3.47e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [>>                                                                                                  ]
Ratio    :     2/  315; Percent :   0.63%; Used Time :      00:00:13; Left Time :      00:36:44

D:\CATKINAS\Examples/result_map/par1/data237.mat

Run the sample 238 now @ T/K: 850 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.389. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.5307692762e-02
Q_N      =   6.5415407719e-03
Q_NH     =   5.2775399110e-04
Q_NH2    =   1.1846446030e-04
Q_v      =   9.6750454801e-01
P_H2     =   1.1883737351e+00
P_N2     =   3.9612457837e-01
P_NH3    =   1.9743951596e-04
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2905800839829360e+04     1.2905800756018165e+04     8.3811196846523132e-05     9.9999999350592828e-01    (1):H2+2#<->2H#         1.549    0.546    1.937   1.16e+04   2.02e+07   5.76e-04 
2    :    1.1325633131771951e-02     1.1297696066156444e-02     2.7937065615507711e-05     9.9753328884218084e-01    (2):N2+2#<->2N#         2.490    0.664    1.937   3.05e-02   2.64e+02   1.16e-04 
3    :    9.9334626378633892e+00     9.9334067637321581e+00     5.5874131231015421e-05     9.9999437516067979e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.937   6.00e+04   1.95e+04   3.08e+00 
4    :    8.5724120534066486e-02     8.5668246402835477e-02     5.5874131231015421e-05     9.9934820992174767e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.937   6.42e+03   7.47e+02   8.59e+00 
5    :    9.1582795374290130e-05     3.5708664143274702e-05     5.5874131231015421e-05     3.8990581142819247e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.937   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.3811196846523132e-05	   -2.7937065615507711e-05	    5.5874131231015421e-05	
Eapp : 	                     1.937	                     1.937	                     1.937	

Elapsed time: 00:00:01.841. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.62e-09	9.62e-09	9.62e-09	9.62e-09	9.62e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.22e-03	1.22e-03	1.22e-03	1.22e-03	1.22e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.61e-06	5.61e-06	5.61e-06	5.61e-06	5.61e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.51e-04	6.51e-04	6.51e-04	6.51e-04	6.51e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.09e-01	6.09e-01	6.09e-01	6.09e-01	6.09e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.62e-09	 9.62e-09	 9.62e-09		(1):H2+2#<->2H#     
   1.22e-03	 1.22e-03	 1.22e-03		(2):N2+2#<->2N#     
   5.61e-06	 5.61e-06	 5.61e-06		(3):N#+H#<->NH#+#   
   6.51e-04	 6.51e-04	 6.51e-04		(4):NH#+H#<->NH2#+# 
   6.09e-01	 6.09e-01	 6.09e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.09e-02	-3.09e-02	-3.09e-02	-3.09e-02	-3.09e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.99e-03	-7.99e-03	-7.99e-03	-7.99e-03	-7.99e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.44e-04	-6.44e-04	-6.44e-04	-6.44e-04	-6.44e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.45e-04	-1.45e-04	-1.45e-04	-1.45e-04	-1.45e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.09e-02	-3.09e-02	-3.09e-02		Q_H  
  -7.99e-03	-7.99e-03	-7.99e-03		Q_N  
  -6.44e-04	-6.44e-04	-6.44e-04		Q_NH 
  -1.45e-04	-1.45e-04	-1.45e-04		Q_NH2
  -1.18e+00	-1.18e+00	-1.18e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.18	  -1.18	  -1.18		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.46e-01	3.46e-01	3.46e-01	3.46e-01	3.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.46e-01	 3.46e-01	 3.46e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [=======>>                                                                                           ]
Ratio    :    23/  315; Percent :   7.30%; Used Time :      00:00:57; Left Time :      00:12:22

D:\CATKINAS\Examples/result_map/par1/data238.mat

Run the sample 239 now @ T/K: 850 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.380. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.1584622454e-02
Q_N      =   8.1580070720e-03
Q_NH     =   8.2852085522e-04
Q_NH2    =   2.3407427750e-04
Q_v      =   9.5919477534e-01
P_H2     =   1.8831795990e+00
P_N2     =   6.2772653299e-01
P_NH3    =   4.9014977741e-04
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0101628084830500e+04     2.0101627876766583e+04     2.0806391911313245e-04     9.9999998964939962e-01    (1):H2+2#<->2H#         1.549    0.546    1.944   1.16e+04   2.02e+07   5.76e-04 
2    :    1.7640413629932013e-02     1.7571058990227637e-02     6.9354639704377483e-05     9.9606842327173684e-01    (2):N2+2#<->2N#         2.490    0.664    1.944   3.05e-02   2.64e+02   1.16e-04 
3    :    1.5460652681499925e+01     1.5460513972220516e+01     1.3870927940875497e-04     9.9999102823908759e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.944   6.00e+04   1.95e+04   3.08e+00 
4    :    1.6795699398830780e-01     1.6781828470889906e-01     1.3870927940875497e-04     9.9917413811646083e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.944   6.42e+03   7.47e+02   8.59e+00 
5    :    2.2584092460177052e-04     8.7131645193015553e-05     1.3870927940875497e-04     3.8580981434899986e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.944   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0806391911313245e-04	   -6.9354639704377483e-05	    1.3870927940875497e-04	
Eapp : 	                     1.944	                     1.944	                     1.944	

Elapsed time: 00:00:01.756. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e-08	1.53e-08	1.53e-08	1.53e-08	1.53e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.95e-03	1.95e-03	1.95e-03	1.95e-03	1.95e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.94e-06	8.94e-06	8.94e-06	8.94e-06	8.94e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.23e-04	8.23e-04	8.23e-04	8.23e-04	8.23e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.12e-01	6.12e-01	6.12e-01	6.12e-01	6.12e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e-08	 1.53e-08	 1.53e-08		(1):H2+2#<->2H#     
   1.95e-03	 1.95e-03	 1.95e-03		(2):N2+2#<->2N#     
   8.94e-06	 8.94e-06	 8.94e-06		(3):N#+H#<->NH#+#   
   8.23e-04	 8.23e-04	 8.23e-04		(4):NH#+H#<->NH2#+# 
   6.12e-01	 6.12e-01	 6.12e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.88e-02	-3.88e-02	-3.88e-02	-3.88e-02	-3.88e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e-02	-1.00e-02	-1.00e-02	-1.00e-02	-1.00e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.02e-03	-1.02e-03	-1.02e-03	-1.02e-03	-1.02e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.88e-04	-2.88e-04	-2.88e-04	-2.88e-04	-2.88e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.88e-02	-3.88e-02	-3.88e-02		Q_H  
  -1.00e-02	-1.00e-02	-1.00e-02		Q_N  
  -1.02e-03	-1.02e-03	-1.02e-03		Q_NH 
  -2.88e-04	-2.88e-04	-2.88e-04		Q_NH2
  -1.18e+00	-1.18e+00	-1.18e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.18	  -1.18	  -1.18		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.95e-01	-4.95e-01	-4.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.46e-01	3.46e-01	3.46e-01	3.46e-01	3.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.46e-01	 3.46e-01	 3.46e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [====>>                                                                                              ]
Ratio    :    14/  315; Percent :   4.44%; Used Time :      00:00:36; Left Time :      00:13:26

D:\CATKINAS\Examples/result_map/par1/data239.mat

Run the sample 240 now @ T/K: 850 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.379. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.9326224468e-02
Q_N      =   1.0145641825e-02
Q_NH     =   1.2970269974e-03
Q_NH2    =   4.6116369264e-04
Q_v      =   9.4876994302e-01
P_H2     =   2.9839850604e+00
P_N2     =   9.9466168681e-01
P_NH3    =   1.2124791304e-03
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.1163366256138670e+04     3.1163365741452813e+04     5.1468586001146197e-04     9.9999998348426622e-01    (1):H2+2#<->2H#         1.549    0.546    1.952   1.16e+04   2.02e+07   5.76e-04 
2    :    2.7347768476236208e-02     2.7176206522899055e-02     1.7156195333715396e-04     9.9372665621744483e-01    (2):N2+2#<->2N#         2.490    0.664    1.952   3.05e-02   2.64e+02   1.16e-04 
3    :    2.3940313684390105e+01     2.3939970560483431e+01     3.4312390667430793e-04     9.9998566752670004e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.952   6.00e+04   1.95e+04   3.08e+00 
4    :    3.2737855557642870e-01     3.2703543166975441e-01     3.4312390667430793e-04     9.9895190475726137e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.952   6.42e+03   7.47e+02   8.59e+00 
5    :    5.5400109541999952e-04     2.1087718874569162e-04     3.4312390667430793e-04     3.8064399238384411e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.952   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.1468586001146197e-04	   -1.7156195333715396e-04	    3.4312390667430793e-04	
Eapp : 	                     1.952	                     1.952	                     1.952	

Elapsed time: 00:00:01.787. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.42e-08	2.42e-08	2.42e-08	2.42e-08	2.42e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.10e-03	3.10e-03	3.10e-03	3.10e-03	3.10e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.42e-05	1.42e-05	1.42e-05	1.42e-05	1.42e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.04e-03	1.04e-03	1.04e-03	1.04e-03	1.04e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.16e-01	6.16e-01	6.16e-01	6.16e-01	6.16e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.42e-08	 2.42e-08	 2.42e-08		(1):H2+2#<->2H#     
   3.10e-03	 3.10e-03	 3.10e-03		(2):N2+2#<->2N#     
   1.42e-05	 1.42e-05	 1.42e-05		(3):N#+H#<->NH#+#   
   1.04e-03	 1.04e-03	 1.04e-03		(4):NH#+H#<->NH2#+# 
   6.16e-01	 6.16e-01	 6.16e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.88e-02	-4.88e-02	-4.88e-02	-4.88e-02	-4.88e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e-02	-1.26e-02	-1.26e-02	-1.26e-02	-1.26e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.61e-03	-1.61e-03	-1.61e-03	-1.61e-03	-1.61e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.72e-04	-5.72e-04	-5.72e-04	-5.72e-04	-5.72e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.88e-02	-4.88e-02	-4.88e-02		Q_H  
  -1.26e-02	-1.26e-02	-1.26e-02		Q_N  
  -1.61e-03	-1.61e-03	-1.61e-03		Q_NH 
  -5.72e-04	-5.72e-04	-5.72e-04		Q_NH2
  -1.18e+00	-1.18e+00	-1.18e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.18	  -1.18	  -1.18		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.94e-01	-4.94e-01	-4.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.45e-01	3.45e-01	3.45e-01	3.45e-01	3.45e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.45e-01	 3.45e-01	 3.45e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [==========================>>                                                                        ]
Ratio    :    83/  315; Percent :  26.34%; Used Time :      00:02:37; Left Time :      00:07:30

D:\CATKINAS\Examples/result_map/par1/data240.mat

Run the sample 241 now @ T/K: 850 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.363. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.8817697330e-02
Q_N      =   1.2570537690e-02
Q_NH     =   2.0227693566e-03
Q_NH2    =   9.0501428951e-04
Q_v      =   9.3568398133e-01
P_H2     =   4.7277028128e+00
P_N2     =   1.5759009376e+00
P_NH3    =   2.9848472082e-03
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.8021358456446644e+04     4.8021357189407390e+04     1.2670392535330565e-03     9.9999997361508930e-01    (1):H2+2#<->2H#         1.549    0.546    1.962   1.16e+04   2.02e+07   5.76e-04 
2    :    4.2141692337956477e-02     4.1719345920112123e-02     4.2234641784435220e-04     9.8997794358951385e-01    (2):N2+2#<->2N#         2.490    0.664    1.962   3.05e-02   2.64e+02   1.16e-04 
3    :    3.6821307126729820e+01     3.6820462433894129e+01     8.4469283568870440e-04     9.9997705967273831e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.962   6.00e+04   1.95e+04   3.08e+00 
4    :    6.3378596074173021e-01     6.3294126790604155e-01     8.4469283568870440e-04     9.9866722696933807e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.962   6.42e+03   7.47e+02   8.59e+00 
5    :    1.3496028557374708e-03     5.0491002004876648e-04     8.4469283568870440e-04     3.7411748048863291e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.962   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2670392535330565e-03	   -4.2234641784435220e-04	    8.4469283568870440e-04	
Eapp : 	                     1.962	                     1.962	                     1.962	

Elapsed time: 00:00:01.763. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.84e-08	3.84e-08	3.84e-08	3.84e-08	3.84e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.93e-03	4.93e-03	4.93e-03	4.93e-03	4.93e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.27e-05	2.27e-05	2.27e-05	2.27e-05	2.27e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.32e-03	1.32e-03	1.32e-03	1.32e-03	1.32e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.21e-01	6.21e-01	6.21e-01	6.21e-01	6.21e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.84e-08	 3.84e-08	 3.84e-08		(1):H2+2#<->2H#     
   4.93e-03	 4.93e-03	 4.93e-03		(2):N2+2#<->2N#     
   2.27e-05	 2.27e-05	 2.27e-05		(3):N#+H#<->NH#+#   
   1.32e-03	 1.32e-03	 1.32e-03		(4):NH#+H#<->NH2#+# 
   6.21e-01	 6.21e-01	 6.21e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.12e-02	-6.12e-02	-6.12e-02	-6.12e-02	-6.12e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.58e-02	-1.58e-02	-1.58e-02	-1.58e-02	-1.58e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.54e-03	-2.54e-03	-2.54e-03	-2.54e-03	-2.54e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-03	-1.14e-03	-1.14e-03	-1.14e-03	-1.14e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.12e-02	-6.12e-02	-6.12e-02		Q_H  
  -1.58e-02	-1.58e-02	-1.58e-02		Q_N  
  -2.54e-03	-2.54e-03	-2.54e-03		Q_NH 
  -1.14e-03	-1.14e-03	-1.14e-03		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.46	  -1.46	  -1.46	  -1.46	  -1.46		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.46e+00	-1.46e+00	-1.46e+00		P_H2 
  -4.92e-01	-4.92e-01	-4.92e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.46	  -1.46	  -1.46		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.45e-01	3.45e-01	3.45e-01	3.45e-01	3.45e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.45e-01	 3.45e-01	 3.45e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [==========================>>                                                                        ]
Ratio    :    82/  315; Percent :  26.03%; Used Time :      00:02:37; Left Time :      00:07:36

D:\CATKINAS\Examples/result_map/par1/data241.mat

Run the sample 242 now @ T/K: 850 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.361. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.0362046737e-02
Q_N      =   1.5495964041e-02
Q_NH     =   3.1382923305e-03
Q_NH2    =   1.7665726241e-03
Q_v      =   9.1923712427e-01
P_H2     =   7.4890509873e+00
P_N2     =   2.4963503291e+00
P_NH3    =   7.2993417817e-03
Elapsed time: 00:00:00.129. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.3418884553735974e+04     7.3418881455234805e+04     3.0985011685095124e-03     9.9999995779694573e-01    (1):H2+2#<->2H#         1.549    0.546    1.975   1.16e+04   2.02e+07   5.76e-04 
2    :    6.4429581838373259e-02     6.3396748115536750e-02     1.0328337228365041e-03     9.8396957277439034e-01    (2):N2+2#<->2N#         2.490    0.664    1.975   3.05e-02   2.64e+02   1.16e-04 
3    :    5.6124258179049228e+01     5.6122192511603551e+01     2.0656674456730082e-03     9.9996319474835493e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.975   6.00e+04   1.95e+04   3.08e+00 
4    :    1.2158396754848380e+00     1.2137740080391650e+00     2.0656674456730082e-03     9.9830103632302569e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.975   6.42e+03   7.47e+02   8.59e+00 
5    :    3.2573821711408160e-03     1.1917147254678078e-03     2.0656674456730082e-03     3.6585044764656510e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.975   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.0985011685095124e-03	   -1.0328337228365041e-03	    2.0656674456730082e-03	
Eapp : 	                     1.975	                     1.975	                     1.975	

Elapsed time: 00:00:01.809. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.08e-08	6.08e-08	6.08e-08	6.08e-08	6.08e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.85e-03	7.85e-03	7.85e-03	7.85e-03	7.85e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.62e-05	3.62e-05	3.62e-05	3.62e-05	3.62e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.68e-03	1.68e-03	1.68e-03	1.68e-03	1.68e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.26e-01	6.26e-01	6.26e-01	6.26e-01	6.26e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.08e-08	 6.08e-08	 6.08e-08		(1):H2+2#<->2H#     
   7.85e-03	 7.85e-03	 7.85e-03		(2):N2+2#<->2N#     
   3.62e-05	 3.62e-05	 3.62e-05		(3):N#+H#<->NH#+#   
   1.68e-03	 1.68e-03	 1.68e-03		(4):NH#+H#<->NH2#+# 
   6.26e-01	 6.26e-01	 6.26e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.68e-02	-7.68e-02	-7.68e-02	-7.68e-02	-7.68e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.97e-02	-1.97e-02	-1.97e-02	-1.97e-02	-1.97e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.99e-03	-3.99e-03	-3.99e-03	-3.99e-03	-3.99e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.25e-03	-2.25e-03	-2.25e-03	-2.25e-03	-2.25e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.68e-02	-7.68e-02	-7.68e-02		Q_H  
  -1.97e-02	-1.97e-02	-1.97e-02		Q_N  
  -3.99e-03	-3.99e-03	-3.99e-03		Q_NH 
  -2.25e-03	-2.25e-03	-2.25e-03		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.90e-01	-4.90e-01	-4.90e-01	-4.90e-01	-4.90e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e+00	-1.44e+00	-1.44e+00		P_H2 
  -4.90e-01	-4.90e-01	-4.90e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.44	  -1.44	  -1.44		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.44e-01	3.44e-01	3.44e-01	3.44e-01	3.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.44e-01	 3.44e-01	 3.44e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [==============================================================================>>                    ]
Ratio    :   247/  315; Percent :  78.41%; Used Time :      00:07:04; Left Time :      00:01:59

D:\CATKINAS\Examples/result_map/par1/data242.mat

Run the sample 243 now @ T/K: 850 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.346. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.4250377955e-02
Q_N      =   1.8967755460e-02
Q_NH     =   4.8340717108e-03
Q_NH2    =   3.4227663211e-03
Q_v      =   8.9852502855e-01
P_H2     =   1.1860171640e+01
P_N2     =   3.9533905465e+00
P_NH3    =   1.7684869422e-02
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1109057530077395e+05     1.1109056779371506e+05     7.5070588839917874e-03     9.9999993242398044e-01    (1):H2+2#<->2H#         1.549    0.546    1.990   1.16e+04   2.02e+07   5.76e-04 
2    :    9.7488804907877979e-02     9.4986451946547382e-02     2.5023529613305961e-03     9.7433189417292376e-01    (2):N2+2#<->2N#         2.490    0.664    1.990   3.05e-02   2.64e+02   1.16e-04 
3    :    8.4505050800953242e+01     8.4500046095030584e+01     5.0047059226611922e-03     9.9994077625094324e-01    (3):N#+H#<->NH#+#       1.429   -0.083    1.990   6.00e+04   1.95e+04   3.08e+00 
4    :    2.3037254271789149e+00     2.2987207212562537e+00     5.0047059226611922e-03     9.9782755971539983e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    1.990   6.42e+03   7.47e+02   8.59e+00 
5    :    7.7633502534216184e-03     2.7586443307604266e-03     5.0047059226611922e-03     3.5534199034039227e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    1.990   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.5070588839917874e-03	   -2.5023529613305961e-03	    5.0047059226611922e-03	
Eapp : 	                     1.990	                     1.990	                     1.990	

Elapsed time: 00:00:01.719. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.58e-08	9.58e-08	9.58e-08	9.58e-08	9.58e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.25e-02	1.25e-02	1.25e-02	1.25e-02	1.25e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.76e-05	5.76e-05	5.76e-05	5.76e-05	5.76e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.13e-03	2.13e-03	2.13e-03	2.13e-03	2.13e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.32e-01	6.32e-01	6.32e-01	6.32e-01	6.32e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.58e-08	 9.58e-08	 9.58e-08		(1):H2+2#<->2H#     
   1.25e-02	 1.25e-02	 1.25e-02		(2):N2+2#<->2N#     
   5.76e-05	 5.76e-05	 5.76e-05		(3):N#+H#<->NH#+#   
   2.13e-03	 2.13e-03	 2.13e-03		(4):NH#+H#<->NH2#+# 
   6.32e-01	 6.32e-01	 6.32e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.61e-02	-9.61e-02	-9.61e-02	-9.61e-02	-9.61e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.45e-02	-2.45e-02	-2.45e-02	-2.45e-02	-2.45e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.26e-03	-6.26e-03	-6.26e-03	-6.26e-03	-6.26e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.43e-03	-4.43e-03	-4.43e-03	-4.43e-03	-4.43e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.61e-02	-9.61e-02	-9.61e-02		Q_H  
  -2.45e-02	-2.45e-02	-2.45e-02		Q_N  
  -6.26e-03	-6.26e-03	-6.26e-03		Q_NH 
  -4.43e-03	-4.43e-03	-4.43e-03		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.16	  -1.16	  -1.16		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.097. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.88e-01	-4.88e-01	-4.88e-01	-4.88e-01	-4.88e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.42	  -1.42	  -1.42	  -1.42	  -1.42		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.42e+00	-1.42e+00	-1.42e+00		P_H2 
  -4.88e-01	-4.88e-01	-4.88e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.42	  -1.42	  -1.42		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.44e-01	3.44e-01	3.44e-01	3.44e-01	3.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.44e-01	 3.44e-01	 3.44e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [======================>>                                                                            ]
Ratio    :    71/  315; Percent :  22.53%; Used Time :      00:02:16; Left Time :      00:07:58

D:\CATKINAS\Examples/result_map/par1/data243.mat

Run the sample 244 now @ T/K: 850 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.340. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.0703808834e-02
Q_N      =   2.2986389821e-02
Q_NH     =   7.3706361544e-03
Q_NH2    =   6.5622652765e-03
Q_v      =   8.7237689991e-01
P_H2     =   1.8775726341e+01
P_N2     =   6.2585754469e+00
P_NH3    =   4.2281263669e-02
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6577954557426868e+05     1.6577952762627436e+05     1.7947994326464569e-02     9.9999989173577319e-01    (1):H2+2#<->2H#         1.549    0.546    2.008   1.16e+04   2.02e+07   5.76e-04 
2    :    1.4548173625394797e-01     1.3949907147845980e-01     5.9826647754881897e-03     9.5887686709316522e-01    (2):N2+2#<->2N#         2.490    0.664    2.008   3.05e-02   2.64e+02   1.16e-04 
3    :    1.2510202755496806e+02     1.2509006222541707e+02     1.1965329550976379e-02     9.9990435543064460e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.008   6.00e+04   1.95e+04   3.08e+00 
4    :    4.2909104988052951e+00     4.2789451692543183e+00     1.1965329550976379e-02     9.9721147072298344e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.008   6.42e+03   7.47e+02   8.59e+00 
5    :    1.8182456974026772e-02     6.2171274230503918e-03     1.1965329550976379e-02     3.4192999504585203e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.008   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7947994326464569e-02	   -5.9826647754881897e-03	    1.1965329550976379e-02	
Eapp : 	                     2.008	                     2.008	                     2.008	

Elapsed time: 00:00:01.731. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.50e-07	1.50e-07	1.50e-07	1.50e-07	1.50e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e-02	1.98e-02	1.98e-02	1.98e-02	1.98e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.14e-05	9.14e-05	9.14e-05	9.14e-05	9.14e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.140. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.69e-03	2.69e-03	2.69e-03	2.69e-03	2.69e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.39e-01	6.39e-01	6.39e-01	6.39e-01	6.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.50e-07	 1.50e-07	 1.50e-07		(1):H2+2#<->2H#     
   1.98e-02	 1.98e-02	 1.98e-02		(2):N2+2#<->2N#     
   9.14e-05	 9.14e-05	 9.14e-05		(3):N#+H#<->NH#+#   
   2.69e-03	 2.69e-03	 2.69e-03		(4):NH#+H#<->NH2#+# 
   6.39e-01	 6.39e-01	 6.39e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.20e-01	-1.20e-01	-1.20e-01	-1.20e-01	-1.20e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.04e-02	-3.04e-02	-3.04e-02	-3.04e-02	-3.04e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.75e-03	-9.75e-03	-9.75e-03	-9.75e-03	-9.75e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.68e-03	-8.68e-03	-8.68e-03	-8.68e-03	-8.68e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.20e-01	-1.20e-01	-1.20e-01		Q_H  
  -3.04e-02	-3.04e-02	-3.04e-02		Q_N  
  -9.75e-03	-9.75e-03	-9.75e-03		Q_NH 
  -8.68e-03	-8.68e-03	-8.68e-03		Q_NH2
  -1.15e+00	-1.15e+00	-1.15e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H
  -0.03	  -0.03	  -0.03		Q_N
  -1.15	  -1.15	  -1.15		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.84e-01	-4.84e-01	-4.84e-01	-4.84e-01	-4.84e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e+00	-1.39e+00	-1.39e+00		P_H2 
  -4.84e-01	-4.84e-01	-4.84e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.39	  -1.39	  -1.39		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.44e-01	3.44e-01	3.44e-01	3.44e-01	3.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.44e-01	 3.44e-01	 3.44e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [=============================================================================================>>     ]
Ratio    :   296/  315; Percent :  93.96%; Used Time :      00:08:25; Left Time :      00:00:33

D:\CATKINAS\Examples/result_map/par1/data244.mat

Run the sample 245 now @ T/K: 850 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.369. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0977125866e-01
Q_N      =   2.7457564340e-02
Q_NH     =   1.1074349907e-02
Q_NH2    =   1.2392615533e-02
Q_v      =   8.3930421156e-01
P_H2     =   2.9709307151e+01
P_N2     =   9.9031023837e+00
P_NH3    =   9.9153760022e-02
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.4280476883466361e+05     2.4280472674483544e+05     4.2089828162473648e-02     9.9999982665155895e-01    (1):H2+2#<->2H#         1.549    0.546    2.028   1.16e+04   2.02e+07   5.76e-04 
2    :    2.1307610187036288e-01     1.9904615914953833e-01     1.4029942720824551e-02     9.3415524970810437e-01    (2):N2+2#<->2N#         2.490    0.664    2.028   3.05e-02   2.64e+02   1.16e-04 
3    :    1.8085008218739762e+02     1.8082202230195597e+02     2.8059885441649102e-02     9.9984484449715327e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.028   6.00e+04   1.95e+04   3.08e+00 
4    :    7.8023574690996824e+00     7.7742975836580337e+00     2.8059885441649102e-02     9.9640366574426043e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.028   6.42e+03   7.47e+02   8.59e+00 
5    :    4.1555152649507890e-02     1.3495267207858789e-02     2.8059885441649102e-02     3.2475556814056378e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.028   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2089828162473648e-02	   -1.4029942720824551e-02	    2.8059885441649102e-02	
Eapp : 	                     2.028	                     2.028	                     2.028	

Elapsed time: 00:00:01.726. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.32e-07	2.32e-07	2.32e-07	2.32e-07	2.32e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.14e-02	3.14e-02	3.14e-02	3.14e-02	3.14e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.44e-04	1.44e-04	1.44e-04	1.44e-04	1.44e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.39e-03	3.39e-03	3.39e-03	3.39e-03	3.39e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.46e-01	6.46e-01	6.46e-01	6.46e-01	6.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.03	   0.03	   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.32e-07	 2.32e-07	 2.32e-07		(1):H2+2#<->2H#     
   3.14e-02	 3.14e-02	 3.14e-02		(2):N2+2#<->2N#     
   1.44e-04	 1.44e-04	 1.44e-04		(3):N#+H#<->NH#+#   
   3.39e-03	 3.39e-03	 3.39e-03		(4):NH#+H#<->NH2#+# 
   6.46e-01	 6.46e-01	 6.46e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e-01	-1.49e-01	-1.49e-01	-1.49e-01	-1.49e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.74e-02	-3.74e-02	-3.74e-02	-3.74e-02	-3.74e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.51e-02	-1.51e-02	-1.51e-02	-1.51e-02	-1.51e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e-02	-1.69e-02	-1.69e-02	-1.69e-02	-1.69e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.14	  -1.14	  -1.14	  -1.14	  -1.14		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e-01	-1.49e-01	-1.49e-01		Q_H  
  -3.74e-02	-3.74e-02	-3.74e-02		Q_N  
  -1.51e-02	-1.51e-02	-1.51e-02		Q_NH 
  -1.69e-02	-1.69e-02	-1.69e-02		Q_NH2
  -1.14e+00	-1.14e+00	-1.14e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_H  
  -0.04	  -0.04	  -0.04		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.14	  -1.14	  -1.14		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.79e-01	-4.79e-01	-4.79e-01	-4.79e-01	-4.79e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.35	  -1.35	  -1.35	  -1.35	  -1.35		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e+00	-1.35e+00	-1.35e+00		P_H2 
  -4.79e-01	-4.79e-01	-4.79e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.35	  -1.35	  -1.35		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.44e-01	3.44e-01	3.44e-01	3.44e-01	3.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.44e-01	 3.44e-01	 3.44e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [==========>>                                                                                        ]
Ratio    :    34/  315; Percent :  10.79%; Used Time :      00:01:12; Left Time :      00:10:10

D:\CATKINAS\Examples/result_map/par1/data245.mat

Run the sample 246 now @ T/K: 850 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.393. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3117202687e-01
Q_N      =   3.2113669354e-02
Q_NH     =   1.6286460166e-02
Q_NH2    =   2.2894363615e-02
Q_v      =   7.9753348000e-01
P_H2     =   4.6982778527e+01
P_N2     =   1.5660926176e+01
P_NH3    =   2.2601487284e-01
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4670685454058234e+05     3.4670675859941827e+05     9.5941164085463895e-02     9.9999972327872144e-01    (1):H2+2#<->2H#         1.549    0.546    2.051   1.16e+04   2.02e+07   5.76e-04 
2    :    3.0425656551888769e-01     2.7227617749039973e-01     3.1980388028487960e-02     8.9489006433124063e-01    (2):N2+2#<->2N#         2.490    0.664    2.051   3.05e-02   2.64e+02   1.16e-04 
3    :    2.5275468679626698e+02     2.5269072602021001e+02     6.3960776056975921e-02     9.9974694524217256e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.051   6.00e+04   1.95e+04   3.08e+00 
4    :    1.3711560656442849e+01     1.3647599880385872e+01     6.3960776056975921e-02     9.9533526652001336e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.051   6.42e+03   7.47e+02   8.59e+00 
5    :    9.1736690215784455e-02     2.7775914158808531e-02     6.3960776056975921e-02     3.0277868204612135e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.051   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.5941164085463895e-02	   -3.1980388028487960e-02	    6.3960776056975921e-02	
Eapp : 	                     2.051	                     2.051	                     2.051	

Elapsed time: 00:00:01.725. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.51e-07	3.51e-07	3.51e-07	3.51e-07	3.51e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.92e-02	4.92e-02	4.92e-02	4.92e-02	4.92e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.23e-04	2.23e-04	2.23e-04	2.23e-04	2.23e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.23e-03	4.23e-03	4.23e-03	4.23e-03	4.23e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.51e-01	6.51e-01	6.51e-01	6.51e-01	6.51e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.05	   0.05	   0.05	   0.05	   0.05		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.51e-07	 3.51e-07	 3.51e-07		(1):H2+2#<->2H#     
   4.92e-02	 4.92e-02	 4.92e-02		(2):N2+2#<->2N#     
   2.23e-04	 2.23e-04	 2.23e-04		(3):N#+H#<->NH#+#   
   4.23e-03	 4.23e-03	 4.23e-03		(4):NH#+H#<->NH2#+# 
   6.51e-01	 6.51e-01	 6.51e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.85e-01	-1.85e-01	-1.85e-01	-1.85e-01	-1.85e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.53e-02	-4.53e-02	-4.53e-02	-4.53e-02	-4.53e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.30e-02	-2.30e-02	-2.30e-02	-2.30e-02	-2.30e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.23e-02	-3.23e-02	-3.23e-02	-3.23e-02	-3.23e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -1.12	  -1.12	  -1.12	  -1.12	  -1.12		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-01	-1.85e-01	-1.85e-01		Q_H  
  -4.53e-02	-4.53e-02	-4.53e-02		Q_N  
  -2.30e-02	-2.30e-02	-2.30e-02		Q_NH 
  -3.23e-02	-3.23e-02	-3.23e-02		Q_NH2
  -1.12e+00	-1.12e+00	-1.12e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.03	  -0.03	  -0.03		Q_NH2
  -1.12	  -1.12	  -1.12		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.71e-01	-4.71e-01	-4.71e-01	-4.71e-01	-4.71e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		P_H2 
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e+00	-1.28e+00	-1.28e+00		P_H2 
  -4.71e-01	-4.71e-01	-4.71e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		P_H2
  -0.47	  -0.47	  -0.47		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.44e-01	3.44e-01	3.44e-01	3.44e-01	3.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.44e-01	 3.44e-01	 3.44e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [====>>                                                                                              ]
Ratio    :    13/  315; Percent :   4.12%; Used Time :      00:00:35; Left Time :      00:13:50

D:\CATKINAS\Examples/result_map/par1/data246.mat

Run the sample 247 now @ T/K: 850 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.337. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.5410921436e-01
Q_N      =   3.6412807429e-02
Q_NH     =   2.3212680742e-02
Q_NH2    =   4.0964701543e-02
Q_v      =   7.4530059592e-01
P_H2     =   7.4258886310e+01
P_N2     =   2.4752962103e+01
P_NH3    =   4.9407579347e-01
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.7856094402286381e+05     4.7856073429238820e+05     2.0973047559686309e-01     9.9999956174761395e-01    (1):H2+2#<->2H#         1.549    0.546    2.075   1.16e+04   2.02e+07   5.76e-04 
2    :    4.1996662977088611e-01     3.5005647123859845e-01     6.9910158532287686e-02     8.3353401538015681e-01    (2):N2+2#<->2N#         2.490    0.664    2.075   3.05e-02   2.64e+02   1.16e-04 
3    :    3.3670597824430359e+02     3.3656615792723903e+02     1.3982031706457537e-01     9.9958474061614933e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.075   6.00e+04   1.95e+04   3.08e+00 
4    :    2.2960051787634114e+01     2.2820231470569539e+01     1.3982031706457537e-01     9.9391027867193749e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.075   6.42e+03   7.47e+02   8.59e+00 
5    :    1.9284645647280269e-01     5.3026139408227292e-02     1.3982031706457537e-01     2.7496558857282205e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.075   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0973047559686309e-01	   -6.9910158532287686e-02	    1.3982031706457537e-01	
Eapp : 	                     2.075	                     2.075	                     2.075	

Elapsed time: 00:00:01.784. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.12e-07	5.12e-07	5.12e-07	5.12e-07	5.12e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.59e-02	7.59e-02	7.59e-02	7.59e-02	7.59e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.38e-04	3.38e-04	3.38e-04	3.38e-04	3.38e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.16e-03	5.16e-03	5.16e-03	5.16e-03	5.16e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.54e-01	6.54e-01	6.54e-01	6.54e-01	6.54e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.08	   0.08	   0.08	   0.08	   0.08		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.12e-07	 5.12e-07	 5.12e-07		(1):H2+2#<->2H#     
   7.59e-02	 7.59e-02	 7.59e-02		(2):N2+2#<->2N#     
   3.38e-04	 3.38e-04	 3.38e-04		(3):N#+H#<->NH#+#   
   5.16e-03	 5.16e-03	 5.16e-03		(4):NH#+H#<->NH2#+# 
   6.54e-01	 6.54e-01	 6.54e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.27e-01	-2.27e-01	-2.27e-01	-2.27e-01	-2.27e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.36e-02	-5.36e-02	-5.36e-02	-5.36e-02	-5.36e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.42e-02	-3.42e-02	-3.42e-02	-3.42e-02	-3.42e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.03e-02	-6.03e-02	-6.03e-02	-6.03e-02	-6.03e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	-1.10e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH2
  -1.10	  -1.10	  -1.10	  -1.10	  -1.10		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.27e-01	-2.27e-01	-2.27e-01		Q_H  
  -5.36e-02	-5.36e-02	-5.36e-02		Q_N  
  -3.42e-02	-3.42e-02	-3.42e-02		Q_NH 
  -6.03e-02	-6.03e-02	-6.03e-02		Q_NH2
  -1.10e+00	-1.10e+00	-1.10e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.03	  -0.03	  -0.03		Q_NH 
  -0.06	  -0.06	  -0.06		Q_NH2
  -1.10	  -1.10	  -1.10		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.60e-01	-4.60e-01	-4.60e-01	-4.60e-01	-4.60e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		P_H2 
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.18e+00	-1.18e+00	-1.18e+00		P_H2 
  -4.60e-01	-4.60e-01	-4.60e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.18	  -1.18	  -1.18		P_H2
  -0.46	  -0.46	  -0.46		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.43e-01	3.43e-01	3.43e-01	3.43e-01	3.43e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.43e-01	 3.43e-01	 3.43e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [=====>>                                                                                             ]
Ratio    :    18/  315; Percent :   5.71%; Used Time :      00:00:46; Left Time :      00:13:03

D:\CATKINAS\Examples/result_map/par1/data247.mat

Run the sample 248 now @ T/K: 850 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.136. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.644
Elapsed time: 00:00:00.290. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7719127751e-01
Q_N      =   3.9471831662e-02
Q_NH     =   3.1622308146e-02
Q_NH2    =   7.0015670087e-02
Q_v      =   6.8169891260e-01
P_H2     =   1.1734206798e+02
P_N2     =   3.9114022660e+01
P_NH3    =   1.0166143048e+00
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.3265191069660964e+05     6.3265147915350541e+05     4.3154310424744546e-01     9.9999931788223995e-01    (1):H2+2#<->2H#         1.549    0.546    2.096   1.16e+04   2.02e+07   5.76e-04 
2    :    5.5519091992737502e-01     4.1134321851155986e-01     1.4384770141581515e-01     7.4090408136604258e-01    (2):N2+2#<->2N#         2.490    0.664    2.096   3.05e-02   2.64e+02   1.16e-04 
3    :    4.1966009623967824e+02     4.1937240083684662e+02     2.8769540283163031e-01     9.9931445613864767e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.096   6.00e+04   1.95e+04   3.08e+00 
4    :    3.5962913149227894e+01     3.5675217746396264e+01     2.8769540283163031e-01     9.9200021973643127e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.096   6.42e+03   7.47e+02   8.59e+00 
5    :    3.7897525212893929e-01     9.1279849297309007e-02     2.8769540283163031e-01     2.4085965715316085e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.096   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.3154310424744546e-01	   -1.4384770141581515e-01	    2.8769540283163031e-01	
Eapp : 	                     2.096	                     2.096	                     2.096	

Elapsed time: 00:00:02.777. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.144. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.01e-07	7.01e-07	7.01e-07	7.01e-07	7.01e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.14e-01	1.14e-01	1.14e-01	1.14e-01	1.14e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.87e-04	4.87e-04	4.87e-04	4.87e-04	4.87e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.07e-03	6.07e-03	6.07e-03	6.07e-03	6.07e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.54e-01	6.54e-01	6.54e-01	6.54e-01	6.54e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.11	   0.11	   0.11	   0.11	   0.11		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.01e-07	 7.01e-07	 7.01e-07		(1):H2+2#<->2H#     
   1.14e-01	 1.14e-01	 1.14e-01		(2):N2+2#<->2N#     
   4.87e-04	 4.87e-04	 4.87e-04		(3):N#+H#<->NH#+#   
   6.07e-03	 6.07e-03	 6.07e-03		(4):NH#+H#<->NH2#+# 
   6.54e-01	 6.54e-01	 6.54e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.11	   0.11	   0.11		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.74e-01	-2.74e-01	-2.74e-01	-2.74e-01	-2.74e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.11e-02	-6.11e-02	-6.11e-02	-6.11e-02	-6.11e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.89e-02	-4.89e-02	-4.89e-02	-4.89e-02	-4.89e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.102. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.08e-01	-1.08e-01	-1.08e-01	-1.08e-01	-1.08e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.05e+00	-1.05e+00	-1.05e+00	-1.05e+00	-1.05e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH2
  -1.05	  -1.05	  -1.05	  -1.05	  -1.05		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.74e-01	-2.74e-01	-2.74e-01		Q_H  
  -6.11e-02	-6.11e-02	-6.11e-02		Q_N  
  -4.89e-02	-4.89e-02	-4.89e-02		Q_NH 
  -1.08e-01	-1.08e-01	-1.08e-01		Q_NH2
  -1.05e+00	-1.05e+00	-1.05e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.05	  -0.05	  -0.05		Q_NH 
  -0.11	  -0.11	  -0.11		Q_NH2
  -1.05	  -1.05	  -1.05		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.04e+00	-1.04e+00	-1.04e+00	-1.04e+00	-1.04e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.44e-01	-4.44e-01	-4.44e-01	-4.44e-01	-4.44e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.04	  -1.04	  -1.04	  -1.04	  -1.04		P_H2 
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.04e+00	-1.04e+00	-1.04e+00		P_H2 
  -4.44e-01	-4.44e-01	-4.44e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.04	  -1.04	  -1.04		P_H2
  -0.44	  -0.44	  -0.44		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.40e-01	3.40e-01	3.40e-01	3.40e-01	3.40e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.34	   0.34	   0.34	   0.34	   0.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.40e-01	 3.40e-01	 3.40e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.34	   0.34	   0.34		E1

    
Progress : [===============================================================================================>>   ]
Ratio    :   300/  315; Percent :  95.23%; Used Time :      00:08:33; Left Time :      00:00:26

D:\CATKINAS\Examples/result_map/par1/data248.mat

Run the sample 249 now @ T/K: 850 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.591
Elapsed time: 00:00:00.336. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9877631065e-01
Q_N      =   4.0186515319e-02
Q_NH     =   4.0461420370e-02
Q_NH2    =   1.1235049086e-01
Q_v      =   6.0822526280e-01
P_H2     =   1.8550462972e+02
P_N2     =   6.1834876575e+01
P_NH3    =   1.9245684255e+00
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9617685092594917e+05     7.9617603396495548e+05     8.1696099368579500e-01     9.9999897389506776e-01    (1):H2+2#<->2H#         1.549    0.546    2.108   1.16e+04   2.02e+07   5.76e-04 
2    :    6.9869410147476074e-01     4.2637377024616235e-01     2.7232033122859833e-01     6.1024383824938377e-01    (2):N2+2#<->2N#         2.490    0.664    2.108   3.05e-02   2.64e+02   1.16e-04 
3    :    4.7930618288759769e+02     4.7876154222514049e+02     5.4464066245719667e-01     9.9886368947052595e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.108   6.00e+04   1.95e+04   3.08e+00 
4    :    5.1620797353206612e+01     5.1076156690749414e+01     5.4464066245719667e-01     9.8944920089609267e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.108   6.42e+03   7.47e+02   8.59e+00 
5    :    6.8220180092752192e-01     1.3756113847032525e-01     5.4464066245719667e-01     2.0164288379669632e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.108   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.1696099368579500e-01	   -2.7232033122859833e-01	    5.4464066245719667e-01	
Eapp : 	                     2.108	                     2.108	                     2.108	

Elapsed time: 00:00:02.381. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.149. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.68e-07	8.68e-07	8.68e-07	8.68e-07	8.68e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.61e-01	1.61e-01	1.61e-01	1.61e-01	1.61e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.47e-04	6.47e-04	6.47e-04	6.47e-04	6.47e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.70e-03	6.70e-03	6.70e-03	6.70e-03	6.70e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.48e-01	6.48e-01	6.48e-01	6.48e-01	6.48e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.16	   0.16	   0.16	   0.16	   0.16		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.68e-07	 8.68e-07	 8.68e-07		(1):H2+2#<->2H#     
   1.61e-01	 1.61e-01	 1.61e-01		(2):N2+2#<->2N#     
   6.47e-04	 6.47e-04	 6.47e-04		(3):N#+H#<->NH#+#   
   6.70e-03	 6.70e-03	 6.70e-03		(4):NH#+H#<->NH2#+# 
   6.48e-01	 6.48e-01	 6.48e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.16	   0.16	   0.16		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.25e-01	-3.25e-01	-3.25e-01	-3.25e-01	-3.25e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.56e-02	-6.56e-02	-6.56e-02	-6.56e-02	-6.56e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.61e-02	-6.61e-02	-6.61e-02	-6.61e-02	-6.61e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.84e-01	-1.84e-01	-1.84e-01	-1.84e-01	-1.84e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	-9.93e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH 
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_NH2
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.25e-01	-3.25e-01	-3.25e-01		Q_H  
  -6.56e-02	-6.56e-02	-6.56e-02		Q_N  
  -6.61e-02	-6.61e-02	-6.61e-02		Q_NH 
  -1.84e-01	-1.84e-01	-1.84e-01		Q_NH2
  -9.93e-01	-9.93e-01	-9.93e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.32	  -0.32	  -0.32		Q_H  
  -0.07	  -0.07	  -0.07		Q_N  
  -0.07	  -0.07	  -0.07		Q_NH 
  -0.18	  -0.18	  -0.18		Q_NH2
  -0.99	  -0.99	  -0.99		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.59e-01	-8.59e-01	-8.59e-01	-8.59e-01	-8.59e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.20e-01	-4.20e-01	-4.20e-01	-4.20e-01	-4.20e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		P_H2 
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.59e-01	-8.59e-01	-8.59e-01		P_H2 
  -4.20e-01	-4.20e-01	-4.20e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.86	  -0.86	  -0.86		P_H2
  -0.42	  -0.42	  -0.42		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.30e-01	3.30e-01	3.30e-01	3.30e-01	3.30e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.33	   0.33	   0.33	   0.33	   0.33		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.30e-01	 3.30e-01	 3.30e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.33	   0.33	   0.33		E1

    
Progress : [=====>>                                                                                             ]
Ratio    :    17/  315; Percent :   5.39%; Used Time :      00:00:45; Left Time :      00:13:42

D:\CATKINAS\Examples/result_map/par1/data249.mat

Run the sample 250 now @ T/K: 850 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.169. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.555
Elapsed time: 00:00:00.265. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.1801112594e-01
Q_N      =   3.7731834098e-02
Q_NH     =   4.7762346574e-02
Q_NH2    =   1.6629806012e-01
Q_v      =   5.3019663327e-01
P_H2     =   2.9365539350e+02
P_N2     =   9.7885131167e+01
P_NH3    =   3.2833229419e+00
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.5771832414989674e+05     9.5771693041053286e+05     1.3937393639477862e+00     9.9999854472935434e-01    (1):H2+2#<->2H#         1.549    0.546    2.107   1.16e+04   2.02e+07   5.76e-04 
2    :    8.4045666886647807e-01     3.7587688088388266e-01     4.6457978798259542e-01     4.4722933948614735e-01    (2):N2+2#<->2N#         2.490    0.664    2.107   3.05e-02   2.64e+02   1.16e-04 
3    :    4.9357667804953655e+02     4.9264751847357132e+02     9.2915957596519083e-01     9.9811749700241725e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.107   6.00e+04   1.95e+04   3.08e+00 
4    :    6.6831817504552120e+01     6.5902657928586919e+01     9.2915957596519083e-01     9.8609704762403172e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.107   6.42e+03   7.47e+02   8.59e+00 
5    :    1.1074881874674725e+00     1.7832861150228174e-01     9.2915957596519083e-01     1.6102077974309709e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.107   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3937393639477862e+00	   -4.6457978798259542e-01	    9.2915957596519083e-01	
Eapp : 	                     2.107	                     2.107	                     2.107	

Elapsed time: 00:00:02.230. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.32e-07	9.32e-07	9.32e-07	9.32e-07	9.32e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.10e-01	2.10e-01	2.10e-01	2.10e-01	2.10e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.62e-04	7.62e-04	7.62e-04	7.62e-04	7.62e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.76e-03	6.76e-03	6.76e-03	6.76e-03	6.76e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.42e-01	6.42e-01	6.42e-01	6.42e-01	6.42e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.21	   0.21	   0.21	   0.21	   0.21		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.32e-07	 9.32e-07	 9.32e-07		(1):H2+2#<->2H#     
   2.10e-01	 2.10e-01	 2.10e-01		(2):N2+2#<->2N#     
   7.62e-04	 7.62e-04	 7.62e-04		(3):N#+H#<->NH#+#   
   6.76e-03	 6.76e-03	 6.76e-03		(4):NH#+H#<->NH2#+# 
   6.42e-01	 6.42e-01	 6.42e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.21	   0.21	   0.21		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.116. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.75e-01	-3.75e-01	-3.75e-01	-3.75e-01	-3.75e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.49e-02	-6.49e-02	-6.49e-02	-6.49e-02	-6.49e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.21e-02	-8.21e-02	-8.21e-02	-8.21e-02	-8.21e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.86e-01	-2.86e-01	-2.86e-01	-2.86e-01	-2.86e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.12e-01	-9.12e-01	-9.12e-01	-9.12e-01	-9.12e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH 
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		Q_NH2
  -0.91	  -0.91	  -0.91	  -0.91	  -0.91		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.75e-01	-3.75e-01	-3.75e-01		Q_H  
  -6.49e-02	-6.49e-02	-6.49e-02		Q_N  
  -8.21e-02	-8.21e-02	-8.21e-02		Q_NH 
  -2.86e-01	-2.86e-01	-2.86e-01		Q_NH2
  -9.12e-01	-9.12e-01	-9.12e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.37	  -0.37	  -0.37		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.08	  -0.08	  -0.08		Q_NH 
  -0.29	  -0.29	  -0.29		Q_NH2
  -0.91	  -0.91	  -0.91		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.51e-01	-6.51e-01	-6.51e-01	-6.51e-01	-6.51e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.86e-01	-3.86e-01	-3.86e-01	-3.86e-01	-3.86e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		P_H2 
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.51e-01	-6.51e-01	-6.51e-01		P_H2 
  -3.86e-01	-3.86e-01	-3.86e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.65	  -0.65	  -0.65		P_H2
  -0.39	  -0.39	  -0.39		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.08e-01	3.08e-01	3.08e-01	3.08e-01	3.08e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.31	   0.31	   0.31	   0.31	   0.31		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.08e-01	 3.08e-01	 3.08e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.31	   0.31	   0.31		E1

    
Progress : [======>>                                                                                            ]
Ratio    :    22/  315; Percent :   6.98%; Used Time :      00:00:51; Left Time :      00:11:37

D:\CATKINAS\Examples/result_map/par1/data250.mat

Run the sample 251 now @ T/K: 850 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.163. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.551
Elapsed time: 00:00:00.256. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.3596370334e-01
Q_N      =   3.2312128412e-02
Q_NH     =   5.1445678375e-02
Q_NH2    =   2.2458985958e-01
Q_v      =   4.5568863030e-01
P_H2     =   4.6570275827e+02
P_N2     =   1.5523425276e+02
P_NH3    =   5.0101667236e+00
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1219437396616647e+06     1.1219416128935381e+06     2.1267681267320815e+00     9.9999810438968417e-01    (1):H2+2#<->2H#         1.549    0.546    2.093   1.16e+04   2.02e+07   5.76e-04 
2    :    9.8457456050935632e-01     2.7565185159866251e-01     7.0892270891069387e-01     2.7997051991274052e-01    (2):N2+2#<->2N#         2.490    0.664    2.093   3.05e-02   2.64e+02   1.16e-04 
3    :    4.5748707233107092e+02     4.5606922691324951e+02     1.4178454178213877e+00     9.9690079675782550e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.093   6.00e+04   1.95e+04   3.08e+00 
4    :    7.7913562148587957e+01     7.6495716730766560e+01     1.4178454178213877e+00     9.8180232839159076e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.093   6.42e+03   7.47e+02   8.59e+00 
5    :    1.6188574523554979e+00     2.0101203453411035e-01     1.4178454178213877e+00     1.2416907630849790e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.093   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1267681267320815e+00	   -7.0892270891069387e-01	    1.4178454178213877e+00	
Eapp : 	                     2.093	                     2.093	                     2.093	

Elapsed time: 00:00:02.336. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.54e-07	8.54e-07	8.54e-07	8.54e-07	8.54e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.45e-01	2.45e-01	2.45e-01	2.45e-01	2.45e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.69e-04	7.69e-04	7.69e-04	7.69e-04	7.69e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.18e-03	6.18e-03	6.18e-03	6.18e-03	6.18e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-01	6.44e-01	6.44e-01	6.44e-01	6.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.24	   0.24	   0.24	   0.24	   0.24		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.54e-07	 8.54e-07	 8.54e-07		(1):H2+2#<->2H#     
   2.45e-01	 2.45e-01	 2.45e-01		(2):N2+2#<->2N#     
   7.69e-04	 7.69e-04	 7.69e-04		(3):N#+H#<->NH#+#   
   6.18e-03	 6.18e-03	 6.18e-03		(4):NH#+H#<->NH2#+# 
   6.44e-01	 6.44e-01	 6.44e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.24	   0.24	   0.24		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.23e-01	-4.23e-01	-4.23e-01	-4.23e-01	-4.23e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.79e-02	-5.79e-02	-5.79e-02	-5.79e-02	-5.79e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.22e-02	-9.22e-02	-9.22e-02	-9.22e-02	-9.22e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.02e-01	-4.02e-01	-4.02e-01	-4.02e-01	-4.02e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.16e-01	-8.16e-01	-8.16e-01	-8.16e-01	-8.16e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -0.40	  -0.40	  -0.40	  -0.40	  -0.40		Q_NH2
  -0.82	  -0.82	  -0.82	  -0.82	  -0.82		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.23e-01	-4.23e-01	-4.23e-01		Q_H  
  -5.79e-02	-5.79e-02	-5.79e-02		Q_N  
  -9.22e-02	-9.22e-02	-9.22e-02		Q_NH 
  -4.02e-01	-4.02e-01	-4.02e-01		Q_NH2
  -8.16e-01	-8.16e-01	-8.16e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.42	  -0.42	  -0.42		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -0.40	  -0.40	  -0.40		Q_NH2
  -0.82	  -0.82	  -0.82		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.58e-01	-4.58e-01	-4.58e-01	-4.58e-01	-4.58e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.45e-01	-3.45e-01	-3.45e-01	-3.45e-01	-3.45e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		P_H2 
  -0.35	  -0.35	  -0.35	  -0.35	  -0.35		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.58e-01	-4.58e-01	-4.58e-01		P_H2 
  -3.45e-01	-3.45e-01	-3.45e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.46	  -0.46	  -0.46		P_H2
  -0.35	  -0.35	  -0.35		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.71e-01	2.71e-01	2.71e-01	2.71e-01	2.71e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.27	   0.27	   0.27	   0.27	   0.27		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.71e-01	 2.71e-01	 2.71e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		E1

    
Progress : [======================================================================>>                            ]
Ratio    :   221/  315; Percent :  70.15%; Used Time :      00:06:19; Left Time :      00:02:44

D:\CATKINAS\Examples/result_map/par1/data251.mat

Run the sample 252 now @ T/K: 850 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.4214  -1.9640  -2.0934 
       G  -1.2537  -1.7916  -2.3157 
       H   0.1678   0.1723  -0.2223 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1675   0.1785   0.2525 
     TdS   1.4214   1.9640   2.0934 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.041    0.921   -1.120   -0.951   -0.176   -2.041    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.549    1.002    0.546    1.16e+04   2.02e+07   5.76e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.490    1.826    0.664    3.05e-02   2.64e+02   1.16e-04    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    6.00e+04   1.95e+04   3.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    6.42e+03   7.47e+02   8.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.355   -0.371    3.05e+01   1.93e-01   1.58e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.081 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.167. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.594
Elapsed time: 00:00:00.245. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.5505481414e-01
Q_N      =   2.5366480832e-02
Q_NH     =   5.0797009204e-02
Q_NH2    =   2.7793116359e-01
Q_v      =   3.9085053223e-01
P_H2     =   7.3960625422e+02
P_N2     =   2.4653541807e+02
P_NH3    =   6.9291638501e+00
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3108345332177884e+06     1.3108315918536314e+06     2.9413641570184863e+00     9.9999775611331376e-01    (1):H2+2#<->2H#         1.549    0.546    2.076   1.16e+04   2.02e+07   5.76e-04 
2    :    1.1503378367551578e+00     1.6988311774899578e-01     9.8045471900616210e-01     1.4768106578863607e-01    (2):N2+2#<->2N#         2.490    0.664    2.076   3.05e-02   2.64e+02   1.16e-04 
3    :    3.8820560562865973e+02     3.8624469619064740e+02     1.9609094380123242e+00     9.9494878639159057e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.076   6.00e+04   1.95e+04   3.08e+00 
4    :    8.3155432488268090e+01     8.1194523050255768e+01     1.9609094380123242e+00     9.7641874524206251e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.076   6.42e+03   7.47e+02   8.59e+00 
5    :    2.1654294181459277e+00     2.0451998013360340e-01     1.9609094380123242e+00     9.4447770229664843e-02    (5):NH2#+H#<->NH3+2#    1.984   -0.371    2.076   3.05e+01   1.93e-01   1.58e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9413641570184863e+00	   -9.8045471900616210e-01	    1.9609094380123242e+00	
Eapp : 	                     2.076	                     2.076	                     2.076	

Elapsed time: 00:00:02.287. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.120. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.01e-07	7.01e-07	7.01e-07	7.01e-07	7.01e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.51e-01	2.51e-01	2.51e-01	2.51e-01	2.51e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.76e-04	6.76e-04	6.76e-04	6.76e-04	6.76e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.35e-03	5.35e-03	5.35e-03	5.35e-03	5.35e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.65e-01	6.65e-01	6.65e-01	6.65e-01	6.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.25	   0.25	   0.25	   0.25	   0.25		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.01e-07	 7.01e-07	 7.01e-07		(1):H2+2#<->2H#     
   2.51e-01	 2.51e-01	 2.51e-01		(2):N2+2#<->2N#     
   6.76e-04	 6.76e-04	 6.76e-04		(3):N#+H#<->NH#+#   
   5.35e-03	 5.35e-03	 5.35e-03		(4):NH#+H#<->NH2#+# 
   6.65e-01	 6.65e-01	 6.65e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.25	   0.25	   0.25		(2):N2+2#<->2N#     
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.70e-01	-4.70e-01	-4.70e-01	-4.70e-01	-4.70e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.68e-02	-4.68e-02	-4.68e-02	-4.68e-02	-4.68e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.37e-02	-9.37e-02	-9.37e-02	-9.37e-02	-9.37e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.13e-01	-5.13e-01	-5.13e-01	-5.13e-01	-5.13e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.21e-01	-7.21e-01	-7.21e-01	-7.21e-01	-7.21e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		Q_NH2
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.70e-01	-4.70e-01	-4.70e-01		Q_H  
  -4.68e-02	-4.68e-02	-4.68e-02		Q_N  
  -9.37e-02	-9.37e-02	-9.37e-02		Q_NH 
  -5.13e-01	-5.13e-01	-5.13e-01		Q_NH2
  -7.21e-01	-7.21e-01	-7.21e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -0.51	  -0.51	  -0.51		Q_NH2
  -0.72	  -0.72	  -0.72		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.17e-01	-3.17e-01	-3.17e-01	-3.17e-01	-3.17e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.99e-01	-2.99e-01	-2.99e-01	-2.99e-01	-2.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		P_H2 
  -0.30	  -0.30	  -0.30	  -0.30	  -0.30		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.17e-01	-3.17e-01	-3.17e-01		P_H2 
  -2.99e-01	-2.99e-01	-2.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.32	  -0.32	  -0.32		P_H2
  -0.30	  -0.30	  -0.30		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.18e-01	2.18e-01	2.18e-01	2.18e-01	2.18e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.22	   0.22	   0.22	   0.22	   0.22		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.18e-01	 2.18e-01	 2.18e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.22	   0.22	   0.22		E1

    
Progress : [======================================================>>                                            ]
Ratio    :   171/  315; Percent :  54.28%; Used Time :      00:04:59; Left Time :      00:04:17

D:\CATKINAS\Examples/result_map/par1/data252.mat

Run the sample 253 now @ T/K: 900 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.439. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.2343364498e-03
Q_N      =   9.2592689681e-04
Q_NH     =   1.1418081489e-05
Q_NH2    =   3.7028462988e-07
Q_v      =   9.9482794829e-01
P_H2     =   7.4999218657e-02
P_N2     =   2.4999739552e-02
P_NH3    =   5.2089502450e-07
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.1826606203307313e+02     8.1826606182424234e+02     2.0883081832853952e-07     9.9999999974478859e-01    (1):H2+2#<->2H#         1.648    0.646    2.100   1.10e+04   4.56e+07   2.42e-04 
2    :    9.5745210514003223e-04     9.5738249486725601e-04     6.9610272776179839e-08     9.9992729633952182e-01    (2):N2+2#<->2N#         2.623    0.797    2.100   3.87e-02   1.12e+03   3.47e-05 
3    :    7.3606069470678925e-01     7.3606055548624361e-01     1.3922054555235968e-07     9.9999981085724787e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.100   1.88e+05   6.48e+04   2.90e+00 
4    :    1.0992879638621659e-03     1.0991487433166134e-03     1.3922054555235968e-07     9.9987335388894527e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.100   2.27e+04   2.98e+03   7.62e+00 
5    :    2.2836686191678843e-07     8.9146316364428743e-08     1.3922054555235968e-07     3.9036450217068530e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.100   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0883081832853952e-07	   -6.9610272776179839e-08	    1.3922054555235968e-07	
Eapp : 	                     2.100	                     2.100	                     2.100	

Elapsed time: 00:00:01.834. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.82e-10	3.82e-10	3.82e-10	3.82e-10	3.82e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.63e-05	3.63e-05	3.63e-05	3.63e-05	3.63e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.89e-07	1.89e-07	1.89e-07	1.89e-07	1.89e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.27e-04	1.27e-04	1.27e-04	1.27e-04	1.27e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.10e-01	6.10e-01	6.10e-01	6.10e-01	6.10e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.82e-10	 3.82e-10	 3.82e-10		(1):H2+2#<->2H#     
   3.63e-05	 3.63e-05	 3.63e-05		(2):N2+2#<->2N#     
   1.89e-07	 1.89e-07	 1.89e-07		(3):N#+H#<->NH#+#   
   1.27e-04	 1.27e-04	 1.27e-04		(4):NH#+H#<->NH2#+# 
   6.10e-01	 6.10e-01	 6.10e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.16e-03	-5.16e-03	-5.16e-03	-5.16e-03	-5.16e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e-03	-1.13e-03	-1.13e-03	-1.13e-03	-1.13e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-05	-1.39e-05	-1.39e-05	-1.39e-05	-1.39e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.52e-07	-4.52e-07	-4.52e-07	-4.52e-07	-4.52e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.16e-03	-5.16e-03	-5.16e-03		Q_H  
  -1.13e-03	-1.13e-03	-1.13e-03		Q_N  
  -1.39e-05	-1.39e-05	-1.39e-05		Q_NH 
  -4.52e-07	-4.52e-07	-4.52e-07		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.56e-01	3.56e-01	3.56e-01	3.56e-01	3.56e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.56e-01	 3.56e-01	 3.56e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [=====================================================================================>>             ]
Ratio    :   269/  315; Percent :  85.39%; Used Time :      00:07:38; Left Time :      00:01:20

D:\CATKINAS\Examples/result_map/par1/data253.mat

Run the sample 254 now @ T/K: 900 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.419. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.3235474020e-03
Q_N      =   1.1640810056e-03
Q_NH     =   1.8071669517e-05
Q_NH2    =   7.3777713661e-07
Q_v      =   9.9349356215e-01
P_H2     =   1.1886503014e-01
P_N2     =   3.9621676712e-02
P_NH3    =   1.3062015939e-06
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2933797705735699e+03     1.2933797700499038e+03     5.2366625695713860e-07     9.9999999959511798e-01    (1):H2+2#<->2H#         1.648    0.646    2.101   1.10e+04   4.56e+07   2.42e-04 
2    :    1.5133820667135819e-03     1.5132075112945962e-03     1.7455541898571289e-07     9.9988465872377830e-01    (2):N2+2#<->2N#         2.623    0.797    2.101   3.87e-02   1.12e+03   3.47e-05 
3    :    1.1634183051490747e+00     1.1634179560382367e+00     3.4911083797142577e-07     9.9999969992664162e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.101   1.88e+05   6.48e+04   2.90e+00 
4    :    2.1874209792941534e-03     2.1870718684561816e-03     3.4911083797142577e-07     9.9984040070874514e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.101   2.27e+04   2.98e+03   7.62e+00 
5    :    5.7205574802557688e-07     2.2294491005415114e-07     3.4911083797142577e-07     3.8972584546809441e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.101   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.2366625695713860e-07	   -1.7455541898571289e-07	    3.4911083797142577e-07	
Eapp : 	                     2.101	                     2.101	                     2.101	

Elapsed time: 00:00:01.777. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.06e-10	6.06e-10	6.06e-10	6.06e-10	6.06e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.76e-05	5.76e-05	5.76e-05	5.76e-05	5.76e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.00e-07	3.00e-07	3.00e-07	3.00e-07	3.00e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.60e-04	1.60e-04	1.60e-04	1.60e-04	1.60e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.10e-01	6.10e-01	6.10e-01	6.10e-01	6.10e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.06e-10	 6.06e-10	 6.06e-10		(1):H2+2#<->2H#     
   5.76e-05	 5.76e-05	 5.76e-05		(2):N2+2#<->2N#     
   3.00e-07	 3.00e-07	 3.00e-07		(3):N#+H#<->NH#+#   
   1.60e-04	 1.60e-04	 1.60e-04		(4):NH#+H#<->NH2#+# 
   6.10e-01	 6.10e-01	 6.10e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.50e-03	-6.50e-03	-6.50e-03	-6.50e-03	-6.50e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e-03	-1.42e-03	-1.42e-03	-1.42e-03	-1.42e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.21e-05	-2.21e-05	-2.21e-05	-2.21e-05	-2.21e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.01e-07	-9.01e-07	-9.01e-07	-9.01e-07	-9.01e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.50e-03	-6.50e-03	-6.50e-03		Q_H  
  -1.42e-03	-1.42e-03	-1.42e-03		Q_N  
  -2.21e-05	-2.21e-05	-2.21e-05		Q_NH 
  -9.01e-07	-9.01e-07	-9.01e-07		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.56e-01	3.56e-01	3.56e-01	3.56e-01	3.56e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.56e-01	 3.56e-01	 3.56e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [================================>>                                                                  ]
Ratio    :   101/  315; Percent :  32.06%; Used Time :      00:03:06; Left Time :      00:06:42

D:\CATKINAS\Examples/result_map/par1/data254.mat

Run the sample 255 now @ T/K: 900 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.424. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.6906030025e-03
Q_N      =   1.4629606277e-03
Q_NH     =   2.8592067036e-05
Q_NH2    =   1.4694415900e-06
Q_v      =   9.9181637486e-01
P_H2     =   1.8838657143e-01
P_N2     =   6.2795523809e-02
P_NH3    =   3.2739560036e-06
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0429339952360092e+03     2.0429339939234551e+03     1.3125541217475437e-06     9.9999999935751516e-01    (1):H2+2#<->2H#         1.648    0.646    2.103   1.10e+04   4.56e+07   2.42e-04 
2    :    2.3904345360981063e-03     2.3899970180575238e-03     4.3751804058251456e-07     9.9981697133555614e-01    (2):N2+2#<->2N#         2.623    0.797    2.103   3.87e-02   1.12e+03   3.47e-05 
3    :    1.8375935747366348e+00     1.8375926997005536e+00     8.7503608116502913e-07     9.9999952381413759e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.103   1.88e+05   6.48e+04   2.90e+00 
4    :    4.3495445775334407e-03     4.3486695414522757e-03     8.7503608116502913e-07     9.9979882121781560e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.103   2.27e+04   2.98e+03   7.62e+00 
5    :    1.4319558384313099e-06     5.5691975726628080e-07     8.7503608116502913e-07     3.8892243903022844e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.103   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3125541217475437e-06	   -4.3751804058251456e-07	    8.7503608116502913e-07	
Eapp : 	                     2.103	                     2.103	                     2.103	

Elapsed time: 00:00:01.811. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.61e-10	9.61e-10	9.61e-10	9.61e-10	9.61e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.14e-05	9.14e-05	9.14e-05	9.14e-05	9.14e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.76e-07	4.76e-07	4.76e-07	4.76e-07	4.76e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.01e-04	2.01e-04	2.01e-04	2.01e-04	2.01e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.11e-01	6.11e-01	6.11e-01	6.11e-01	6.11e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.61e-10	 9.61e-10	 9.61e-10		(1):H2+2#<->2H#     
   9.14e-05	 9.14e-05	 9.14e-05		(2):N2+2#<->2N#     
   4.76e-07	 4.76e-07	 4.76e-07		(3):N#+H#<->NH#+#   
   2.01e-04	 2.01e-04	 2.01e-04		(4):NH#+H#<->NH2#+# 
   6.11e-01	 6.11e-01	 6.11e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.18e-03	-8.18e-03	-8.18e-03	-8.18e-03	-8.18e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e-03	-1.79e-03	-1.79e-03	-1.79e-03	-1.79e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.49e-05	-3.49e-05	-3.49e-05	-3.49e-05	-3.49e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.80e-06	-1.80e-06	-1.80e-06	-1.80e-06	-1.80e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.18e-03	-8.18e-03	-8.18e-03		Q_H  
  -1.79e-03	-1.79e-03	-1.79e-03		Q_N  
  -3.49e-05	-3.49e-05	-3.49e-05		Q_NH 
  -1.80e-06	-1.80e-06	-1.80e-06		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.56e-01	3.56e-01	3.56e-01	3.56e-01	3.56e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.56e-01	 3.56e-01	 3.56e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [====================================================================>>                              ]
Ratio    :   216/  315; Percent :  68.57%; Used Time :      00:06:12; Left Time :      00:02:54

D:\CATKINAS\Examples/result_map/par1/data255.mat

Run the sample 256 now @ T/K: 900 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.418. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.4050107005e-03
Q_N      =   1.8377325168e-03
Q_NH     =   4.5215965314e-05
Q_NH2    =   2.9253140148e-06
Q_v      =   9.8970911550e-01
P_H2     =   2.9856807594e-01
P_N2     =   9.9522691979e-02
P_NH3    =   8.2013166001e-06
Elapsed time: 00:00:00.132. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.2240395048081518e+03     3.2240395015201807e+03     3.2879708509562833e-06     9.9999999898017045e-01    (1):H2+2#<->2H#         1.648    0.646    2.105   1.10e+04   4.56e+07   2.42e-04 
2    :    3.7724446291509828e-03     3.7713486388673305e-03     1.0959902836520944e-06     9.9970947478587679e-01    (2):N2+2#<->2N#         2.623    0.797    2.105   3.87e-02   1.12e+03   3.47e-05 
3    :    2.8998273044083089e+00     2.8998251124277417e+00     2.1919805673041889e-06     9.9999924409961793e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.105   1.88e+05   6.48e+04   2.90e+00 
4    :    8.6409809840967654e-03     8.6387890035294623e-03     2.1919805673041889e-06     9.9974632734739977e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.105   2.27e+04   2.98e+03   7.62e+00 
5    :    3.5811523586020967e-06     1.3891717912979079e-06     2.1919805673041889e-06     3.8791194905769699e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.105   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.2879708509562833e-06	   -1.0959902836520944e-06	    2.1919805673041889e-06	
Eapp : 	                     2.105	                     2.105	                     2.105	

Elapsed time: 00:00:01.847. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.52e-09	1.52e-09	1.52e-09	1.52e-09	1.52e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.45e-04	1.45e-04	1.45e-04	1.45e-04	1.45e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.56e-07	7.56e-07	7.56e-07	7.56e-07	7.56e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.54e-04	2.54e-04	2.54e-04	2.54e-04	2.54e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.12e-01	6.12e-01	6.12e-01	6.12e-01	6.12e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.52e-09	 1.52e-09	 1.52e-09		(1):H2+2#<->2H#     
   1.45e-04	 1.45e-04	 1.45e-04		(2):N2+2#<->2N#     
   7.56e-07	 7.56e-07	 7.56e-07		(3):N#+H#<->NH#+#   
   2.54e-04	 2.54e-04	 2.54e-04		(4):NH#+H#<->NH2#+# 
   6.12e-01	 6.12e-01	 6.12e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e-02	-1.03e-02	-1.03e-02	-1.03e-02	-1.03e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.25e-03	-2.25e-03	-2.25e-03	-2.25e-03	-2.25e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.54e-05	-5.54e-05	-5.54e-05	-5.54e-05	-5.54e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.58e-06	-3.58e-06	-3.58e-06	-3.58e-06	-3.58e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.03e-02	-1.03e-02	-1.03e-02		Q_H  
  -2.25e-03	-2.25e-03	-2.25e-03		Q_N  
  -5.54e-05	-5.54e-05	-5.54e-05		Q_NH 
  -3.58e-06	-3.58e-06	-3.58e-06		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-01	3.55e-01	3.55e-01	3.55e-01	3.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-01	 3.55e-01	 3.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [===================>>                                                                               ]
Ratio    :    62/  315; Percent :  19.68%; Used Time :      00:02:01; Left Time :      00:08:25

D:\CATKINAS\Examples/result_map/par1/data256.mat

Run the sample 257 now @ T/K: 900 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.404. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0552861932e-02
Q_N      =   2.3071571784e-03
Q_NH     =   7.1463011316e-05
Q_NH2    =   5.8200672457e-06
Q_v      =   9.8706269781e-01
P_H2     =   4.7318721458e-01
P_N2     =   1.5772907153e-01
P_NH3    =   2.0529186848e-05
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.0823471448968839e+03     5.0823471366665754e+03     8.2303087714058054e-06     9.9999999838060871e-01    (1):H2+2#<->2H#         1.648    0.646    2.107   1.10e+04   4.56e+07   2.42e-04 
2    :    5.9468480958914218e-03     5.9441046596342868e-03     2.7434362571352686e-06     9.9953867389701267e-01    (2):N2+2#<->2N#         2.623    0.797    2.107   3.87e-02   1.12e+03   3.47e-05 
3    :    4.5708714020475751e+00     4.5708659151750606e+00     5.4868725142705372e-06     9.9999879960033178e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.107   1.88e+05   6.48e+04   2.90e+00 
4    :    1.7146857570346456e-02     1.7141370697832184e-02     5.4868725142705372e-06     9.9968000710965488e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.107   2.27e+04   2.98e+03   7.62e+00 
5    :    8.9456168811908366e-06     3.4587443669202998e-06     5.4868725142705372e-06     3.8664123590992339e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.107   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.2303087714058054e-06	   -2.7434362571352686e-06	    5.4868725142705372e-06	
Eapp : 	                     2.107	                     2.107	                     2.107	

Elapsed time: 00:00:01.801. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.42e-09	2.42e-09	2.42e-09	2.42e-09	2.42e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.30e-04	2.30e-04	2.30e-04	2.30e-04	2.30e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-06	1.20e-06	1.20e-06	1.20e-06	1.20e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.20e-04	3.20e-04	3.20e-04	3.20e-04	3.20e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.13e-01	6.13e-01	6.13e-01	6.13e-01	6.13e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.42e-09	 2.42e-09	 2.42e-09		(1):H2+2#<->2H#     
   2.30e-04	 2.30e-04	 2.30e-04		(2):N2+2#<->2N#     
   1.20e-06	 1.20e-06	 1.20e-06		(3):N#+H#<->NH#+#   
   3.20e-04	 3.20e-04	 3.20e-04		(4):NH#+H#<->NH2#+# 
   6.13e-01	 6.13e-01	 6.13e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.83e-03	-2.83e-03	-2.83e-03	-2.83e-03	-2.83e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.77e-05	-8.77e-05	-8.77e-05	-8.77e-05	-8.77e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.14e-06	-7.14e-06	-7.14e-06	-7.14e-06	-7.14e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.29e-02	-1.29e-02	-1.29e-02		Q_H  
  -2.83e-03	-2.83e-03	-2.83e-03		Q_N  
  -8.77e-05	-8.77e-05	-8.77e-05		Q_NH 
  -7.14e-06	-7.14e-06	-7.14e-06		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-01	3.55e-01	3.55e-01	3.55e-01	3.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-01	 3.55e-01	 3.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [===================================>>                                                               ]
Ratio    :   112/  315; Percent :  35.55%; Used Time :      00:03:23; Left Time :      00:06:16

D:\CATKINAS\Examples/result_map/par1/data257.mat

Run the sample 258 now @ T/K: 900 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.431. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3240308290e-02
Q_N      =   2.8943165250e-03
Q_NH     =   1.1286042485e-04
Q_NH2    =   1.1570277367e-05
Q_v      =   9.8374094448e-01
P_H2     =   7.4992299191e-01
P_N2     =   2.4997433064e-01
P_NH3    =   5.1338727082e-05
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0005530418354156e+03     8.0005530212533258e+03     2.0582090218017427e-05     9.9999999742741652e-01    (1):H2+2#<->2H#         1.648    0.646    2.109   1.10e+04   4.56e+07   2.42e-04 
2    :    9.3614371994816935e-03     9.3545765027423546e-03     6.8606967393391422e-06     9.9926713210876217e-01    (2):N2+2#<->2N#         2.623    0.797    2.109   3.87e-02   1.12e+03   3.47e-05 
3    :    7.1944183144196954e+00     7.1944045930262162e+00     1.3721393478678284e-05     9.9999809277235785e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.109   1.88e+05   6.48e+04   2.90e+00 
4    :    3.3976039268474888e-02     3.3962317874996206e-02     1.3721393478678284e-05     9.9959614499588212e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.109   2.27e+04   2.98e+03   7.62e+00 
5    :    2.2312791301891466e-05     8.5913978232131836e-06     1.3721393478678284e-05     3.8504361498172962e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.109   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0582090218017427e-05	   -6.8606967393391422e-06	    1.3721393478678284e-05	
Eapp : 	                     2.109	                     2.109	                     2.109	

Elapsed time: 00:00:01.925. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.83e-09	3.83e-09	3.83e-09	3.83e-09	3.83e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-04	3.65e-04	3.65e-04	3.65e-04	3.65e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.91e-06	1.91e-06	1.91e-06	1.91e-06	1.91e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.04e-04	4.04e-04	4.04e-04	4.04e-04	4.04e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.14e-01	6.14e-01	6.14e-01	6.14e-01	6.14e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.61	   0.61	   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.83e-09	 3.83e-09	 3.83e-09		(1):H2+2#<->2H#     
   3.65e-04	 3.65e-04	 3.65e-04		(2):N2+2#<->2N#     
   1.91e-06	 1.91e-06	 1.91e-06		(3):N#+H#<->NH#+#   
   4.04e-04	 4.04e-04	 4.04e-04		(4):NH#+H#<->NH2#+# 
   6.14e-01	 6.14e-01	 6.14e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.61	   0.61	   0.61		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.63e-02	-1.63e-02	-1.63e-02	-1.63e-02	-1.63e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.56e-03	-3.56e-03	-3.56e-03	-3.56e-03	-3.56e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-04	-1.39e-04	-1.39e-04	-1.39e-04	-1.39e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e-05	-1.42e-05	-1.42e-05	-1.42e-05	-1.42e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.63e-02	-1.63e-02	-1.63e-02		Q_H  
  -3.56e-03	-3.56e-03	-3.56e-03		Q_N  
  -1.39e-04	-1.39e-04	-1.39e-04		Q_NH 
  -1.42e-05	-1.42e-05	-1.42e-05		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-01	3.55e-01	3.55e-01	3.55e-01	3.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-01	 3.55e-01	 3.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [================>>                                                                                  ]
Ratio    :    52/  315; Percent :  16.50%; Used Time :      00:01:48; Left Time :      00:09:18

D:\CATKINAS\Examples/result_map/par1/data258.mat

Run the sample 259 now @ T/K: 900 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.407. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6597466278e-02
Q_N      =   3.6274031523e-03
Q_NH     =   1.7806483068e-04
Q_NH2    =   2.2978478660e-05
Q_v      =   9.7957408726e-01
P_H2     =   1.1884775527e+00
P_N2     =   3.9615918422e-01
P_NH3    =   1.2822780761e-04
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2572087775862390e+04     1.2572087724454877e+04     5.1407513482587549e-05     9.9999999591098043e-01    (1):H2+2#<->2H#         1.648    0.646    2.113   1.10e+04   4.56e+07   2.42e-04 
2    :    1.4710584326443916e-02     1.4693448488616387e-02     1.7135837827529181e-05     9.9883513547475300e-01    (2):N2+2#<->2N#         2.623    0.797    2.113   3.87e-02   1.12e+03   3.47e-05 
3    :    1.1302881783372170e+01     1.1302847511696516e+01     3.4271675655058362e-05     9.9999696788161530e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.113   1.88e+05   6.48e+04   2.90e+00 
4    :    6.7197469327193643e-02     6.7163197651538581e-02     3.4271675655058362e-05     9.9948998562002112e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.113   2.27e+04   2.98e+03   7.62e+00 
5    :    5.5548853866448573e-05     2.1277178211390208e-05     3.4271675655058362e-05     3.8303541352167469e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.113   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.1407513482587549e-05	   -1.7135837827529181e-05	    3.4271675655058362e-05	
Eapp : 	                     2.113	                     2.113	                     2.113	

Elapsed time: 00:00:01.729. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.08e-09	6.08e-09	6.08e-09	6.08e-09	6.08e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.80e-04	5.80e-04	5.80e-04	5.80e-04	5.80e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.03e-06	3.03e-06	3.03e-06	3.03e-06	3.03e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.10e-04	5.10e-04	5.10e-04	5.10e-04	5.10e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.16e-01	6.16e-01	6.16e-01	6.16e-01	6.16e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.08e-09	 6.08e-09	 6.08e-09		(1):H2+2#<->2H#     
   5.80e-04	 5.80e-04	 5.80e-04		(2):N2+2#<->2N#     
   3.03e-06	 3.03e-06	 3.03e-06		(3):N#+H#<->NH#+#   
   5.10e-04	 5.10e-04	 5.10e-04		(4):NH#+H#<->NH2#+# 
   6.16e-01	 6.16e-01	 6.16e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.05e-02	-2.05e-02	-2.05e-02	-2.05e-02	-2.05e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.48e-03	-4.48e-03	-4.48e-03	-4.48e-03	-4.48e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.20e-04	-2.20e-04	-2.20e-04	-2.20e-04	-2.20e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.84e-05	-2.84e-05	-2.84e-05	-2.84e-05	-2.84e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.05e-02	-2.05e-02	-2.05e-02		Q_H  
  -4.48e-03	-4.48e-03	-4.48e-03		Q_N  
  -2.20e-04	-2.20e-04	-2.20e-04		Q_NH 
  -2.84e-05	-2.84e-05	-2.84e-05		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-01	3.55e-01	3.55e-01	3.55e-01	3.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-01	 3.55e-01	 3.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [=========================================================>>                                         ]
Ratio    :   181/  315; Percent :  57.46%; Used Time :      00:05:12; Left Time :      00:03:55

D:\CATKINAS\Examples/result_map/par1/data259.mat

Run the sample 260 now @ T/K: 900 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.408. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.0782590266e-02
Q_N      =   4.5405046556e-03
Q_NH     =   2.8058569104e-04
Q_NH2    =   4.5575350073e-05
Q_v      =   9.7435074404e-01
P_H2     =   1.8834351862e+00
P_N2     =   6.2781172875e-01
P_NH3    =   3.1975825660e-04
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9711658505453586e+04     1.9711658377260046e+04     1.2819354236731791e-04     9.9999999349656232e-01    (1):H2+2#<->2H#         1.648    0.646    2.117   1.10e+04   4.56e+07   2.42e-04 
2    :    2.3064587189350082e-02     2.3021856008560975e-02     4.2731180789105977e-05     9.9814732514229276e-01    (2):N2+2#<->2N#         2.623    0.797    2.117   3.87e-02   1.12e+03   3.47e-05 
3    :    1.7715579576267906e+01     1.7715494113906328e+01     8.5462361578211954e-05     9.9999517586420417e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.117   1.88e+05   6.48e+04   2.90e+00 
4    :    1.3258615211936478e-01     1.3250068975778656e-01     8.5462361578211954e-05     9.9935542015352197e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.117   2.27e+04   2.98e+03   7.62e+00 
5    :    1.3795635922723078e-04     5.2493997649018844e-05     8.5462361578211954e-05     3.8051161934880356e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.117   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2819354236731791e-04	   -4.2731180789105977e-05	    8.5462361578211954e-05	
Eapp : 	                     2.117	                     2.117	                     2.117	

Elapsed time: 00:00:01.815. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.65e-09	9.65e-09	9.65e-09	9.65e-09	9.65e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.21e-04	9.21e-04	9.21e-04	9.21e-04	9.21e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.82e-06	4.82e-06	4.82e-06	4.82e-06	4.82e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-04	6.44e-04	6.44e-04	6.44e-04	6.44e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.18e-01	6.18e-01	6.18e-01	6.18e-01	6.18e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.65e-09	 9.65e-09	 9.65e-09		(1):H2+2#<->2H#     
   9.21e-04	 9.21e-04	 9.21e-04		(2):N2+2#<->2N#     
   4.82e-06	 4.82e-06	 4.82e-06		(3):N#+H#<->NH#+#   
   6.44e-04	 6.44e-04	 6.44e-04		(4):NH#+H#<->NH2#+# 
   6.18e-01	 6.18e-01	 6.18e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.58e-02	-2.58e-02	-2.58e-02	-2.58e-02	-2.58e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.63e-03	-5.63e-03	-5.63e-03	-5.63e-03	-5.63e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.48e-04	-3.48e-04	-3.48e-04	-3.48e-04	-3.48e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.65e-05	-5.65e-05	-5.65e-05	-5.65e-05	-5.65e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.58e-02	-2.58e-02	-2.58e-02		Q_H  
  -5.63e-03	-5.63e-03	-5.63e-03		Q_N  
  -3.48e-04	-3.48e-04	-3.48e-04		Q_NH 
  -5.65e-05	-5.65e-05	-5.65e-05		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.97e-01	-4.97e-01	-4.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-01	3.55e-01	3.55e-01	3.55e-01	3.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-01	 3.55e-01	 3.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [================================================================>>                                  ]
Ratio    :   204/  315; Percent :  64.76%; Used Time :      00:05:51; Left Time :      00:03:15

D:\CATKINAS\Examples/result_map/par1/data260.mat

Run the sample 261 now @ T/K: 900 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.506. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.5986154451e-02
Q_N      =   5.6742423538e-03
Q_NH     =   4.4140424501e-04
Q_NH2    =   9.0239195637e-05
Q_v      =   9.6780795975e-01
P_H2     =   2.9846102359e+00
P_N2     =   9.9487007865e-01
P_NH3    =   7.9569545789e-04
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.0818241077125851e+04     3.0818240758125427e+04     3.1900042387960465e-04     9.9999998964897374e-01    (1):H2+2#<->2H#         1.648    0.646    2.122   1.10e+04   4.56e+07   2.42e-04 
2    :    3.6060385692513942e-02     3.5954052217887410e-02     1.0633347462653489e-04     9.9705123856596434e-01    (2):N2+2#<->2N#         2.623    0.797    2.122   3.87e-02   1.12e+03   3.47e-05 
3    :    2.7682254739358473e+01     2.7682042072409221e+01     2.1266694925306978e-04     9.9999231757126528e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.122   1.88e+05   6.48e+04   2.90e+00 
4    :    2.6080234532262764e-01     2.6058967837337460e-01     2.1266694925306978e-04     9.9918456657669241e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.122   2.27e+04   2.98e+03   7.62e+00 
5    :    3.4154604969246165e-04     1.2887910043939189e-04     2.1266694925306978e-04     3.7734033391818905e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.122   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1900042387960465e-04	   -1.0633347462653489e-04	    2.1266694925306978e-04	
Eapp : 	                     2.122	                     2.122	                     2.122	

Elapsed time: 00:00:01.954. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e-08	1.53e-08	1.53e-08	1.53e-08	1.53e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.46e-03	1.46e-03	1.46e-03	1.46e-03	1.46e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.66e-06	7.66e-06	7.66e-06	7.66e-06	7.66e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.13e-04	8.13e-04	8.13e-04	8.13e-04	8.13e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.133. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.21e-01	6.21e-01	6.21e-01	6.21e-01	6.21e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e-08	 1.53e-08	 1.53e-08		(1):H2+2#<->2H#     
   1.46e-03	 1.46e-03	 1.46e-03		(2):N2+2#<->2N#     
   7.66e-06	 7.66e-06	 7.66e-06		(3):N#+H#<->NH#+#   
   8.13e-04	 8.13e-04	 8.13e-04		(4):NH#+H#<->NH2#+# 
   6.21e-01	 6.21e-01	 6.21e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.24e-02	-3.24e-02	-3.24e-02	-3.24e-02	-3.24e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.07e-03	-7.07e-03	-7.07e-03	-7.07e-03	-7.07e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.50e-04	-5.50e-04	-5.50e-04	-5.50e-04	-5.50e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.12e-04	-1.12e-04	-1.12e-04	-1.12e-04	-1.12e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.24e-02	-3.24e-02	-3.24e-02		Q_H  
  -7.07e-03	-7.07e-03	-7.07e-03		Q_N  
  -5.50e-04	-5.50e-04	-5.50e-04		Q_NH 
  -1.12e-04	-1.12e-04	-1.12e-04		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.97e-01	-4.97e-01	-4.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-01	3.55e-01	3.55e-01	3.55e-01	3.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-01	 3.55e-01	 3.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [==========================================================================================>>        ]
Ratio    :   286/  315; Percent :  90.79%; Used Time :      00:08:07; Left Time :      00:00:50

D:\CATKINAS\Examples/result_map/par1/data261.mat

Run the sample 262 now @ T/K: 900 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.427. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.2434140932e-02
Q_N      =   7.0759890503e-03
Q_NH     =   6.9289058620e-04
Q_NH2    =   1.7827061009e-04
Q_v      =   9.5961870882e-01
P_H2     =   4.7292182990e+00
P_N2     =   1.5764060997e+00
P_NH3    =   1.9745230990e-03
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.8009658738477330e+04     4.8009657946875843e+04     7.9160148434617402e-04     9.9999998351162023e-01    (1):H2+2#<->2H#         1.648    0.646    2.128   1.10e+04   4.56e+07   2.42e-04 
2    :    5.6176042193415252e-02     5.5912175031966528e-02     2.6386716144872466e-04     9.9530285240565319e-01    (2):N2+2#<->2N#         2.623    0.797    2.128   3.87e-02   1.12e+03   3.47e-05 
3    :    4.3086489984071463e+01     4.3085962249748562e+01     5.2773432289744931e-04     9.9998775174484877e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.128   1.88e+05   6.48e+04   2.90e+00 
4    :    5.1097544680788576e-01     5.1044771248498833e-01     5.2773432289744931e-04     9.9896720218907920e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.128   2.27e+04   2.98e+03   7.62e+00 
5    :    8.4215917796480889e-04     3.1442485506735958e-04     5.2773432289744931e-04     3.7335561173507553e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.128   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.9160148434617402e-04	   -2.6386716144872466e-04	    5.2773432289744931e-04	
Eapp : 	                     2.128	                     2.128	                     2.128	

Elapsed time: 00:00:01.800. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.43e-08	2.43e-08	2.43e-08	2.43e-08	2.43e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.33e-03	2.33e-03	2.33e-03	2.33e-03	2.33e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.22e-05	1.22e-05	1.22e-05	1.22e-05	1.22e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.03e-03	1.03e-03	1.03e-03	1.03e-03	1.03e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-01	6.24e-01	6.24e-01	6.24e-01	6.24e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.43e-08	 2.43e-08	 2.43e-08		(1):H2+2#<->2H#     
   2.33e-03	 2.33e-03	 2.33e-03		(2):N2+2#<->2N#     
   1.22e-05	 1.22e-05	 1.22e-05		(3):N#+H#<->NH#+#   
   1.03e-03	 1.03e-03	 1.03e-03		(4):NH#+H#<->NH2#+# 
   6.24e-01	 6.24e-01	 6.24e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.07e-02	-4.07e-02	-4.07e-02	-4.07e-02	-4.07e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.88e-03	-8.88e-03	-8.88e-03	-8.88e-03	-8.88e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.69e-04	-8.69e-04	-8.69e-04	-8.69e-04	-8.69e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.24e-04	-2.24e-04	-2.24e-04	-2.24e-04	-2.24e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.20	  -1.20	  -1.20	  -1.20	  -1.20		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.07e-02	-4.07e-02	-4.07e-02		Q_H  
  -8.88e-03	-8.88e-03	-8.88e-03		Q_N  
  -8.69e-04	-8.69e-04	-8.69e-04		Q_NH 
  -2.24e-04	-2.24e-04	-2.24e-04		Q_NH2
  -1.20e+00	-1.20e+00	-1.20e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.20	  -1.20	  -1.20		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.54e-01	3.54e-01	3.54e-01	3.54e-01	3.54e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.54e-01	 3.54e-01	 3.54e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [===============================================================================>>                   ]
Ratio    :   249/  315; Percent :  79.04%; Used Time :      00:07:06; Left Time :      00:01:55

D:\CATKINAS\Examples/result_map/par1/data262.mat

Run the sample 263 now @ T/K: 900 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.413. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.0389247757e-02
Q_N      =   8.7991481650e-03
Q_NH     =   1.0845231017e-03
Q_NH2    =   3.5112132351e-04
Q_v      =   9.4937595965e-01
P_H2     =   7.4926776418e+00
P_N2     =   2.4975592139e+00
P_NH3    =   4.8815721068e-03
Elapsed time: 00:00:00.125. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.4448397403219467e+04     7.4448395446159688e+04     1.9570597718283071e-03     9.9999997371253324e-01    (1):H2+2#<->2H#         1.648    0.646    2.135   1.10e+04   4.56e+07   2.42e-04 
2    :    8.7111977540543659e-02     8.6459624283267561e-02     6.5235325727610238e-04     9.9251132535738285e-01    (2):N2+2#<->2N#         2.623    0.797    2.135   3.87e-02   1.12e+03   3.47e-05 
3    :    6.6720295265584980e+01     6.6718990559070420e+01     1.3047065145522048e-03     9.9998044513278372e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.135   1.88e+05   6.48e+04   2.90e+00 
4    :    9.9595001791717486e-01     9.9464531140262258e-01     1.3047065145522048e-03     9.9868998796015818e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.135   2.27e+04   2.98e+03   7.62e+00 
5    :    2.0655466373554407e-03     7.6084012280323605e-04     1.3047065145522048e-03     3.6834807263289598e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.135   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.9570597718283071e-03	   -6.5235325727610238e-04	    1.3047065145522048e-03	
Eapp : 	                     2.135	                     2.135	                     2.135	

Elapsed time: 00:00:01.798. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.85e-08	3.85e-08	3.85e-08	3.85e-08	3.85e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.70e-03	3.70e-03	3.70e-03	3.70e-03	3.70e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.94e-05	1.94e-05	1.94e-05	1.94e-05	1.94e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.30e-03	1.30e-03	1.30e-03	1.30e-03	1.30e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.27e-01	6.27e-01	6.27e-01	6.27e-01	6.27e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.85e-08	 3.85e-08	 3.85e-08		(1):H2+2#<->2H#     
   3.70e-03	 3.70e-03	 3.70e-03		(2):N2+2#<->2N#     
   1.94e-05	 1.94e-05	 1.94e-05		(3):N#+H#<->NH#+#   
   1.30e-03	 1.30e-03	 1.30e-03		(4):NH#+H#<->NH2#+# 
   6.27e-01	 6.27e-01	 6.27e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.11e-02	-5.11e-02	-5.11e-02	-5.11e-02	-5.11e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.11e-02	-1.11e-02	-1.11e-02	-1.11e-02	-1.11e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e-03	-1.37e-03	-1.37e-03	-1.37e-03	-1.37e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.44e-04	-4.44e-04	-4.44e-04	-4.44e-04	-4.44e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.20	  -1.20	  -1.20	  -1.20	  -1.20		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.11e-02	-5.11e-02	-5.11e-02		Q_H  
  -1.11e-02	-1.11e-02	-1.11e-02		Q_N  
  -1.37e-03	-1.37e-03	-1.37e-03		Q_NH 
  -4.44e-04	-4.44e-04	-4.44e-04		Q_NH2
  -1.20e+00	-1.20e+00	-1.20e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.20	  -1.20	  -1.20		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.95e-01	-4.95e-01	-4.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.54e-01	3.54e-01	3.54e-01	3.54e-01	3.54e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.54e-01	 3.54e-01	 3.54e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [=====================>>                                                                             ]
Ratio    :    67/  315; Percent :  21.26%; Used Time :      00:02:13; Left Time :      00:08:22

D:\CATKINAS\Examples/result_map/par1/data263.mat

Run the sample 264 now @ T/K: 900 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.379. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.0147757827e-02
Q_N      =   1.0900546749e-02
Q_NH     =   1.6909243661e-03
Q_NH2    =   6.8876515175e-04
Q_v      =   9.3657200591e-01
P_H2     =   1.1868687113e+01
P_N2     =   3.9562290377e+00
P_NH3    =   1.2007887031e-02
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1476960075680265e+05     1.1476959594274846e+05     4.8140541897083366e-03     9.9999995805462283e-01    (1):H2+2#<->2H#         1.648    0.646    2.144   1.10e+04   4.56e+07   2.42e-04 
2    :    1.3429176761609388e-01     1.3268708288619110e-01     1.6046847299027789e-03     9.8805075874427262e-01    (2):N2+2#<->2N#         2.623    0.797    2.144   3.87e-02   1.12e+03   3.47e-05 
3    :    1.0262457369319087e+02     1.0262136432373107e+02     3.2093694598055579e-03     9.9996872708607398e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.144   1.88e+05   6.48e+04   2.90e+00 
4    :    1.9280073000720026e+00     1.9247979306121972e+00     3.2093694598055579e-03     9.9833539558709883e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.144   2.27e+04   2.98e+03   7.62e+00 
5    :    5.0307730005207966e-03     1.8214035407152387e-03     3.2093694598055579e-03     3.6205242027948448e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.144   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.8140541897083366e-03	   -1.6046847299027789e-03	    3.2093694598055579e-03	
Eapp : 	                     2.144	                     2.144	                     2.144	

Elapsed time: 00:00:01.730. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.09e-08	6.09e-08	6.09e-08	6.09e-08	6.09e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.89e-03	5.89e-03	5.89e-03	5.89e-03	5.89e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.09e-05	3.09e-05	3.09e-05	3.09e-05	3.09e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.65e-03	1.65e-03	1.65e-03	1.65e-03	1.65e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.31e-01	6.31e-01	6.31e-01	6.31e-01	6.31e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.09e-08	 6.09e-08	 6.09e-08		(1):H2+2#<->2H#     
   5.89e-03	 5.89e-03	 5.89e-03		(2):N2+2#<->2N#     
   3.09e-05	 3.09e-05	 3.09e-05		(3):N#+H#<->NH#+#   
   1.65e-03	 1.65e-03	 1.65e-03		(4):NH#+H#<->NH2#+# 
   6.31e-01	 6.31e-01	 6.31e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.41e-02	-6.41e-02	-6.41e-02	-6.41e-02	-6.41e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.39e-02	-1.39e-02	-1.39e-02	-1.39e-02	-1.39e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.16e-03	-2.16e-03	-2.16e-03	-2.16e-03	-2.16e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.80e-04	-8.80e-04	-8.80e-04	-8.80e-04	-8.80e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.20	  -1.20	  -1.20	  -1.20	  -1.20		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.41e-02	-6.41e-02	-6.41e-02		Q_H  
  -1.39e-02	-1.39e-02	-1.39e-02		Q_N  
  -2.16e-03	-2.16e-03	-2.16e-03		Q_NH 
  -8.80e-04	-8.80e-04	-8.80e-04		Q_NH2
  -1.20e+00	-1.20e+00	-1.20e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.20	  -1.20	  -1.20		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.45	  -1.45	  -1.45	  -1.45	  -1.45		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.45e+00	-1.45e+00	-1.45e+00		P_H2 
  -4.94e-01	-4.94e-01	-4.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.45	  -1.45	  -1.45		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-01	3.55e-01	3.55e-01	3.55e-01	3.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.35	   0.35	   0.35	   0.35	   0.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-01	 3.55e-01	 3.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.35	   0.35	   0.35		E1

    
Progress : [==============>>                                                                                    ]
Ratio    :    47/  315; Percent :  14.92%; Used Time :      00:01:39; Left Time :      00:09:36

D:\CATKINAS\Examples/result_map/par1/data264.mat

Run the sample 265 now @ T/K: 900 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.382. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.2028230534e-02
Q_N      =   1.3434251243e-02
Q_NH     =   2.6224227857e-03
Q_NH2    =   1.3436097836e-03
Q_v      =   9.2057148565e-01
P_H2     =   1.8795147769e+01
P_N2     =   6.2650492564e+00
P_NH3    =   2.9333644776e-02
Elapsed time: 00:00:00.124. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.7559115137897644e+05     1.7559113961889283e+05     1.1760083615666897e-02     9.9999993302576173e-01    (1):H2+2#<->2H#         1.648    0.646    2.154   1.10e+04   4.56e+07   2.42e-04 
2    :    2.0545898862534992e-01     2.0153896075346095e-01     3.9200278718889659e-03     9.8092063093410309e-01    (2):N2+2#<->2N#         2.623    0.797    2.154   3.87e-02   1.12e+03   3.47e-05 
3    :    1.5644238300684538e+02     1.5643454295110158e+02     7.8400557437779319e-03     9.9994988534696871e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.154   1.88e+05   6.48e+04   2.90e+00 
4    :    3.6984953223503814e+00     3.6906552666066035e+00     7.8400557437779319e-03     9.9788020395851262e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.154   2.27e+04   2.98e+03   7.62e+00 
5    :    1.2138767287263956e-02     4.2987115434860237e-03     7.8400557437779319e-03     3.5413081425461129e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.154   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1760083615666897e-02	   -3.9200278718889659e-03	    7.8400557437779319e-03	
Eapp : 	                     2.154	                     2.154	                     2.154	

Elapsed time: 00:00:01.816. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.61e-08	9.61e-08	9.61e-08	9.61e-08	9.61e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.37e-03	9.37e-03	9.37e-03	9.37e-03	9.37e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.92e-05	4.92e-05	4.92e-05	4.92e-05	4.92e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.09e-03	2.09e-03	2.09e-03	2.09e-03	2.09e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.36e-01	6.36e-01	6.36e-01	6.36e-01	6.36e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.61e-08	 9.61e-08	 9.61e-08		(1):H2+2#<->2H#     
   9.37e-03	 9.37e-03	 9.37e-03		(2):N2+2#<->2N#     
   4.92e-05	 4.92e-05	 4.92e-05		(3):N#+H#<->NH#+#   
   2.09e-03	 2.09e-03	 2.09e-03		(4):NH#+H#<->NH2#+# 
   6.36e-01	 6.36e-01	 6.36e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.03e-02	-8.03e-02	-8.03e-02	-8.03e-02	-8.03e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.74e-02	-1.74e-02	-1.74e-02	-1.74e-02	-1.74e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.39e-03	-3.39e-03	-3.39e-03	-3.39e-03	-3.39e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.74e-03	-1.74e-03	-1.74e-03	-1.74e-03	-1.74e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.03e-02	-8.03e-02	-8.03e-02		Q_H  
  -1.74e-02	-1.74e-02	-1.74e-02		Q_N  
  -3.39e-03	-3.39e-03	-3.39e-03		Q_NH 
  -1.74e-03	-1.74e-03	-1.74e-03		Q_NH2
  -1.19e+00	-1.19e+00	-1.19e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.19	  -1.19	  -1.19		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e+00	-1.44e+00	-1.44e+00		P_H2 
  -4.92e-01	-4.92e-01	-4.92e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.44	  -1.44	  -1.44		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.55e-01	3.55e-01	3.55e-01	3.55e-01	3.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-01	 3.55e-01	 3.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [=============================================================>>                                     ]
Ratio    :   194/  315; Percent :  61.58%; Used Time :      00:05:35; Left Time :      00:03:33

D:\CATKINAS\Examples/result_map/par1/data265.mat

Run the sample 266 now @ T/K: 900 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.387. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.6345769980e-02
Q_N      =   1.6438894211e-02
Q_NH     =   4.0372049869e-03
Q_NH2    =   2.6009255851e-03
Q_v      =   9.0057720524e-01
P_H2     =   2.9751582648e+01
P_N2     =   9.9171942159e+00
P_NH3    =   7.0970095761e-02
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.6600746123605280e+05     2.6600743278359604e+05     2.8452456785993677e-02     9.9999989303887693e-01    (1):H2+2#<->2H#         1.648    0.646    2.166   1.10e+04   4.56e+07   2.42e-04 
2    :    3.1125500073974727e-01     3.0177084847774938e-01     9.4841522619978913e-03     9.6952931763519534e-01    (2):N2+2#<->2N#         2.623    0.797    2.166   3.87e-02   1.12e+03   3.47e-05 
3    :    2.3561836851709793e+02     2.3559940021257393e+02     1.8968304523995783e-02     9.9991949564610194e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.166   1.88e+05   6.48e+04   2.90e+00 
4    :    7.0080751816647791e+00     6.9891068771407836e+00     1.8968304523995783e-02     9.9729336457839057e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.166   2.27e+04   2.98e+03   7.62e+00 
5    :    2.8921774929212069e-02     9.9534704052162866e-03     1.8968304523995783e-02     3.4415143709464768e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.166   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.8452456785993677e-02	   -9.4841522619978913e-03	    1.8968304523995783e-02	
Eapp : 	                     2.166	                     2.166	                     2.166	

Elapsed time: 00:00:01.741. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.51e-07	1.51e-07	1.51e-07	1.51e-07	1.51e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.49e-02	1.49e-02	1.49e-02	1.49e-02	1.49e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.81e-05	7.81e-05	7.81e-05	7.81e-05	7.81e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.64e-03	2.64e-03	2.64e-03	2.64e-03	2.64e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.40e-01	6.40e-01	6.40e-01	6.40e-01	6.40e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e-07	 1.51e-07	 1.51e-07		(1):H2+2#<->2H#     
   1.49e-02	 1.49e-02	 1.49e-02		(2):N2+2#<->2N#     
   7.81e-05	 7.81e-05	 7.81e-05		(3):N#+H#<->NH#+#   
   2.64e-03	 2.64e-03	 2.64e-03		(4):NH#+H#<->NH2#+# 
   6.40e-01	 6.40e-01	 6.40e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.00e-01	-1.00e-01	-1.00e-01	-1.00e-01	-1.00e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.16e-02	-2.16e-02	-2.16e-02	-2.16e-02	-2.16e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.31e-03	-5.31e-03	-5.31e-03	-5.31e-03	-5.31e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.42e-03	-3.42e-03	-3.42e-03	-3.42e-03	-3.42e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e-01	-1.00e-01	-1.00e-01		Q_H  
  -2.16e-02	-2.16e-02	-2.16e-02		Q_N  
  -5.31e-03	-5.31e-03	-5.31e-03		Q_NH 
  -3.42e-03	-3.42e-03	-3.42e-03		Q_NH2
  -1.18e+00	-1.18e+00	-1.18e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.18	  -1.18	  -1.18		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.91e-01	-4.91e-01	-4.91e-01	-4.91e-01	-4.91e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.41	  -1.41	  -1.41	  -1.41	  -1.41		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.41e+00	-1.41e+00	-1.41e+00		P_H2 
  -4.91e-01	-4.91e-01	-4.91e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.41	  -1.41	  -1.41		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.57e-01	3.57e-01	3.57e-01	3.57e-01	3.57e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.57e-01	 3.57e-01	 3.57e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [=========================>>                                                                         ]
Ratio    :    80/  315; Percent :  25.39%; Used Time :      00:02:29; Left Time :      00:07:27

D:\CATKINAS\Examples/result_map/par1/data266.mat

Run the sample 267 now @ T/K: 900 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.368. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.3362501656e-02
Q_N      =   1.9913823180e-02
Q_NH     =   6.1510330623e-03
Q_NH2    =   4.9804719487e-03
Q_v      =   8.7559217015e-01
P_H2     =   4.7067731134e+01
P_N2     =   1.5689243711e+01
P_NH3    =   1.6937980136e-01
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.9780372664041677e+05     3.9780365873475274e+05     6.7905664026993579e-02     9.9999982929857245e-01    (1):H2+2#<->2H#         1.648    0.646    2.179   1.10e+04   4.56e+07   2.42e-04 
2    :    4.6546964755947851e-01     4.4283442621714736e-01     2.2635221342331192e-02     9.5137121945327530e-01    (2):N2+2#<->2N#         2.623    0.797    2.179   3.87e-02   1.12e+03   3.47e-05 
3    :    3.4904280579183745e+02     3.4899753534915283e+02     4.5270442684662383e-02     9.9987030117242504e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.179   1.88e+05   6.48e+04   2.90e+00 
4    :    1.3057303933303102e+01     1.3012033490618439e+01     4.5270442684662383e-02     9.9653294103316392e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.179   2.27e+04   2.98e+03   7.62e+00 
5    :    6.7725935758070732e-02     2.2455493073408352e-02     4.5270442684662383e-02     3.3156416108628495e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.179   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.7905664026993579e-02	   -2.2635221342331192e-02	    4.5270442684662383e-02	
Eapp : 	                     2.179	                     2.179	                     2.179	

Elapsed time: 00:00:01.791. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.35e-07	2.35e-07	2.35e-07	2.35e-07	2.35e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.36e-02	2.36e-02	2.36e-02	2.36e-02	2.36e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.23e-04	1.23e-04	1.23e-04	1.23e-04	1.23e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.33e-03	3.33e-03	3.33e-03	3.33e-03	3.33e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-01	6.44e-01	6.44e-01	6.44e-01	6.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.35e-07	 2.35e-07	 2.35e-07		(1):H2+2#<->2H#     
   2.36e-02	 2.36e-02	 2.36e-02		(2):N2+2#<->2N#     
   1.23e-04	 1.23e-04	 1.23e-04		(3):N#+H#<->NH#+#   
   3.33e-03	 3.33e-03	 3.33e-03		(4):NH#+H#<->NH2#+# 
   6.44e-01	 6.44e-01	 6.44e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e-01	-1.25e-01	-1.25e-01	-1.25e-01	-1.25e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.67e-02	-2.67e-02	-2.67e-02	-2.67e-02	-2.67e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.25e-03	-8.25e-03	-8.25e-03	-8.25e-03	-8.25e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.68e-03	-6.68e-03	-6.68e-03	-6.68e-03	-6.68e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.25e-01	-1.25e-01	-1.25e-01		Q_H  
  -2.67e-02	-2.67e-02	-2.67e-02		Q_N  
  -8.25e-03	-8.25e-03	-8.25e-03		Q_NH 
  -6.68e-03	-6.68e-03	-6.68e-03		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H
  -0.03	  -0.03	  -0.03		Q_N
  -1.17	  -1.17	  -1.17		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.89e-01	-4.89e-01	-4.89e-01	-4.89e-01	-4.89e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e+00	-1.38e+00	-1.38e+00		P_H2 
  -4.89e-01	-4.89e-01	-4.89e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.38	  -1.38	  -1.38		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.59e-01	3.59e-01	3.59e-01	3.59e-01	3.59e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.59e-01	 3.59e-01	 3.59e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [======================================>>                                                            ]
Ratio    :   121/  315; Percent :  38.41%; Used Time :      00:03:40; Left Time :      00:06:00

D:\CATKINAS\Examples/result_map/par1/data267.mat

Run the sample 268 now @ T/K: 900 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.332. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1320274795e-01
Q_N      =   2.3777547275e-02
Q_NH     =   9.2334958984e-03
Q_NH2    =   9.3906756061e-03
Q_v      =   8.4439553327e-01
P_H2     =   7.4405351065e+01
P_N2     =   2.4801783688e+01
P_NH3    =   3.9643262313e-01
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.8484107868983434e+05     5.8484091975694918e+05     1.5893288514124140e-01     9.9999972824602967e-01    (1):H2+2#<->2H#         1.648    0.646    2.193   1.10e+04   4.56e+07   2.42e-04 
2    :    6.8432182140448639e-01     6.3134419302407263e-01     5.2977628380413797e-02     9.2258375120687552e-01    (2):N2+2#<->2N#         2.623    0.797    2.193   3.87e-02   1.12e+03   3.47e-05 
3    :    5.0533058831185571e+02     5.0522463305509490e+02     1.0595525676082759e-01     9.9979032487007213e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.193   1.88e+05   6.48e+04   2.90e+00 
4    :    2.3766000482104033e+01     2.3660045225343207e+01     1.0595525676082759e-01     9.9554172958800480e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.193   2.27e+04   2.98e+03   7.62e+00 
5    :    1.5483382528788753e-01     4.8878568527059935e-02     1.0595525676082759e-01     3.1568404666214528e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.193   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5893288514124140e-01	   -5.2977628380413797e-02	    1.0595525676082759e-01	
Eapp : 	                     2.193	                     2.193	                     2.193	

Elapsed time: 00:00:01.744. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.60e-07	3.60e-07	3.60e-07	3.60e-07	3.60e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.73e-02	3.73e-02	3.73e-02	3.73e-02	3.73e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.93e-04	1.93e-04	1.93e-04	1.93e-04	1.93e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.17e-03	4.17e-03	4.17e-03	4.17e-03	4.17e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.109. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.46e-01	6.46e-01	6.46e-01	6.46e-01	6.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.04	   0.04	   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.60e-07	 3.60e-07	 3.60e-07		(1):H2+2#<->2H#     
   3.73e-02	 3.73e-02	 3.73e-02		(2):N2+2#<->2N#     
   1.93e-04	 1.93e-04	 1.93e-04		(3):N#+H#<->NH#+#   
   4.17e-03	 4.17e-03	 4.17e-03		(4):NH#+H#<->NH2#+# 
   6.46e-01	 6.46e-01	 6.46e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.56e-01	-1.56e-01	-1.56e-01	-1.56e-01	-1.56e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.27e-02	-3.27e-02	-3.27e-02	-3.27e-02	-3.27e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e-02	-1.27e-02	-1.27e-02	-1.27e-02	-1.27e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.56e-01	-1.56e-01	-1.56e-01		Q_H  
  -3.27e-02	-3.27e-02	-3.27e-02		Q_N  
  -1.27e-02	-1.27e-02	-1.27e-02		Q_NH 
  -1.29e-02	-1.29e-02	-1.29e-02		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01		Q_NH2
  -1.16	  -1.16	  -1.16		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.33e+00	-1.33e+00	-1.33e+00	-1.33e+00	-1.33e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.86e-01	-4.86e-01	-4.86e-01	-4.86e-01	-4.86e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.33	  -1.33	  -1.33	  -1.33	  -1.33		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.33e+00	-1.33e+00	-1.33e+00		P_H2 
  -4.86e-01	-4.86e-01	-4.86e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.33	  -1.33	  -1.33		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.63e-01	3.63e-01	3.63e-01	3.63e-01	3.63e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.63e-01	 3.63e-01	 3.63e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [==========================================>>                                                        ]
Ratio    :   133/  315; Percent :  42.22%; Used Time :      00:03:57; Left Time :      00:05:31

D:\CATKINAS\Examples/result_map/par1/data268.mat

Run the sample 269 now @ T/K: 900 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.127. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.591
Elapsed time: 00:00:00.259. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3572686484e-01
Q_N      =   2.7802615664e-02
Q_NH     =   1.3566581660e-02
Q_NH2    =   1.7317126414e-02
Q_v      =   8.0558681142e-01
P_H2     =   1.1751386074e+02
P_N2     =   3.9171286914e+01
P_NH3    =   9.0208579744e-01
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.4072823795038776e+05     8.4072787629725924e+05     3.6165312859898940e-01     9.9999956983349403e-01    (1):H2+2#<->2H#         1.648    0.646    2.206   1.10e+04   4.56e+07   2.42e-04 
2    :    9.8373506934439314e-01     8.6318402647806336e-01     1.2055104286632980e-01     8.7745578395749313e-01    (2):N2+2#<->2N#         2.623    0.797    2.206   3.87e-02   1.12e+03   3.47e-05 
3    :    7.0843994053090319e+02     7.0819883844517051e+02     2.4110208573265959e-01     9.9965967180569748e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.206   1.88e+05   6.48e+04   2.90e+00 
4    :    4.1866747423664037e+01     4.1625645337931381e+01     2.4110208573265959e-01     9.9424120332795707e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.206   2.27e+04   2.98e+03   7.62e+00 
5    :    3.4233687387016953e-01     1.0123478813750991e-01     2.4110208573265959e-01     2.9571686798747532e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.206   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.6165312859898940e-01	   -1.2055104286632980e-01	    2.4110208573265959e-01	
Eapp : 	                     2.206	                     2.206	                     2.206	

Elapsed time: 00:00:02.434. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.126. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.37e-07	5.37e-07	5.37e-07	5.37e-07	5.37e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.85e-02	5.85e-02	5.85e-02	5.85e-02	5.85e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.99e-04	2.99e-04	2.99e-04	2.99e-04	2.99e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.16e-03	5.16e-03	5.16e-03	5.16e-03	5.16e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.45e-01	6.45e-01	6.45e-01	6.45e-01	6.45e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.06	   0.06	   0.06	   0.06	   0.06		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.37e-07	 5.37e-07	 5.37e-07		(1):H2+2#<->2H#     
   5.85e-02	 5.85e-02	 5.85e-02		(2):N2+2#<->2N#     
   2.99e-04	 2.99e-04	 2.99e-04		(3):N#+H#<->NH#+#   
   5.16e-03	 5.16e-03	 5.16e-03		(4):NH#+H#<->NH2#+# 
   6.45e-01	 6.45e-01	 6.45e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.93e-01	-1.93e-01	-1.93e-01	-1.93e-01	-1.93e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.94e-02	-3.94e-02	-3.94e-02	-3.94e-02	-3.94e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.92e-02	-1.92e-02	-1.92e-02	-1.92e-02	-1.92e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.46e-02	-2.46e-02	-2.46e-02	-2.46e-02	-2.46e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.14	  -1.14	  -1.14	  -1.14	  -1.14		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.93e-01	-1.93e-01	-1.93e-01		Q_H  
  -3.94e-02	-3.94e-02	-3.94e-02		Q_N  
  -1.92e-02	-1.92e-02	-1.92e-02		Q_NH 
  -2.46e-02	-2.46e-02	-2.46e-02		Q_NH2
  -1.14e+00	-1.14e+00	-1.14e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H  
  -0.04	  -0.04	  -0.04		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.14	  -1.14	  -1.14		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.83e-01	-4.83e-01	-4.83e-01	-4.83e-01	-4.83e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.26e+00	-1.26e+00	-1.26e+00		P_H2 
  -4.83e-01	-4.83e-01	-4.83e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.26	  -1.26	  -1.26		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.70e-01	3.70e-01	3.70e-01	3.70e-01	3.70e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.70e-01	 3.70e-01	 3.70e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [================================================================================>>                  ]
Ratio    :   255/  315; Percent :  80.95%; Used Time :      00:07:17; Left Time :      00:01:44

D:\CATKINAS\Examples/result_map/par1/data269.mat

Run the sample 270 now @ T/K: 900 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.386. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6038840432e-01
Q_N      =   3.1532034845e-02
Q_NH     =   1.9323890781e-02
Q_NH2    =   3.0931448839e-02
Q_v      =   7.5782422121e-01
P_H2     =   1.8543479567e+02
P_N2     =   6.1811598557e+01
P_NH3    =   1.9711244618e+00
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1740052487238762e+06     1.1740044584849316e+06     7.9023894454462340e-01     9.9999932688636151e-01    (1):H2+2#<->2H#         1.648    0.646    2.217   1.10e+04   4.56e+07   2.42e-04 
2    :    1.3737020866333933e+00     1.1102891051185189e+00     2.6341298151487447e-01     8.0824591876362728e-01    (2):N2+2#<->2N#         2.623    0.797    2.217   3.87e-02   1.12e+03   3.47e-05 
3    :    9.4945968485563355e+02     9.4893285889260380e+02     5.2682596302974893e-01     9.9944513077128716e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.217   1.88e+05   6.48e+04   2.90e+00 
4    :    7.0469390066729375e+01     6.9942564103699624e+01     5.2682596302974893e-01     9.9252404536876393e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.217   2.27e+04   2.98e+03   7.62e+00 
5    :    7.2257888308704332e-01     1.9575292005729436e-01     5.2682596302974893e-01     2.7090871964177449e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.217   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.9023894454462340e-01	   -2.6341298151487447e-01	    5.2682596302974893e-01	
Eapp : 	                     2.217	                     2.217	                     2.217	

Elapsed time: 00:00:01.686. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.70e-07	7.70e-07	7.70e-07	7.70e-07	7.70e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.05e-02	9.05e-02	9.05e-02	9.05e-02	9.05e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.49e-04	4.49e-04	4.49e-04	4.49e-04	4.49e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.26e-03	6.26e-03	6.26e-03	6.26e-03	6.26e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.39e-01	6.39e-01	6.39e-01	6.39e-01	6.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.09	   0.09	   0.09	   0.09	   0.09		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.70e-07	 7.70e-07	 7.70e-07		(1):H2+2#<->2H#     
   9.05e-02	 9.05e-02	 9.05e-02		(2):N2+2#<->2N#     
   4.49e-04	 4.49e-04	 4.49e-04		(3):N#+H#<->NH#+#   
   6.26e-03	 6.26e-03	 6.26e-03		(4):NH#+H#<->NH2#+# 
   6.39e-01	 6.39e-01	 6.39e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.09	   0.09	   0.09		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.36e-01	-2.36e-01	-2.36e-01	-2.36e-01	-2.36e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.65e-02	-4.65e-02	-4.65e-02	-4.65e-02	-4.65e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.85e-02	-2.85e-02	-2.85e-02	-2.85e-02	-2.85e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.56e-02	-4.56e-02	-4.56e-02	-4.56e-02	-4.56e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH2
  -1.12	  -1.12	  -1.12	  -1.12	  -1.12		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.36e-01	-2.36e-01	-2.36e-01		Q_H  
  -4.65e-02	-4.65e-02	-4.65e-02		Q_N  
  -2.85e-02	-2.85e-02	-2.85e-02		Q_NH 
  -4.56e-02	-4.56e-02	-4.56e-02		Q_NH2
  -1.12e+00	-1.12e+00	-1.12e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.03	  -0.03	  -0.03		Q_NH 
  -0.05	  -0.05	  -0.05		Q_NH2
  -1.12	  -1.12	  -1.12		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.80e-01	-4.80e-01	-4.80e-01	-4.80e-01	-4.80e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e+00	-1.16e+00	-1.16e+00		P_H2 
  -4.80e-01	-4.80e-01	-4.80e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.16	  -1.16	  -1.16		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.80e-01	3.80e-01	3.80e-01	3.80e-01	3.80e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.80e-01	 3.80e-01	 3.80e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [================================================================================>>                  ]
Ratio    :   252/  315; Percent :  80.00%; Used Time :      00:07:10; Left Time :      00:01:49

D:\CATKINAS\Examples/result_map/par1/data270.mat

Run the sample 271 now @ T/K: 900 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.443. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.8618384349e-01
Q_N      =   3.4219844605e-02
Q_NH     =   2.6328093001e-02
Q_NH2    =   5.2805661289e-02
Q_v      =   7.0046255761e-01
P_H2     =   2.9248025147e+02
P_N2     =   9.7493417158e+01
P_NH3    =   4.0667509593e+00
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5820064261988841e+06     1.5820047958071723e+06     1.6303917120183937e+00     9.9999896941524069e-01    (1):H2+2#<->2H#         1.648    0.646    2.224   1.10e+04   4.56e+07   2.42e-04 
2    :    1.8511037587771284e+00     1.3076398547709971e+00     5.4346390400613120e-01     7.0641089056771567e-01    (2):N2+2#<->2N#         2.623    0.797    2.224   3.87e-02   1.12e+03   3.47e-05 
3    :    1.1961112875931155e+03     1.1950243597851031e+03     1.0869278080122624e+00     9.9909128204098852e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.224   1.88e+05   6.48e+04   2.90e+00 
4    :    1.1145366815419612e+02     1.1036674034618386e+02     1.0869278080122624e+00     9.9024771614956186e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.224   2.27e+04   2.98e+03   7.62e+00 
5    :    1.4319719565055204e+00     3.4504414849325798e-01     1.0869278080122624e+00     2.4095733643784370e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.224   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6303917120183937e+00	   -5.4346390400613120e-01	    1.0869278080122624e+00	
Eapp : 	                     2.224	                     2.224	                     2.224	

Elapsed time: 00:00:01.713. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.03e-06	1.03e-06	1.03e-06	1.03e-06	1.03e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.37e-01	1.37e-01	1.37e-01	1.37e-01	1.37e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.46e-04	6.46e-04	6.46e-04	6.46e-04	6.46e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.32e-03	7.32e-03	7.32e-03	7.32e-03	7.32e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.26e-01	6.26e-01	6.26e-01	6.26e-01	6.26e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.14	   0.14	   0.14	   0.14	   0.14		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.03e-06	 1.03e-06	 1.03e-06		(1):H2+2#<->2H#     
   1.37e-01	 1.37e-01	 1.37e-01		(2):N2+2#<->2N#     
   6.46e-04	 6.46e-04	 6.46e-04		(3):N#+H#<->NH#+#   
   7.32e-03	 7.32e-03	 7.32e-03		(4):NH#+H#<->NH2#+# 
   6.26e-01	 6.26e-01	 6.26e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.14	   0.14	   0.14		(2):N2+2#<->2N#     
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.87e-01	-2.87e-01	-2.87e-01	-2.87e-01	-2.87e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.27e-02	-5.27e-02	-5.27e-02	-5.27e-02	-5.27e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.06e-02	-4.06e-02	-4.06e-02	-4.06e-02	-4.06e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.14e-02	-8.14e-02	-8.14e-02	-8.14e-02	-8.14e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH2
  -1.08	  -1.08	  -1.08	  -1.08	  -1.08		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.87e-01	-2.87e-01	-2.87e-01		Q_H  
  -5.27e-02	-5.27e-02	-5.27e-02		Q_N  
  -4.06e-02	-4.06e-02	-4.06e-02		Q_NH 
  -8.14e-02	-8.14e-02	-8.14e-02		Q_NH2
  -1.08e+00	-1.08e+00	-1.08e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.29	  -0.29	  -0.29		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.04	  -0.04	  -0.04		Q_NH 
  -0.08	  -0.08	  -0.08		Q_NH2
  -1.08	  -1.08	  -1.08		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.75e-01	-4.75e-01	-4.75e-01	-4.75e-01	-4.75e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.02	  -1.02	  -1.02	  -1.02	  -1.02		P_H2 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.02e+00	-1.02e+00	-1.02e+00		P_H2 
  -4.75e-01	-4.75e-01	-4.75e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.02	  -1.02	  -1.02		P_H2
  -0.48	  -0.48	  -0.48		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.95e-01	3.95e-01	3.95e-01	3.95e-01	3.95e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.39	   0.39	   0.39	   0.39	   0.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.95e-01	 3.95e-01	 3.95e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.39	   0.39	   0.39		E1

    
Progress : [====================>>                                                                              ]
Ratio    :    66/  315; Percent :  20.95%; Used Time :      00:02:06; Left Time :      00:08:06

D:\CATKINAS\Examples/result_map/par1/data271.mat

Run the sample 272 now @ T/K: 900 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.172. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.624
Elapsed time: 00:00:00.239. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.1193429848e-01
Q_N      =   3.4915168087e-02
Q_NH     =   3.3726738964e-02
Q_NH2    =   8.4719901512e-02
Q_v      =   6.3470389296e-01
P_H2     =   4.6157555069e+02
P_N2     =   1.5385851690e+02
P_NH3    =   7.7616384466e+00
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0498730482673394e+06     2.0498699365668390e+06     3.1117005003436224e+00     9.9999848200331087e-01    (1):H2+2#<->2H#         1.648    0.646    2.221   1.10e+04   4.56e+07   2.42e-04 
2    :    2.3985539134507707e+00     1.3613204133362300e+00     1.0372335001145410e+00     5.6755881354266269e-01    (2):N2+2#<->2N#         2.623    0.797    2.221   3.87e-02   1.12e+03   3.47e-05 
3    :    1.3892069523915725e+03     1.3871324853913434e+03     2.0744670002290819e+00     9.9850672572818777e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.221   1.88e+05   6.48e+04   2.90e+00 
4    :    1.6252065712439344e+02     1.6044619012416436e+02     2.0744670002290819e+00     9.8723567184052619e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.221   2.27e+04   2.98e+03   7.62e+00 
5    :    2.6151627683660297e+00     5.4069576813694809e-01     2.0744670002290819e+00     2.0675415491433377e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.221   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1117005003436224e+00	   -1.0372335001145410e+00	    2.0744670002290819e+00	
Eapp : 	                     2.221	                     2.221	                     2.221	

Elapsed time: 00:00:02.467. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.23e-06	1.23e-06	1.23e-06	1.23e-06	1.23e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.98e-01	1.98e-01	1.98e-01	1.98e-01	1.98e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.62e-04	8.62e-04	8.62e-04	8.62e-04	8.62e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.06e-03	8.06e-03	8.06e-03	8.06e-03	8.06e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.03e-01	6.03e-01	6.03e-01	6.03e-01	6.03e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.20	   0.20	   0.20	   0.20	   0.20		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.60	   0.60	   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.23e-06	 1.23e-06	 1.23e-06		(1):H2+2#<->2H#     
   1.98e-01	 1.98e-01	 1.98e-01		(2):N2+2#<->2N#     
   8.62e-04	 8.62e-04	 8.62e-04		(3):N#+H#<->NH#+#   
   8.06e-03	 8.06e-03	 8.06e-03		(4):NH#+H#<->NH2#+# 
   6.03e-01	 6.03e-01	 6.03e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.20	   0.20	   0.20		(2):N2+2#<->2N#     
   0.60	   0.60	   0.60		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.134. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.44e-01	-3.44e-01	-3.44e-01	-3.44e-01	-3.44e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.66e-02	-5.66e-02	-5.66e-02	-5.66e-02	-5.66e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.47e-02	-5.47e-02	-5.47e-02	-5.47e-02	-5.47e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.37e-01	-1.37e-01	-1.37e-01	-1.37e-01	-1.37e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e+00	-1.03e+00	-1.03e+00	-1.03e+00	-1.03e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH 
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_NH2
  -1.03	  -1.03	  -1.03	  -1.03	  -1.03		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.44e-01	-3.44e-01	-3.44e-01		Q_H  
  -5.66e-02	-5.66e-02	-5.66e-02		Q_N  
  -5.47e-02	-5.47e-02	-5.47e-02		Q_NH 
  -1.37e-01	-1.37e-01	-1.37e-01		Q_NH2
  -1.03e+00	-1.03e+00	-1.03e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.34	  -0.34	  -0.34		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.05	  -0.05	  -0.05		Q_NH 
  -0.14	  -0.14	  -0.14		Q_NH2
  -1.03	  -1.03	  -1.03		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.33e-01	-8.33e-01	-8.33e-01	-8.33e-01	-8.33e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.70e-01	-4.70e-01	-4.70e-01	-4.70e-01	-4.70e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.83	  -0.83	  -0.83	  -0.83	  -0.83		P_H2 
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.33e-01	-8.33e-01	-8.33e-01		P_H2 
  -4.70e-01	-4.70e-01	-4.70e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.83	  -0.83	  -0.83		P_H2
  -0.47	  -0.47	  -0.47		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.13e-01	4.13e-01	4.13e-01	4.13e-01	4.13e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.41	   0.41	   0.41	   0.41	   0.41		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.13e-01	 4.13e-01	 4.13e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.41	   0.41	   0.41		E1

    
Progress : [======================================================================================>>            ]
Ratio    :   272/  315; Percent :  86.34%; Used Time :      00:07:42; Left Time :      00:01:14

D:\CATKINAS\Examples/result_map/par1/data272.mat

Run the sample 273 now @ T/K: 900 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.5209  -2.0965  -2.2449 
       G  -1.3377  -1.9076  -2.4396 
       H   0.1832   0.1889  -0.1947 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1831   0.1957   0.2795 
     TdS   1.5209   2.0965   2.2449 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.169    1.042   -1.128   -0.951   -0.186   -2.169    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.648    1.002    0.646    1.10e+04   4.56e+07   2.42e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.623    1.826    0.797    3.87e-02   1.12e+03   3.47e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.88e+05   6.48e+04   2.90e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    2.27e+04   2.98e+03   7.62e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.506   -0.522    1.46e+02   1.73e-01   8.42e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.209 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.164. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.611
Elapsed time: 00:00:00.277. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.3710019930e-01
Q_N      =   3.2864449036e-02
Q_NH     =   3.9880520154e-02
Q_NH2    =   1.2546629972e-01
Q_v      =   5.6468853179e-01
P_H2     =   7.2984188351e+02
P_N2     =   2.4328062784e+02
P_NH3    =   1.3438744324e+01
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5655977316021388e+06     2.5655923439062643e+06     5.3876958745145336e+00     9.9999790002313760e-01    (1):H2+2#<->2H#         1.648    0.646    2.207   1.10e+04   4.56e+07   2.42e-04 
2    :    3.0020027263035547e+00     1.2061041014653768e+00     1.7958986248381779e+00     4.0176649104862228e-01    (2):N2+2#<->2N#         2.623    0.797    2.207   3.87e-02   1.12e+03   3.47e-05 
3    :    1.4628838291586442e+03     1.4592920319089678e+03     3.5917972496763557e+00     9.9754471463961558e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.207   1.88e+05   6.48e+04   2.90e+00 
4    :    2.1499368561669425e+02     2.1140188836701788e+02     3.5917972496763557e+00     9.8329347562290703e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.207   2.27e+04   2.98e+03   7.62e+00 
5    :    4.3328239641331132e+00     7.4102671445675761e-01     3.5917972496763557e+00     1.7102626845469315e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.522    2.207   1.46e+02   1.73e-01   8.42e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.3876958745145336e+00	   -1.7958986248381779e+00	    3.5917972496763557e+00	
Eapp : 	                     2.207	                     2.207	                     2.207	

Elapsed time: 00:00:02.374. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.136. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.25e-06	1.25e-06	1.25e-06	1.25e-06	1.25e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.130. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.70e-01	2.70e-01	2.70e-01	2.70e-01	2.70e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.03e-03	1.03e-03	1.03e-03	1.03e-03	1.03e-03	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.12e-03	8.12e-03	8.12e-03	8.12e-03	8.12e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.73e-01	5.73e-01	5.73e-01	5.73e-01	5.73e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.27	   0.27	   0.27	   0.27	   0.27		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.57	   0.57	   0.57	   0.57	   0.57		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.25e-06	 1.25e-06	 1.25e-06		(1):H2+2#<->2H#     
   2.70e-01	 2.70e-01	 2.70e-01		(2):N2+2#<->2N#     
   1.03e-03	 1.03e-03	 1.03e-03		(3):N#+H#<->NH#+#   
   8.12e-03	 8.12e-03	 8.12e-03		(4):NH#+H#<->NH2#+# 
   5.73e-01	 5.73e-01	 5.73e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		(2):N2+2#<->2N#     
   0.57	   0.57	   0.57		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.04e-01	-4.04e-01	-4.04e-01	-4.04e-01	-4.04e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.61e-02	-5.61e-02	-5.61e-02	-5.61e-02	-5.61e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.80e-02	-6.80e-02	-6.80e-02	-6.80e-02	-6.80e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.14e-01	-2.14e-01	-2.14e-01	-2.14e-01	-2.14e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.63e-01	-9.63e-01	-9.63e-01	-9.63e-01	-9.63e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.40	  -0.40	  -0.40	  -0.40	  -0.40		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH 
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_NH2
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.04e-01	-4.04e-01	-4.04e-01		Q_H  
  -5.61e-02	-5.61e-02	-5.61e-02		Q_N  
  -6.80e-02	-6.80e-02	-6.80e-02		Q_NH 
  -2.14e-01	-2.14e-01	-2.14e-01		Q_NH2
  -9.63e-01	-9.63e-01	-9.63e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.40	  -0.40	  -0.40		Q_H  
  -0.06	  -0.06	  -0.06		Q_N  
  -0.07	  -0.07	  -0.07		Q_NH 
  -0.21	  -0.21	  -0.21		Q_NH2
  -0.96	  -0.96	  -0.96		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.13e-01	-6.13e-01	-6.13e-01	-6.13e-01	-6.13e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.64e-01	-4.64e-01	-4.64e-01	-4.64e-01	-4.64e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.61	  -0.61	  -0.61	  -0.61	  -0.61		P_H2 
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.13e-01	-6.13e-01	-6.13e-01		P_H2 
  -4.64e-01	-4.64e-01	-4.64e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.61	  -0.61	  -0.61		P_H2
  -0.46	  -0.46	  -0.46		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.32e-01	4.32e-01	4.32e-01	4.32e-01	4.32e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.43	   0.43	   0.43	   0.43	   0.43		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.32e-01	 4.32e-01	 4.32e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.43	   0.43	   0.43		E1

    
Progress : [============================>>                                                                      ]
Ratio    :    89/  315; Percent :  28.25%; Used Time :      00:02:47; Left Time :      00:07:13

D:\CATKINAS\Examples/result_map/par1/data273.mat

Run the sample 274 now @ T/K: 950 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.413. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8596664032e-03
Q_N      =   5.3735090409e-04
Q_NH     =   4.2239371508e-06
Q_NH2    =   8.2986824045e-08
Q_v      =   9.9659867577e-01
P_H2     =   7.4999480608e-02
P_N2     =   2.4999826869e-02
P_NH3    =   3.4626150137e-07
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.7785024879439811e+02     7.7785024866288541e+02     1.3151263914215294e-07     9.9999999983092802e-01    (1):H2+2#<->2H#         1.749    0.746    2.299   1.04e+04   9.51e+07   1.10e-04 
2    :    1.1751965685353489e-03     1.1751527309889682e-03     4.3837546380717652e-08     9.9996269769028057e-01    (2):N2+2#<->2N#         2.756    0.930    2.299   4.73e-02   4.07e+03   1.16e-05 
3    :    8.0284797743772618e-01     8.0284788976263344e-01     8.7675092761435304e-08     9.9999989079490115e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.299   5.22e+05   1.91e+05   2.74e+00 
4    :    8.5413751823969913e-04     8.5404984314693764e-04     8.7675092761435304e-08     9.9989735248611711e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.299   7.07e+04   1.03e+04   6.85e+00 
5    :    1.4023026884543825e-07     5.2555176084002950e-08     8.7675092761435304e-08     3.7477768898759828e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.299   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3151263914215294e-07	   -4.3837546380717652e-08	    8.7675092761435304e-08	
Eapp : 	                     2.299	                     2.299	                     2.299	

Elapsed time: 00:00:01.719. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.53e-10	2.53e-10	2.53e-10	2.53e-10	2.53e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.86e-05	1.86e-05	1.86e-05	1.86e-05	1.86e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.09e-07	1.09e-07	1.09e-07	1.09e-07	1.09e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.03e-04	1.03e-04	1.03e-04	1.03e-04	1.03e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.25e-01	6.25e-01	6.25e-01	6.25e-01	6.25e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.53e-10	 2.53e-10	 2.53e-10		(1):H2+2#<->2H#     
   1.86e-05	 1.86e-05	 1.86e-05		(2):N2+2#<->2N#     
   1.09e-07	 1.09e-07	 1.09e-07		(3):N#+H#<->NH#+#   
   1.03e-04	 1.03e-04	 1.03e-04		(4):NH#+H#<->NH2#+# 
   6.25e-01	 6.25e-01	 6.25e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.58e-03	-3.58e-03	-3.58e-03	-3.58e-03	-3.58e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.72e-04	-6.72e-04	-6.72e-04	-6.72e-04	-6.72e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.28e-06	-5.28e-06	-5.28e-06	-5.28e-06	-5.28e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.04e-07	-1.04e-07	-1.04e-07	-1.04e-07	-1.04e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.58e-03	-3.58e-03	-3.58e-03		Q_H  
  -6.72e-04	-6.72e-04	-6.72e-04		Q_N  
  -5.28e-06	-5.28e-06	-5.28e-06		Q_NH 
  -1.04e-07	-1.04e-07	-1.04e-07		Q_NH2
  -1.25e+00	-1.25e+00	-1.25e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.25	  -1.25	  -1.25		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -5.00e-01	-5.00e-01	-5.00e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.66e-01	3.66e-01	3.66e-01	3.66e-01	3.66e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.66e-01	 3.66e-01	 3.66e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [====================================>>                                                              ]
Ratio    :   115/  315; Percent :  36.50%; Used Time :      00:03:29; Left Time :      00:06:12

D:\CATKINAS\Examples/result_map/par1/data274.mat

Run the sample 275 now @ T/K: 950 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.413. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.5969265467e-03
Q_N      =   6.7587974896e-04
Q_NH     =   6.6884886300e-06
Q_NH2    =   1.6542731976e-07
Q_v      =   9.9572033979e-01
P_H2     =   1.1886568628e-01
P_N2     =   3.9621895427e-02
P_NH3    =   8.6877108872e-07
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2306325192477138e+03     1.2306325189177483e+03     3.2996558449141305e-07     9.9999999973187315e-01    (1):H2+2#<->2H#         1.749    0.746    2.300   1.04e+04   9.51e+07   1.10e-04 
2    :    1.8592719048293250e-03     1.8591619163011613e-03     1.0998852816380435e-07     9.9994084322584653e-01    (2):N2+2#<->2N#         2.756    0.930    2.300   4.73e-02   4.07e+03   1.16e-05 
3    :    1.2701674054151315e+00     1.2701671854380752e+00     2.1997705632760871e-07     9.9999982681254818e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.300   5.22e+05   1.91e+05   2.74e+00 
4    :    1.7011967344131710e-03     1.7009767573568436e-03     2.1997705632760871e-07     9.9987069275888096e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.300   7.07e+04   1.03e+04   6.85e+00 
5    :    3.5160581732490069e-07     1.3162876099729198e-07     2.1997705632760871e-07     3.7436457109485383e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.300   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.2996558449141305e-07	   -1.0998852816380435e-07	    2.1997705632760871e-07	
Eapp : 	                     2.300	                     2.300	                     2.300	

Elapsed time: 00:00:01.725. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.02e-10	4.02e-10	4.02e-10	4.02e-10	4.02e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.96e-05	2.96e-05	2.96e-05	2.96e-05	2.96e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.73e-07	1.73e-07	1.73e-07	1.73e-07	1.73e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.29e-04	1.29e-04	1.29e-04	1.29e-04	1.29e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.26e-01	6.26e-01	6.26e-01	6.26e-01	6.26e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.02e-10	 4.02e-10	 4.02e-10		(1):H2+2#<->2H#     
   2.96e-05	 2.96e-05	 2.96e-05		(2):N2+2#<->2N#     
   1.73e-07	 1.73e-07	 1.73e-07		(3):N#+H#<->NH#+#   
   1.29e-04	 1.29e-04	 1.29e-04		(4):NH#+H#<->NH2#+# 
   6.26e-01	 6.26e-01	 6.26e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.50e-03	-4.50e-03	-4.50e-03	-4.50e-03	-4.50e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.46e-04	-8.46e-04	-8.46e-04	-8.46e-04	-8.46e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.37e-06	-8.37e-06	-8.37e-06	-8.37e-06	-8.37e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.07e-07	-2.07e-07	-2.07e-07	-2.07e-07	-2.07e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.50e-03	-4.50e-03	-4.50e-03		Q_H  
  -8.46e-04	-8.46e-04	-8.46e-04		Q_N  
  -8.37e-06	-8.37e-06	-8.37e-06		Q_NH 
  -2.07e-07	-2.07e-07	-2.07e-07		Q_NH2
  -1.25e+00	-1.25e+00	-1.25e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.25	  -1.25	  -1.25		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -5.00e-01	-5.00e-01	-5.00e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.66e-01	3.66e-01	3.66e-01	3.66e-01	3.66e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.66e-01	 3.66e-01	 3.66e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [====================================>>                                                              ]
Ratio    :   116/  315; Percent :  36.82%; Used Time :      00:03:30; Left Time :      00:06:08

D:\CATKINAS\Examples/result_map/par1/data275.mat

Run the sample 276 now @ T/K: 950 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.418. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.5232252616e-03
Q_N      =   8.4992098422e-04
Q_NH     =   1.0588530207e-05
Q_NH2    =   3.2968480737e-07
Q_v      =   9.9461593554e-01
P_H2     =   1.8838821373e-01
P_N2     =   6.2796071245e-02
P_NH3    =   2.1790857438e-06
Elapsed time: 00:00:00.103. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9460844484369602e+03     1.9460844476093275e+03     8.2763263009953772e-07     9.9999999957471908e-01    (1):H2+2#<->2H#         1.749    0.746    2.301   1.04e+04   9.51e+07   1.10e-04 
2    :    2.9401954546235962e-03     2.9399195770802300e-03     2.7587754336651257e-07     9.9990617033880091e-01    (2):N2+2#<->2N#         2.756    0.930    2.301   4.73e-02   4.07e+03   1.16e-05 
3    :    2.0085688779453483e+00     2.0085683261902618e+00     5.5175508673302515e-07     9.9999972529939463e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.301   5.22e+05   1.91e+05   2.74e+00 
4    :    3.3867167417687490e-03     3.3861649866820157e-03     5.5175508673302515e-07     9.9983708259981474e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.301   7.07e+04   1.03e+04   6.85e+00 
5    :    8.8117953094780276e-07     3.2942444421477761e-07     5.5175508673302515e-07     3.7384486661923072e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.301   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.2763263009953772e-07	   -2.7587754336651257e-07	    5.5175508673302515e-07	
Eapp : 	                     2.301	                     2.301	                     2.301	

Elapsed time: 00:00:01.751. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.37e-10	6.37e-10	6.37e-10	6.37e-10	6.37e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.69e-05	4.69e-05	4.69e-05	4.69e-05	4.69e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.75e-07	2.75e-07	2.75e-07	2.75e-07	2.75e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.63e-04	1.63e-04	1.63e-04	1.63e-04	1.63e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.26e-01	6.26e-01	6.26e-01	6.26e-01	6.26e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.37e-10	 6.37e-10	 6.37e-10		(1):H2+2#<->2H#     
   4.69e-05	 4.69e-05	 4.69e-05		(2):N2+2#<->2N#     
   2.75e-07	 2.75e-07	 2.75e-07		(3):N#+H#<->NH#+#   
   1.63e-04	 1.63e-04	 1.63e-04		(4):NH#+H#<->NH2#+# 
   6.26e-01	 6.26e-01	 6.26e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.66e-03	-5.66e-03	-5.66e-03	-5.66e-03	-5.66e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e-03	-1.06e-03	-1.06e-03	-1.06e-03	-1.06e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.33e-05	-1.33e-05	-1.33e-05	-1.33e-05	-1.33e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.13e-07	-4.13e-07	-4.13e-07	-4.13e-07	-4.13e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.66e-03	-5.66e-03	-5.66e-03		Q_H  
  -1.06e-03	-1.06e-03	-1.06e-03		Q_N  
  -1.33e-05	-1.33e-05	-1.33e-05		Q_NH 
  -4.13e-07	-4.13e-07	-4.13e-07		Q_NH2
  -1.25e+00	-1.25e+00	-1.25e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.25	  -1.25	  -1.25		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [===========================================================>>                                       ]
Ratio    :   186/  315; Percent :  59.04%; Used Time :      00:05:23; Left Time :      00:03:48

D:\CATKINAS\Examples/result_map/par1/data276.mat

Run the sample 277 now @ T/K: 950 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.425. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.6864265496e-03
Q_N      =   1.0684588964e-03
Q_NH     =   1.6757633379e-05
Q_NH2    =   6.5683355987e-07
Q_v      =   9.9322770009e-01
P_H2     =   2.9857218258e-01
P_N2     =   9.9524060861e-02
P_NH3    =   5.4635520037e-06
Elapsed time: 00:00:00.127. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.0757010197854406e+03     3.0757010177103439e+03     2.0750968278158645e-06     9.9999999932532557e-01    (1):H2+2#<->2H#         1.749    0.746    2.302   1.04e+04   9.51e+07   1.10e-04 
2    :    4.6468498144659259e-03     4.6461581155233210e-03     6.9169894260528822e-07     9.9985114669717712e-01    (2):N2+2#<->2N#         2.756    0.930    2.302   4.73e-02   4.07e+03   1.16e-05 
3    :    3.1743675721557856e+00     3.1743661887579004e+00     1.3833978852105764e-06     9.9999956419732317e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.302   5.22e+05   1.91e+05   2.74e+00 
4    :    6.7382496391100504e-03     6.7368662412248398e-03     1.3833978852105764e-06     9.9979469477100091e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.302   7.07e+04   1.03e+04   6.85e+00 
5    :    2.2070492142144419e-06     8.2365132900386522e-07     1.3833978852105764e-06     3.7319119288285951e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.302   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0750968278158645e-06	   -6.9169894260528822e-07	    1.3833978852105764e-06	
Eapp : 	                     2.302	                     2.302	                     2.302	

Elapsed time: 00:00:01.896. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.01e-09	1.01e-09	1.01e-09	1.01e-09	1.01e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.43e-05	7.43e-05	7.43e-05	7.43e-05	7.43e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.36e-07	4.36e-07	4.36e-07	4.36e-07	4.36e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.05e-04	2.05e-04	2.05e-04	2.05e-04	2.05e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.27e-01	6.27e-01	6.27e-01	6.27e-01	6.27e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e-09	 1.01e-09	 1.01e-09		(1):H2+2#<->2H#     
   7.43e-05	 7.43e-05	 7.43e-05		(2):N2+2#<->2N#     
   4.36e-07	 4.36e-07	 4.36e-07		(3):N#+H#<->NH#+#   
   2.05e-04	 2.05e-04	 2.05e-04		(4):NH#+H#<->NH2#+# 
   6.27e-01	 6.27e-01	 6.27e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.13e-03	-7.13e-03	-7.13e-03	-7.13e-03	-7.13e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.34e-03	-1.34e-03	-1.34e-03	-1.34e-03	-1.34e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.10e-05	-2.10e-05	-2.10e-05	-2.10e-05	-2.10e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.24e-07	-8.24e-07	-8.24e-07	-8.24e-07	-8.24e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.13e-03	-7.13e-03	-7.13e-03		Q_H  
  -1.34e-03	-1.34e-03	-1.34e-03		Q_N  
  -2.10e-05	-2.10e-05	-2.10e-05		Q_NH 
  -8.24e-07	-8.24e-07	-8.24e-07		Q_NH2
  -1.25e+00	-1.25e+00	-1.25e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.25	  -1.25	  -1.25		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [==================================================================================>>                ]
Ratio    :   261/  315; Percent :  82.85%; Used Time :      00:07:26; Left Time :      00:01:34

D:\CATKINAS\Examples/result_map/par1/data277.mat

Run the sample 278 now @ T/K: 950 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.405. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.1461572739e-03
Q_N      =   1.3426783469e-03
Q_NH     =   2.6510826967e-05
Q_NH2    =   1.3080948268e-06
Q_v      =   9.9148334546e-01
P_H2     =   4.7319747063e-01
P_N2     =   1.5773249021e-01
P_NH3    =   1.3691822856e-05
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.8574729315925997e+03     4.8574729263923464e+03     5.2002540025436637e-06     9.9999999892943225e-01    (1):H2+2#<->2H#         1.749    0.746    2.303   1.04e+04   9.51e+07   1.10e-04 
2    :    7.3387975767940337e-03     7.3370641587931860e-03     1.7334180008478879e-06     9.9976380081577276e-01    (2):N2+2#<->2N#         2.756    0.930    2.303   4.73e-02   4.07e+03   1.16e-05 
3    :    5.0130786213383081e+00     5.0130751545023058e+00     3.4668360016957758e-06     9.9999930844172547e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.303   5.22e+05   1.91e+05   2.74e+00 
4    :    1.3396483800369979e-02     1.3393016964368284e-02     3.4668360016957758e-06     9.9974121298891883e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.303   7.07e+04   1.03e+04   6.85e+00 
5    :    5.5236868247474793e-06     2.0568508230517035e-06     3.4668360016957758e-06     3.7236919621085407e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.303   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.2002540025436637e-06	   -1.7334180008478879e-06	    3.4668360016957758e-06	
Eapp : 	                     2.303	                     2.303	                     2.303	

Elapsed time: 00:00:01.732. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.60e-09	1.60e-09	1.60e-09	1.60e-09	1.60e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.18e-04	1.18e-04	1.18e-04	1.18e-04	1.18e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.91e-07	6.91e-07	6.91e-07	6.91e-07	6.91e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.59e-04	2.59e-04	2.59e-04	2.59e-04	2.59e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.27e-01	6.27e-01	6.27e-01	6.27e-01	6.27e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.60e-09	 1.60e-09	 1.60e-09		(1):H2+2#<->2H#     
   1.18e-04	 1.18e-04	 1.18e-04		(2):N2+2#<->2N#     
   6.91e-07	 6.91e-07	 6.91e-07		(3):N#+H#<->NH#+#   
   2.59e-04	 2.59e-04	 2.59e-04		(4):NH#+H#<->NH2#+# 
   6.27e-01	 6.27e-01	 6.27e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.97e-03	-8.97e-03	-8.97e-03	-8.97e-03	-8.97e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.69e-03	-1.69e-03	-1.69e-03	-1.69e-03	-1.69e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.33e-05	-3.33e-05	-3.33e-05	-3.33e-05	-3.33e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.64e-06	-1.64e-06	-1.64e-06	-1.64e-06	-1.64e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.97e-03	-8.97e-03	-8.97e-03		Q_H  
  -1.69e-03	-1.69e-03	-1.69e-03		Q_N  
  -3.33e-05	-3.33e-05	-3.33e-05		Q_NH 
  -1.64e-06	-1.64e-06	-1.64e-06		Q_NH2
  -1.24e+00	-1.24e+00	-1.24e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.24	  -1.24	  -1.24		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [============================================>>                                                      ]
Ratio    :   141/  315; Percent :  44.76%; Used Time :      00:04:09; Left Time :      00:05:14

D:\CATKINAS\Examples/result_map/par1/data278.mat

Run the sample 279 now @ T/K: 950 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.391. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.9764870396e-03
Q_N      =   1.6864586394e-03
Q_NH     =   4.1920006343e-05
Q_NH2    =   2.6037692490e-06
Q_v      =   9.8929253055e-01
P_H2     =   7.4994856436e-01
P_N2     =   2.4998285479e-01
P_NH3    =   3.4290423400e-05
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6643982984880085e+03     7.6643982854642563e+03     1.3023752455331644e-05     9.9999999830074693e-01    (1):H2+2#<->2H#         1.749    0.746    2.305   1.04e+04   9.51e+07   1.10e-04 
2    :    1.1579574081555712e-02     1.1575232830737268e-02     4.3412508184438812e-06     9.9962509408481970e-01    (2):N2+2#<->2N#         2.756    0.930    2.305   4.73e-02   4.07e+03   1.16e-05 
3    :    7.9093731146839712e+00     7.9093644321823344e+00     8.6825016368877624e-06     9.9999890225160570e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.305   5.22e+05   1.91e+05   2.74e+00 
4    :    2.6608642952729418e-02     2.6599960451092530e-02     8.6825016368877624e-06     9.9967369618765178e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.305   7.07e+04   1.03e+04   6.85e+00 
5    :    1.3811032623483551e-05     5.1285309865957874e-06     8.6825016368877624e-06     3.7133581003027277e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.305   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3023752455331644e-05	   -4.3412508184438812e-06	    8.6825016368877624e-06	
Eapp : 	                     2.305	                     2.305	                     2.305	

Elapsed time: 00:00:01.832. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.54e-09	2.54e-09	2.54e-09	2.54e-09	2.54e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.87e-04	1.87e-04	1.87e-04	1.87e-04	1.87e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.10e-06	1.10e-06	1.10e-06	1.10e-06	1.10e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.26e-04	3.26e-04	3.26e-04	3.26e-04	3.26e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.28e-01	6.28e-01	6.28e-01	6.28e-01	6.28e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.54e-09	 2.54e-09	 2.54e-09		(1):H2+2#<->2H#     
   1.87e-04	 1.87e-04	 1.87e-04		(2):N2+2#<->2N#     
   1.10e-06	 1.10e-06	 1.10e-06		(3):N#+H#<->NH#+#   
   3.26e-04	 3.26e-04	 3.26e-04		(4):NH#+H#<->NH2#+# 
   6.28e-01	 6.28e-01	 6.28e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e-02	-1.13e-02	-1.13e-02	-1.13e-02	-1.13e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.12e-03	-2.12e-03	-2.12e-03	-2.12e-03	-2.12e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.27e-05	-5.27e-05	-5.27e-05	-5.27e-05	-5.27e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.27e-06	-3.27e-06	-3.27e-06	-3.27e-06	-3.27e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.13e-02	-1.13e-02	-1.13e-02		Q_H  
  -2.12e-03	-2.12e-03	-2.12e-03		Q_N  
  -5.27e-05	-5.27e-05	-5.27e-05		Q_NH 
  -3.27e-06	-3.27e-06	-3.27e-06		Q_NH2
  -1.24e+00	-1.24e+00	-1.24e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.24	  -1.24	  -1.24		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [=======================================================>>                                           ]
Ratio    :   175/  315; Percent :  55.55%; Used Time :      00:05:08; Left Time :      00:04:11

D:\CATKINAS\Examples/result_map/par1/data279.mat

Run the sample 280 now @ T/K: 950 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.415. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.1269090630e-02
Q_N      =   2.1169484515e-03
Q_NH     =   6.6244072758e-05
Q_NH2    =   5.1794363559e-06
Q_v      =   9.8654253741e-01
P_H2     =   1.1885411813e+00
P_N2     =   3.9618039375e-01
P_NH3    =   8.5808749751e-05
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2079334090203834e+04     1.2079334057613047e+04     3.2590787877226376e-05     9.9999999730193834e-01    (1):H2+2#<->2H#         1.749    0.746    2.307   1.04e+04   9.51e+07   1.10e-04 
2    :    1.8249774934187616e-02     1.8238911338228542e-02     1.0863595959075459e-05     9.9940472712686856e-01    (2):N2+2#<->2N#         2.756    0.930    2.307   4.73e-02   4.07e+03   1.16e-05 
3    :    1.2464048066727232e+01     1.2464026339535314e+01     2.1727191918150917e-05     9.9999825681096532e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.307   5.22e+05   1.91e+05   2.74e+00 
4    :    5.2787473360434205e-02     5.2765746168516058e-02     2.1727191918150917e-05     9.9958840250280978e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.307   7.07e+04   1.03e+04   6.85e+00 
5    :    3.4489636873674452e-05     1.2762444955523533e-05     2.1727191918150917e-05     3.7003709265680795e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.307   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.2590787877226376e-05	   -1.0863595959075459e-05	    2.1727191918150917e-05	
Eapp : 	                     2.307	                     2.307	                     2.307	

Elapsed time: 00:00:01.755. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.03e-09	4.03e-09	4.03e-09	4.03e-09	4.03e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.97e-04	2.97e-04	2.97e-04	2.97e-04	2.97e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.74e-06	1.74e-06	1.74e-06	1.74e-06	1.74e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.11e-04	4.11e-04	4.11e-04	4.11e-04	4.11e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.29e-01	6.29e-01	6.29e-01	6.29e-01	6.29e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.03e-09	 4.03e-09	 4.03e-09		(1):H2+2#<->2H#     
   2.97e-04	 2.97e-04	 2.97e-04		(2):N2+2#<->2N#     
   1.74e-06	 1.74e-06	 1.74e-06		(3):N#+H#<->NH#+#   
   4.11e-04	 4.11e-04	 4.11e-04		(4):NH#+H#<->NH2#+# 
   6.29e-01	 6.29e-01	 6.29e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.42e-02	-1.42e-02	-1.42e-02	-1.42e-02	-1.42e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.67e-03	-2.67e-03	-2.67e-03	-2.67e-03	-2.67e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.35e-05	-8.35e-05	-8.35e-05	-8.35e-05	-8.35e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.53e-06	-6.53e-06	-6.53e-06	-6.53e-06	-6.53e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.42e-02	-1.42e-02	-1.42e-02		Q_H  
  -2.67e-03	-2.67e-03	-2.67e-03		Q_N  
  -8.35e-05	-8.35e-05	-8.35e-05		Q_NH 
  -6.53e-06	-6.53e-06	-6.53e-06		Q_NH2
  -1.24e+00	-1.24e+00	-1.24e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.24	  -1.24	  -1.24		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.128. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.099. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [=========================================================================================>>         ]
Ratio    :   283/  315; Percent :  89.84%; Used Time :      00:08:00; Left Time :      00:00:55

D:\CATKINAS\Examples/result_map/par1/data280.mat

Run the sample 281 now @ T/K: 950 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.415. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.4136896659e-02
Q_N      =   2.6552130415e-03
Q_NH     =   1.0459769010e-04
Q_NH2    =   1.0294307486e-05
Q_v      =   9.8309299830e-01
P_H2     =   1.8835930681e+00
P_N2     =   6.2786435603e-01
P_NH3    =   2.1450368080e-04
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9009619199793804e+04     1.9009619118323746e+04     8.1470059639154039e-05     9.9999999571427189e-01    (1):H2+2#<->2H#         1.749    0.746    2.310   1.04e+04   9.51e+07   1.10e-04 
2    :    2.8720231545064787e-02     2.8693074858518401e-02     2.7156686546384680e-05     9.9905444054294013e-01    (2):N2+2#<->2N#         2.756    0.930    2.310   4.73e-02   4.07e+03   1.16e-05 
3    :    1.9611617596680446e+01     1.9611563283307355e+01     5.4313373092769359e-05     9.9999723055108403e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.310   5.22e+05   1.91e+05   2.74e+00 
4    :    1.0456134360042761e-01     1.0450703022733485e-01     5.4313373092769359e-05     9.9948055972482219e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.310   7.07e+04   1.03e+04   6.85e+00 
5    :    8.5994063039509001e-05     3.1680689946739641e-05     5.4313373092769359e-05     3.6840554832470596e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.310   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.1470059639154039e-05	   -2.7156686546384680e-05	    5.4313373092769359e-05	
Eapp : 	                     2.310	                     2.310	                     2.310	

Elapsed time: 00:00:01.871. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.38e-09	6.38e-09	6.38e-09	6.38e-09	6.38e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.71e-04	4.71e-04	4.71e-04	4.71e-04	4.71e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.77e-06	2.77e-06	2.77e-06	2.77e-06	2.77e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.19e-04	5.19e-04	5.19e-04	5.19e-04	5.19e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.31e-01	6.31e-01	6.31e-01	6.31e-01	6.31e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.38e-09	 6.38e-09	 6.38e-09		(1):H2+2#<->2H#     
   4.71e-04	 4.71e-04	 4.71e-04		(2):N2+2#<->2N#     
   2.77e-06	 2.77e-06	 2.77e-06		(3):N#+H#<->NH#+#   
   5.19e-04	 5.19e-04	 5.19e-04		(4):NH#+H#<->NH2#+# 
   6.31e-01	 6.31e-01	 6.31e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.79e-02	-1.79e-02	-1.79e-02	-1.79e-02	-1.79e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.35e-03	-3.35e-03	-3.35e-03	-3.35e-03	-3.35e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.32e-04	-1.32e-04	-1.32e-04	-1.32e-04	-1.32e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e-05	-1.30e-05	-1.30e-05	-1.30e-05	-1.30e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e-02	-1.79e-02	-1.79e-02		Q_H  
  -3.35e-03	-3.35e-03	-3.35e-03		Q_N  
  -1.32e-04	-1.32e-04	-1.32e-04		Q_NH 
  -1.30e-05	-1.30e-05	-1.30e-05		Q_NH2
  -1.24e+00	-1.24e+00	-1.24e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.24	  -1.24	  -1.24		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [============================>>                                                                      ]
Ratio    :    91/  315; Percent :  28.88%; Used Time :      00:02:51; Left Time :      00:07:09

D:\CATKINAS\Examples/result_map/par1/data281.mat

Run the sample 282 now @ T/K: 950 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.418. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7718158076e-02
Q_N      =   3.3269228704e-03
Q_NH     =   1.6498460081e-04
Q_NH2    =   2.0437972209e-05
Q_v      =   9.7876949648e-01
P_H2     =   2.9850005534e+00
P_N2     =   9.9500018445e-01
P_NH3    =   5.3548384025e-04
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.9860865796829024e+04     2.9860865593448365e+04     2.0338066106013873e-04     9.9999999318905675e-01    (1):H2+2#<->2H#         1.749    0.746    2.313   1.04e+04   9.51e+07   1.10e-04 
2    :    4.5114579666610970e-02     4.5046786112924259e-02     6.7793553686712899e-05     9.9849730277467519e-01    (2):N2+2#<->2N#         2.756    0.930    2.313   4.73e-02   4.07e+03   1.16e-05 
3    :    3.0797911392756550e+01     3.0797775805649177e+01     1.3558710737342580e-04     9.9999559752264877e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.313   5.22e+05   1.91e+05   2.74e+00 
4    :    2.0670784552456686e-01     2.0657225841719346e-01     1.3558710737342580e-04     9.9934406404832221e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.313   7.07e+04   1.03e+04   6.85e+00 
5    :    2.1398021800433229e-04     7.8393110630906488e-05     1.3558710737342580e-04     3.6635681261582470e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.313   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0338066106013873e-04	   -6.7793553686712899e-05	    1.3558710737342580e-04	
Eapp : 	                     2.313	                     2.313	                     2.313	

Elapsed time: 00:00:01.853. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.01e-08	1.01e-08	1.01e-08	1.01e-08	1.01e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.48e-04	7.48e-04	7.48e-04	7.48e-04	7.48e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.40e-06	4.40e-06	4.40e-06	4.40e-06	4.40e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.55e-04	6.55e-04	6.55e-04	6.55e-04	6.55e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.32e-01	6.32e-01	6.32e-01	6.32e-01	6.32e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e-08	 1.01e-08	 1.01e-08		(1):H2+2#<->2H#     
   7.48e-04	 7.48e-04	 7.48e-04		(2):N2+2#<->2N#     
   4.40e-06	 4.40e-06	 4.40e-06		(3):N#+H#<->NH#+#   
   6.55e-04	 6.55e-04	 6.55e-04		(4):NH#+H#<->NH2#+# 
   6.32e-01	 6.32e-01	 6.32e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.25e-02	-2.25e-02	-2.25e-02	-2.25e-02	-2.25e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.22e-03	-4.22e-03	-4.22e-03	-4.22e-03	-4.22e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.09e-04	-2.09e-04	-2.09e-04	-2.09e-04	-2.09e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.59e-05	-2.59e-05	-2.59e-05	-2.59e-05	-2.59e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.25e-02	-2.25e-02	-2.25e-02		Q_H  
  -4.22e-03	-4.22e-03	-4.22e-03		Q_N  
  -2.09e-04	-2.09e-04	-2.09e-04		Q_NH 
  -2.59e-05	-2.59e-05	-2.59e-05		Q_NH2
  -1.24e+00	-1.24e+00	-1.24e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.24	  -1.24	  -1.24		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [================================================>>                                                  ]
Ratio    :   153/  315; Percent :  48.57%; Used Time :      00:04:31; Left Time :      00:04:53

D:\CATKINAS\Examples/result_map/par1/data282.mat

Run the sample 283 now @ T/K: 950 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.431. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.2180755657e-02
Q_N      =   4.1630111326e-03
Q_NH     =   2.5988048945e-04
Q_NH2    =   4.0519067744e-05
Q_v      =   9.7335583365e-01
P_H2     =   4.7301784905e+00
P_N2     =   1.5767261635e+00
P_NH3    =   1.3343953865e-03
Elapsed time: 00:00:00.141. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.6796990941021060e+04     4.6796990434207975e+04     5.0681308271840195e-04     9.9999998916996424e-01    (1):H2+2#<->2H#         1.749    0.746    2.317   1.04e+04   9.51e+07   1.10e-04 
2    :    7.0702121979013793e-02     7.0533184284774328e-02     1.6893769423946729e-04     9.9761057109021967e-01    (2):N2+2#<->2N#         2.756    0.930    2.317   4.73e-02   4.07e+03   1.16e-05 
3    :    4.8244062402833727e+01     4.8243724527445245e+01     3.3787538847893458e-04     9.9999299653943619e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.317   5.22e+05   1.91e+05   2.74e+00 
4    :    4.0761015175278348e-01     4.0727227636430452e-01     3.3787538847893458e-04     9.9917108200807558e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.317   7.07e+04   1.03e+04   6.85e+00 
5    :    5.3107154408500539e-04     1.9319615560607083e-04     3.3787538847893458e-04     3.6378555348683317e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.317   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.0681308271840195e-04	   -1.6893769423946729e-04	    3.3787538847893458e-04	
Eapp : 	                     2.317	                     2.317	                     2.317	

Elapsed time: 00:00:02.066. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.61e-08	1.61e-08	1.61e-08	1.61e-08	1.61e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.110. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.19e-03	1.19e-03	1.19e-03	1.19e-03	1.19e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.99e-06	6.99e-06	6.99e-06	6.99e-06	6.99e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.27e-04	8.27e-04	8.27e-04	8.27e-04	8.27e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.34e-01	6.34e-01	6.34e-01	6.34e-01	6.34e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.61e-08	 1.61e-08	 1.61e-08		(1):H2+2#<->2H#     
   1.19e-03	 1.19e-03	 1.19e-03		(2):N2+2#<->2N#     
   6.99e-06	 6.99e-06	 6.99e-06		(3):N#+H#<->NH#+#   
   8.27e-04	 8.27e-04	 8.27e-04		(4):NH#+H#<->NH2#+# 
   6.34e-01	 6.34e-01	 6.34e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.105. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.82e-02	-2.82e-02	-2.82e-02	-2.82e-02	-2.82e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.30e-03	-5.30e-03	-5.30e-03	-5.30e-03	-5.30e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.31e-04	-3.31e-04	-3.31e-04	-3.31e-04	-3.31e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.16e-05	-5.16e-05	-5.16e-05	-5.16e-05	-5.16e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.82e-02	-2.82e-02	-2.82e-02		Q_H  
  -5.30e-03	-5.30e-03	-5.30e-03		Q_N  
  -3.31e-04	-3.31e-04	-3.31e-04		Q_NH 
  -5.16e-05	-5.16e-05	-5.16e-05		Q_NH2
  -1.24e+00	-1.24e+00	-1.24e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.24	  -1.24	  -1.24		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.104. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [==============================================================================================>>    ]
Ratio    :   298/  315; Percent :  94.60%; Used Time :      00:08:27; Left Time :      00:00:29

D:\CATKINAS\Examples/result_map/par1/data283.mat

Run the sample 284 now @ T/K: 950 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.399. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.7726328658e-02
Q_N      =   5.2001512347e-03
Q_NH     =   4.0862790425e-04
Q_NH2    =   8.0180006737e-05
Q_v      =   9.6658471220e-01
P_H2     =   7.4950238385e+00
P_N2     =   2.4983412795e+00
P_NH3    =   3.3174410049e-03
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.3122324693377086e+04     7.3122323433388839e+04     1.2599882459482623e-03     9.9999998276876112e-01    (1):H2+2#<->2H#         1.749    0.746    2.321   1.04e+04   9.51e+07   1.10e-04 
2    :    1.1047512705199154e-01     1.1005513097000878e-01     4.1999608198275409e-04     9.9619827473214762e-01    (2):N2+2#<->2N#         2.756    0.930    2.321   4.73e-02   4.07e+03   1.16e-05 
3    :    7.5330057997565774e+01     7.5329218005401813e+01     8.3999216396550818e-04     9.9998884917672581e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.321   5.22e+05   1.91e+05   2.74e+00 
4    :    8.0115281920946479e-01     8.0031282704549933e-01     8.3999216396550818e-04     9.9895152067892068e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.321   7.07e+04   1.03e+04   6.85e+00 
5    :    1.3136380052505832e-03     4.7364584128507494e-04     8.3999216396550818e-04     3.6056039745494772e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.321   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2599882459482623e-03	   -4.1999608198275409e-04	    8.3999216396550818e-04	
Eapp : 	                     2.321	                     2.321	                     2.321	

Elapsed time: 00:00:01.755. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.54e-08	2.54e-08	2.54e-08	2.54e-08	2.54e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.89e-03	1.89e-03	1.89e-03	1.89e-03	1.89e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.11e-05	1.11e-05	1.11e-05	1.11e-05	1.11e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.05e-03	1.05e-03	1.05e-03	1.05e-03	1.05e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.37e-01	6.37e-01	6.37e-01	6.37e-01	6.37e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.54e-08	 2.54e-08	 2.54e-08		(1):H2+2#<->2H#     
   1.89e-03	 1.89e-03	 1.89e-03		(2):N2+2#<->2N#     
   1.11e-05	 1.11e-05	 1.11e-05		(3):N#+H#<->NH#+#   
   1.05e-03	 1.05e-03	 1.05e-03		(4):NH#+H#<->NH2#+# 
   6.37e-01	 6.37e-01	 6.37e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.55e-02	-3.55e-02	-3.55e-02	-3.55e-02	-3.55e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.65e-03	-6.65e-03	-6.65e-03	-6.65e-03	-6.65e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.23e-04	-5.23e-04	-5.23e-04	-5.23e-04	-5.23e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e-04	-1.03e-04	-1.03e-04	-1.03e-04	-1.03e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.55e-02	-3.55e-02	-3.55e-02		Q_H  
  -6.65e-03	-6.65e-03	-6.65e-03		Q_N  
  -5.23e-04	-5.23e-04	-5.23e-04		Q_NH 
  -1.03e-04	-1.03e-04	-1.03e-04		Q_NH2
  -1.24e+00	-1.24e+00	-1.24e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.24	  -1.24	  -1.24		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.97e-01	-4.97e-01	-4.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [=======================================================================================>>           ]
Ratio    :   275/  315; Percent :  87.30%; Used Time :      00:07:48; Left Time :      00:01:09

D:\CATKINAS\Examples/result_map/par1/data284.mat

Run the sample 285 now @ T/K: 950 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.396. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.4593460732e-02
Q_N      =   6.4807674160e-03
Q_NH     =   6.4099451725e-04
Q_NH2    =   1.5826675259e-04
Q_v      =   9.5812651058e-01
P_H2     =   1.1874366282e+01
P_N2     =   3.9581220939e+00
P_NH3    =   8.2217747845e-03
Elapsed time: 00:00:00.129. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1382909491360118e+05     1.1382909179091126e+05     3.1226899209227921e-03     9.9999997256685624e-01    (1):H2+2#<->2H#         1.749    0.746    2.326   1.04e+04   9.51e+07   1.10e-04 
2    :    1.7197598374402170e-01     1.7093508710371411e-01     1.0408966403075974e-03     9.9394743023039234e-01    (2):N2+2#<->2N#         2.756    0.930    2.326   4.73e-02   4.07e+03   1.16e-05 
3    :    1.1713330766406624e+02     1.1713122587078563e+02     2.0817932806151949e-03     9.9998222714510387e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.326   5.22e+05   1.91e+05   2.74e+00 
4    :    1.5679900553841071e+00     1.5659082621034919e+00     2.0817932806151949e-03     9.9867231729342487e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.326   7.07e+04   1.03e+04   6.85e+00 
5    :    3.2351986429860514e-03     1.1534053623708566e-03     2.0817932806151949e-03     3.5651763296558403e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.326   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1226899209227921e-03	   -1.0408966403075974e-03	    2.0817932806151949e-03	
Eapp : 	                     2.326	                     2.326	                     2.326	

Elapsed time: 00:00:01.792. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.03e-08	4.03e-08	4.03e-08	4.03e-08	4.03e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.00e-03	3.00e-03	3.00e-03	3.00e-03	3.00e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.77e-05	1.77e-05	1.77e-05	1.77e-05	1.77e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.32e-03	1.32e-03	1.32e-03	1.32e-03	1.32e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.39e-01	6.39e-01	6.39e-01	6.39e-01	6.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.03e-08	 4.03e-08	 4.03e-08		(1):H2+2#<->2H#     
   3.00e-03	 3.00e-03	 3.00e-03		(2):N2+2#<->2N#     
   1.77e-05	 1.77e-05	 1.77e-05		(3):N#+H#<->NH#+#   
   1.32e-03	 1.32e-03	 1.32e-03		(4):NH#+H#<->NH2#+# 
   6.39e-01	 6.39e-01	 6.39e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.45e-02	-4.45e-02	-4.45e-02	-4.45e-02	-4.45e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.34e-03	-8.34e-03	-8.34e-03	-8.34e-03	-8.34e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.25e-04	-8.25e-04	-8.25e-04	-8.25e-04	-8.25e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.04e-04	-2.04e-04	-2.04e-04	-2.04e-04	-2.04e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.23	  -1.23	  -1.23	  -1.23	  -1.23		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.45e-02	-4.45e-02	-4.45e-02		Q_H  
  -8.34e-03	-8.34e-03	-8.34e-03		Q_N  
  -8.25e-04	-8.25e-04	-8.25e-04		Q_NH 
  -2.04e-04	-2.04e-04	-2.04e-04		Q_NH2
  -1.23e+00	-1.23e+00	-1.23e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.23	  -1.23	  -1.23		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.36	   0.36	   0.36	   0.36	   0.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.36	   0.36	   0.36		E1

    
Progress : [==============================>>                                                                    ]
Ratio    :    97/  315; Percent :  30.79%; Used Time :      00:02:59; Left Time :      00:06:51

D:\CATKINAS\Examples/result_map/par1/data285.mat

Run the sample 286 now @ T/K: 950 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.370. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.3058548380e-02
Q_N      =   8.0520470664e-03
Q_NH     =   1.0023142038e-03
Q_NH2    =   3.1135711190e-04
Q_v      =   9.4757573324e-01
P_H2     =   1.8808711656e+01
P_N2     =   6.2695705518e+00
P_NH3    =   2.0291053823e-02
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.7635348105322404e+05     1.7635347334653407e+05     7.7066899688590963e-03     9.9999995629975702e-01    (1):H2+2#<->2H#         1.749    0.746    2.333   1.04e+04   9.51e+07   1.10e-04 
2    :    2.6643946711366678e-01     2.6387057045738044e-01     2.5688966562863653e-03     9.9035842293142540e-01    (2):N2+2#<->2N#         2.756    0.930    2.333   4.73e-02   4.07e+03   1.16e-05 
3    :    1.8114470754775340e+02     1.8113956975444083e+02     5.1377933125727306e-03     9.9997163707743864e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.333   5.22e+05   1.91e+05   2.74e+00 
4    :    3.0518153100907344e+00     3.0466775167781619e+00     5.1377933125727306e-03     9.9831647960622494e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.333   7.07e+04   1.03e+04   6.85e+00 
5    :    7.9220106882604089e-03     2.7842173756876787e-03     5.1377933125727306e-03     3.5145337279254085e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.333   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.7066899688590963e-03	   -2.5688966562863653e-03	    5.1377933125727306e-03	
Eapp : 	                     2.333	                     2.333	                     2.333	

Elapsed time: 00:00:01.763. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.37e-08	6.37e-08	6.37e-08	6.37e-08	6.37e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.77e-03	4.77e-03	4.77e-03	4.77e-03	4.77e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.81e-05	2.81e-05	2.81e-05	2.81e-05	2.81e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.67e-03	1.67e-03	1.67e-03	1.67e-03	1.67e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.42e-01	6.42e-01	6.42e-01	6.42e-01	6.42e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.37e-08	 6.37e-08	 6.37e-08		(1):H2+2#<->2H#     
   4.77e-03	 4.77e-03	 4.77e-03		(2):N2+2#<->2N#     
   2.81e-05	 2.81e-05	 2.81e-05		(3):N#+H#<->NH#+#   
   1.67e-03	 1.67e-03	 1.67e-03		(4):NH#+H#<->NH2#+# 
   6.42e-01	 6.42e-01	 6.42e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.59e-02	-5.59e-02	-5.59e-02	-5.59e-02	-5.59e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.04e-02	-1.04e-02	-1.04e-02	-1.04e-02	-1.04e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.30e-03	-1.30e-03	-1.30e-03	-1.30e-03	-1.30e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.04e-04	-4.04e-04	-4.04e-04	-4.04e-04	-4.04e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.23	  -1.23	  -1.23	  -1.23	  -1.23		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.59e-02	-5.59e-02	-5.59e-02		Q_H  
  -1.04e-02	-1.04e-02	-1.04e-02		Q_N  
  -1.30e-03	-1.30e-03	-1.30e-03		Q_NH 
  -4.04e-04	-4.04e-04	-4.04e-04		Q_NH2
  -1.23e+00	-1.23e+00	-1.23e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.23	  -1.23	  -1.23		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.46	  -1.46	  -1.46	  -1.46	  -1.46		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.46e+00	-1.46e+00	-1.46e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.46	  -1.46	  -1.46		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.65e-01	3.65e-01	3.65e-01	3.65e-01	3.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-01	 3.65e-01	 3.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [==================>>                                                                                ]
Ratio    :    59/  315; Percent :  18.73%; Used Time :      00:02:00; Left Time :      00:08:52

D:\CATKINAS\Examples/result_map/par1/data286.mat

Run the sample 287 now @ T/K: 950 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.416. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.3432023364e-02
Q_N      =   9.9629982082e-03
Q_NH     =   1.5605852516e-03
Q_NH2    =   6.0974996915e-04
Q_v      =   9.3443464321e-01
P_H2     =   2.9783348950e+01
P_N2     =   9.9277829834e+00
P_NH3    =   4.9792560604e-02
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.7156170057788107e+05     2.7156168166630407e+05     1.8911577026840338e-02     9.9999993035992563e-01    (1):H2+2#<->2H#         1.749    0.746    2.339   1.04e+04   9.51e+07   1.10e-04 
2    :    4.1028254366362565e-01     4.0397868465467890e-01     6.3038590089467793e-03     9.8463532239842244e-01    (2):N2+2#<->2N#         2.756    0.930    2.339   4.73e-02   4.07e+03   1.16e-05 
3    :    2.7813243192824473e+02     2.7811982421022685e+02     1.2607718017893559e-02     9.9995467009032180e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.339   5.22e+05   1.91e+05   2.74e+00 
4    :    5.8963614311978496e+00     5.8837537131799564e+00     1.2607718017893559e-02     9.9786177998669046e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.339   7.07e+04   1.03e+04   6.85e+00 
5    :    1.9251769653670182e-02     6.6440516357766247e-03     1.2607718017893559e-02     3.4511381318703832e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.339   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8911577026840338e-02	   -6.3038590089467793e-03	    1.2607718017893559e-02	
Eapp : 	                     2.339	                     2.339	                     2.339	

Elapsed time: 00:00:01.706. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.01e-07	1.01e-07	1.01e-07	1.01e-07	1.01e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.58e-03	7.58e-03	7.58e-03	7.58e-03	7.58e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.46e-05	4.46e-05	4.46e-05	4.46e-05	4.46e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.11e-03	2.11e-03	2.11e-03	2.11e-03	2.11e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.45e-01	6.45e-01	6.45e-01	6.45e-01	6.45e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e-07	 1.01e-07	 1.01e-07		(1):H2+2#<->2H#     
   7.58e-03	 7.58e-03	 7.58e-03		(2):N2+2#<->2N#     
   4.46e-05	 4.46e-05	 4.46e-05		(3):N#+H#<->NH#+#   
   2.11e-03	 2.11e-03	 2.11e-03		(4):NH#+H#<->NH2#+# 
   6.45e-01	 6.45e-01	 6.45e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.00e-02	-7.00e-02	-7.00e-02	-7.00e-02	-7.00e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e-02	-1.31e-02	-1.31e-02	-1.31e-02	-1.31e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.04e-03	-2.04e-03	-2.04e-03	-2.04e-03	-2.04e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.99e-04	-7.99e-04	-7.99e-04	-7.99e-04	-7.99e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.22e+00	-1.22e+00	-1.22e+00	-1.22e+00	-1.22e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.22	  -1.22	  -1.22	  -1.22	  -1.22		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.00e-02	-7.00e-02	-7.00e-02		Q_H  
  -1.31e-02	-1.31e-02	-1.31e-02		Q_N  
  -2.04e-03	-2.04e-03	-2.04e-03		Q_NH 
  -7.99e-04	-7.99e-04	-7.99e-04		Q_NH2
  -1.22e+00	-1.22e+00	-1.22e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.22	  -1.22	  -1.22		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.45	  -1.45	  -1.45	  -1.45	  -1.45		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.45e+00	-1.45e+00	-1.45e+00		P_H2 
  -4.95e-01	-4.95e-01	-4.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.45	  -1.45	  -1.45		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.66e-01	3.66e-01	3.66e-01	3.66e-01	3.66e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.66e-01	 3.66e-01	 3.66e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [===============>>                                                                                   ]
Ratio    :    49/  315; Percent :  15.55%; Used Time :      00:01:39; Left Time :      00:09:10

D:\CATKINAS\Examples/result_map/par1/data287.mat

Run the sample 288 now @ T/K: 950 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.363. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.6046155580e-02
Q_N      =   1.2257883779e-02
Q_NH     =   2.4155104430e-03
Q_NH2    =   1.1866626791e-03
Q_v      =   9.1809378752e-01
P_H2     =   4.7139954436e+01
P_N2     =   1.5713318145e+01
P_NH3    =   1.2123093304e-01
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.1491619196543260e+05     4.1491614592104161e+05     4.6044390976273053e-02     9.9999988902724968e-01    (1):H2+2#<->2H#         1.749    0.746    2.347   1.04e+04   9.51e+07   1.10e-04 
2    :    6.2686627121773331e-01     6.1151814089230894e-01     1.5348130325424352e-02     9.7551610123223009e-01    (2):N2+2#<->2N#         2.756    0.930    2.347   4.73e-02   4.07e+03   1.16e-05 
3    :    4.2298308773421769e+02     4.2295239147356688e+02     3.0696260650848704e-02     9.9992742910640875e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.347   5.22e+05   1.91e+05   2.74e+00 
4    :    1.1281099786203066e+01     1.1250403525552219e+01     3.0696260650848704e-02     9.9727896559443696e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.347   7.07e+04   1.03e+04   6.85e+00 
5    :    4.6311844302868596e-02     1.5615583652019897e-02     3.0696260650848704e-02     3.3718336825235551e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.347   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.6044390976273053e-02	   -1.5348130325424352e-02	    3.0696260650848704e-02	
Eapp : 	                     2.347	                     2.347	                     2.347	

Elapsed time: 00:00:01.703. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.58e-07	1.58e-07	1.58e-07	1.58e-07	1.58e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.20e-02	1.20e-02	1.20e-02	1.20e-02	1.20e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.08e-05	7.08e-05	7.08e-05	7.08e-05	7.08e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.66e-03	2.66e-03	2.66e-03	2.66e-03	2.66e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.48e-01	6.48e-01	6.48e-01	6.48e-01	6.48e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.58e-07	 1.58e-07	 1.58e-07		(1):H2+2#<->2H#     
   1.20e-02	 1.20e-02	 1.20e-02		(2):N2+2#<->2N#     
   7.08e-05	 7.08e-05	 7.08e-05		(3):N#+H#<->NH#+#   
   2.66e-03	 2.66e-03	 2.66e-03		(4):NH#+H#<->NH2#+# 
   6.48e-01	 6.48e-01	 6.48e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.76e-02	-8.76e-02	-8.76e-02	-8.76e-02	-8.76e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.63e-02	-1.63e-02	-1.63e-02	-1.63e-02	-1.63e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.20e-03	-3.20e-03	-3.20e-03	-3.20e-03	-3.20e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.57e-03	-1.57e-03	-1.57e-03	-1.57e-03	-1.57e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.22e+00	-1.22e+00	-1.22e+00	-1.22e+00	-1.22e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.22	  -1.22	  -1.22	  -1.22	  -1.22		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.76e-02	-8.76e-02	-8.76e-02		Q_H  
  -1.63e-02	-1.63e-02	-1.63e-02		Q_N  
  -3.20e-03	-3.20e-03	-3.20e-03		Q_NH 
  -1.57e-03	-1.57e-03	-1.57e-03		Q_NH2
  -1.22e+00	-1.22e+00	-1.22e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.22	  -1.22	  -1.22		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	-4.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.43	  -1.43	  -1.43	  -1.43	  -1.43		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.43e+00	-1.43e+00	-1.43e+00		P_H2 
  -4.94e-01	-4.94e-01	-4.94e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.43	  -1.43	  -1.43		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.68e-01	3.68e-01	3.68e-01	3.68e-01	3.68e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.68e-01	 3.68e-01	 3.68e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [===============================================================================>>                   ]
Ratio    :   250/  315; Percent :  79.36%; Used Time :      00:07:06; Left Time :      00:01:53

D:\CATKINAS\Examples/result_map/par1/data288.mat

Run the sample 289 now @ T/K: 950 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.335. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.1228702894e-02
Q_N      =   1.4963256979e-02
Q_NH     =   3.7082148733e-03
Q_NH2    =   2.2893966483e-03
Q_v      =   8.9781042861e-01
P_H2     =   7.4562067671e+01
P_N2     =   2.4854022557e+01
P_NH3    =   2.9195488610e-01
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.2760206211145443e+05     6.2760195122486318e+05     1.1088659128824459e-01     9.9999982331703796e-01    (1):H2+2#<->2H#         1.749    0.746    2.354   1.04e+04   9.51e+07   1.10e-04 
2    :    9.4819766522185878e-01     9.1123546812577716e-01     3.6962197096081527e-02     9.6101846856221362e-01    (2):N2+2#<->2N#         2.756    0.930    2.354   4.73e-02   4.07e+03   1.16e-05 
3    :    6.3503200432010271e+02     6.3495807992591062e+02     7.3924394192163054e-02     9.9988358949834144e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.354   5.22e+05   1.91e+05   2.74e+00 
4    :    2.1299498981082472e+01     2.1225574586890311e+01     7.3924394192163054e-02     9.9652928952658371e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.354   7.07e+04   1.03e+04   6.85e+00 
5    :    1.0988737783578569e-01     3.5962983643622631e-02     7.3924394192163054e-02     3.2727128767568975e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.354   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1088659128824459e-01	   -3.6962197096081527e-02	    7.3924394192163054e-02	
Eapp : 	                     2.354	                     2.354	                     2.354	

Elapsed time: 00:00:01.750. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.46e-07	2.46e-07	2.46e-07	2.46e-07	2.46e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.91e-02	1.91e-02	1.91e-02	1.91e-02	1.91e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.12e-04	1.12e-04	1.12e-04	1.12e-04	1.12e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.35e-03	3.35e-03	3.35e-03	3.35e-03	3.35e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.50e-01	6.50e-01	6.50e-01	6.50e-01	6.50e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.46e-07	 2.46e-07	 2.46e-07		(1):H2+2#<->2H#     
   1.91e-02	 1.91e-02	 1.91e-02		(2):N2+2#<->2N#     
   1.12e-04	 1.12e-04	 1.12e-04		(3):N#+H#<->NH#+#   
   3.35e-03	 3.35e-03	 3.35e-03		(4):NH#+H#<->NH2#+# 
   6.50e-01	 6.50e-01	 6.50e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.09e-01	-1.09e-01	-1.09e-01	-1.09e-01	-1.09e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.01e-02	-2.01e-02	-2.01e-02	-2.01e-02	-2.01e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-03	-4.99e-03	-4.99e-03	-4.99e-03	-4.99e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.08e-03	-3.08e-03	-3.08e-03	-3.08e-03	-3.08e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.09e-01	-1.09e-01	-1.09e-01		Q_H  
  -2.01e-02	-2.01e-02	-2.01e-02		Q_N  
  -4.99e-03	-4.99e-03	-4.99e-03		Q_NH 
  -3.08e-03	-3.08e-03	-3.08e-03		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.93e-01	-4.93e-01	-4.93e-01	-4.93e-01	-4.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e+00	-1.40e+00	-1.40e+00		P_H2 
  -4.93e-01	-4.93e-01	-4.93e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.40	  -1.40	  -1.40		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.71e-01	3.71e-01	3.71e-01	3.71e-01	3.71e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.37	   0.37	   0.37	   0.37	   0.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.71e-01	 3.71e-01	 3.71e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.37	   0.37	   0.37		E1

    
Progress : [============>>                                                                                      ]
Ratio    :    39/  315; Percent :  12.38%; Used Time :      00:01:23; Left Time :      00:10:03

D:\CATKINAS\Examples/result_map/par1/data289.mat

Run the sample 290 now @ T/K: 950 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.124. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.574
Elapsed time: 00:00:00.280. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.9254719035e-02
Q_N      =   1.8064363889e-02
Q_NH     =   5.6272566849e-03
Q_NH2    =   4.3631158645e-03
Q_v      =   8.7269054453e-01
P_H2     =   1.1782841363e+02
P_N2     =   3.9276137876e+01
P_NH3    =   6.9238387375e-01
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.3706064630395453e+05     9.3706038333151850e+05     2.6297243607892817e-01     9.9999971936455012e-01    (1):H2+2#<->2H#         1.749    0.746    2.360   1.04e+04   9.51e+07   1.10e-04 
2    :    1.4157358151556003e+00     1.3280783364626243e+00     8.7657478692976062e-02     9.3808344907673202e-01    (2):N2+2#<->2N#         2.756    0.930    2.360   4.73e-02   4.07e+03   1.16e-05 
3    :    9.3677177736397755e+02     9.3659646240659151e+02     1.7531495738595212e-01     9.9981285200769043e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.360   5.22e+05   1.91e+05   2.74e+00 
4    :    3.9495068209899884e+01     3.9319753252513934e+01     1.7531495738595212e-01     9.9556109242667401e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.360   7.07e+04   1.03e+04   6.85e+00 
5    :    2.5589697950896695e-01     8.0582022123014838e-02     1.7531495738595212e-01     3.1490024726998056e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.360   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6297243607892817e-01	   -8.7657478692976062e-02	    1.7531495738595212e-01	
Eapp : 	                     2.360	                     2.360	                     2.360	

Elapsed time: 00:00:02.341. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.115. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.79e-07	3.79e-07	3.79e-07	3.79e-07	3.79e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.02e-02	3.02e-02	3.02e-02	3.02e-02	3.02e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.76e-04	1.76e-04	1.76e-04	1.76e-04	1.76e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.21e-03	4.21e-03	4.21e-03	4.21e-03	4.21e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.50e-01	6.50e-01	6.50e-01	6.50e-01	6.50e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.03	   0.03	   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.79e-07	 3.79e-07	 3.79e-07		(1):H2+2#<->2H#     
   3.02e-02	 3.02e-02	 3.02e-02		(2):N2+2#<->2N#     
   1.76e-04	 1.76e-04	 1.76e-04		(3):N#+H#<->NH#+#   
   4.21e-03	 4.21e-03	 4.21e-03		(4):NH#+H#<->NH2#+# 
   6.50e-01	 6.50e-01	 6.50e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.47e-02	-2.47e-02	-2.47e-02	-2.47e-02	-2.47e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.71e-03	-7.71e-03	-7.71e-03	-7.71e-03	-7.71e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.98e-03	-5.98e-03	-5.98e-03	-5.98e-03	-5.98e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	-1.20e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.20	  -1.20	  -1.20	  -1.20	  -1.20		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-01	-1.36e-01	-1.36e-01		Q_H  
  -2.47e-02	-2.47e-02	-2.47e-02		Q_N  
  -7.71e-03	-7.71e-03	-7.71e-03		Q_NH 
  -5.98e-03	-5.98e-03	-5.98e-03		Q_NH2
  -1.20e+00	-1.20e+00	-1.20e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.20	  -1.20	  -1.20		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.36	  -1.36	  -1.36	  -1.36	  -1.36		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e+00	-1.36e+00	-1.36e+00		P_H2 
  -4.92e-01	-4.92e-01	-4.92e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.36	  -1.36	  -1.36		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.76e-01	3.76e-01	3.76e-01	3.76e-01	3.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.76e-01	 3.76e-01	 3.76e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [===================================================>>                                               ]
Ratio    :   162/  315; Percent :  51.42%; Used Time :      00:04:45; Left Time :      00:04:35

D:\CATKINAS\Examples/result_map/par1/data290.mat

Run the sample 291 now @ T/K: 950 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.387. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.2026918341e-01
Q_N      =   2.1465585704e-02
Q_NH     =   8.3999514360e-03
Q_NH2    =   8.1721861130e-03
Q_v      =   8.4169309334e-01
P_H2     =   1.8598139939e+02
P_N2     =   6.1993799797e+01
P_NH3    =   1.6067219817e+00
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3758597500779184e+06     1.3758591398332121e+06     6.1024470623845106e-01     9.9999955646299976e-01    (1):H2+2#<->2H#         1.749    0.746    2.364   1.04e+04   9.51e+07   1.10e-04 
2    :    2.0786850162785693e+00     1.8752701141990855e+00     2.0341490207948368e-01     9.0214250813061925e-01    (2):N2+2#<->2N#         2.756    0.930    2.364   4.73e-02   4.07e+03   1.16e-05 
3    :    1.3488295314564282e+03     1.3484227016522693e+03     4.0682980415896736e-01     9.9969838308350223e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.364   5.22e+05   1.91e+05   2.74e+00 
4    :    7.1437478261919352e+01     7.1030648457760392e+01     4.0682980415896736e-01     9.9430509287201652e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.364   7.07e+04   1.03e+04   6.85e+00 
5    :    5.8077760343374829e-01     1.7394779927478091e-01     4.0682980415896736e-01     2.9950844909711444e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.364   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.1024470623845106e-01	   -2.0341490207948368e-01	    4.0682980415896736e-01	
Eapp : 	                     2.364	                     2.364	                     2.364	

Elapsed time: 00:00:01.764. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.72e-07	5.72e-07	5.72e-07	5.72e-07	5.72e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.75e-02	4.75e-02	4.75e-02	4.75e-02	4.75e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.73e-04	2.73e-04	2.73e-04	2.73e-04	2.73e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.23e-03	5.23e-03	5.23e-03	5.23e-03	5.23e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.47e-01	6.47e-01	6.47e-01	6.47e-01	6.47e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.05	   0.05	   0.05	   0.05	   0.05		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.72e-07	 5.72e-07	 5.72e-07		(1):H2+2#<->2H#     
   4.75e-02	 4.75e-02	 4.75e-02		(2):N2+2#<->2N#     
   2.73e-04	 2.73e-04	 2.73e-04		(3):N#+H#<->NH#+#   
   5.23e-03	 5.23e-03	 5.23e-03		(4):NH#+H#<->NH2#+# 
   6.47e-01	 6.47e-01	 6.47e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		(2):N2+2#<->2N#     
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.68e-01	-1.68e-01	-1.68e-01	-1.68e-01	-1.68e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.01e-02	-3.01e-02	-3.01e-02	-3.01e-02	-3.01e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e-02	-1.18e-02	-1.18e-02	-1.18e-02	-1.18e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-02	-1.14e-02	-1.14e-02	-1.14e-02	-1.14e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.68e-01	-1.68e-01	-1.68e-01		Q_H  
  -3.01e-02	-3.01e-02	-3.01e-02		Q_N  
  -1.18e-02	-1.18e-02	-1.18e-02		Q_NH 
  -1.14e-02	-1.14e-02	-1.14e-02		Q_NH2
  -1.18e+00	-1.18e+00	-1.18e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01		Q_NH2
  -1.18	  -1.18	  -1.18		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	-4.92e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.31	  -1.31	  -1.31	  -1.31	  -1.31		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.31e+00	-1.31e+00	-1.31e+00		P_H2 
  -4.92e-01	-4.92e-01	-4.92e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.31	  -1.31	  -1.31		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.84e-01	3.84e-01	3.84e-01	3.84e-01	3.84e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.84e-01	 3.84e-01	 3.84e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [========================================================================================>>          ]
Ratio    :   279/  315; Percent :  88.57%; Used Time :      00:07:55; Left Time :      00:01:02

D:\CATKINAS\Examples/result_map/par1/data291.mat

Run the sample 292 now @ T/K: 950 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.348. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.4418255253e-01
Q_N      =   2.4931567121e-02
Q_NH     =   1.2246677189e-02
Q_NH2    =   1.4934116515e-02
Q_v      =   8.0370508664e-01
P_H2     =   2.9315709418e+02
P_N2     =   9.7719031395e+01
P_NH3    =   3.6155224854e+00
Elapsed time: 00:00:00.069. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9773837910434061e+06     1.9773824178416438e+06     1.3732017623926029e+00     9.9999930554616223e-01    (1):H2+2#<->2H#         1.749    0.746    2.364   1.04e+04   9.51e+07   1.10e-04 
2    :    2.9874833228032593e+00     2.5297494020057250e+00     4.5773392079753433e-01     8.4678276952922815e-01    (2):N2+2#<->2N#         2.756    0.930    2.364   4.73e-02   4.07e+03   1.16e-05 
3    :    1.8781152891913209e+03     1.8771998213497259e+03     9.1546784159506867e-01     9.9951256035938596e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.364   5.22e+05   1.91e+05   2.74e+00 
4    :    1.2486075546442487e+02     1.2394528762282980e+02     9.1546784159506867e-01     9.9266808983983845e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.364   7.07e+04   1.03e+04   6.85e+00 
5    :    1.2723584971336963e+00     3.5689065553862770e-01     9.1546784159506867e-01     2.8049536065708885e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.364   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3732017623926029e+00	   -4.5773392079753433e-01	    9.1546784159506867e-01	
Eapp : 	                     2.364	                     2.364	                     2.364	

Elapsed time: 00:00:01.490. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.069. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.36e-07	8.36e-07	8.36e-07	8.36e-07	8.36e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.41e-02	7.41e-02	7.41e-02	7.41e-02	7.41e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.17e-04	4.17e-04	4.17e-04	4.17e-04	4.17e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.061. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.40e-03	6.40e-03	6.40e-03	6.40e-03	6.40e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.117. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.39e-01	6.39e-01	6.39e-01	6.39e-01	6.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.07	   0.07	   0.07	   0.07	   0.07		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.36e-07	 8.36e-07	 8.36e-07		(1):H2+2#<->2H#     
   7.41e-02	 7.41e-02	 7.41e-02		(2):N2+2#<->2N#     
   4.17e-04	 4.17e-04	 4.17e-04		(3):N#+H#<->NH#+#   
   6.40e-03	 6.40e-03	 6.40e-03		(4):NH#+H#<->NH2#+# 
   6.39e-01	 6.39e-01	 6.39e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.07	   0.07	   0.07		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.08e-01	-2.08e-01	-2.08e-01	-2.08e-01	-2.08e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.59e-02	-3.59e-02	-3.59e-02	-3.59e-02	-3.59e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.76e-02	-1.76e-02	-1.76e-02	-1.76e-02	-1.76e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.15e-02	-2.15e-02	-2.15e-02	-2.15e-02	-2.15e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.08e-01	-2.08e-01	-2.08e-01		Q_H  
  -3.59e-02	-3.59e-02	-3.59e-02		Q_N  
  -1.76e-02	-1.76e-02	-1.76e-02		Q_NH 
  -2.15e-02	-2.15e-02	-2.15e-02		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		Q_H  
  -0.04	  -0.04	  -0.04		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.16	  -1.16	  -1.16		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.93e-01	-4.93e-01	-4.93e-01	-4.93e-01	-4.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.064. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.23	  -1.23	  -1.23	  -1.23	  -1.23		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.23e+00	-1.23e+00	-1.23e+00		P_H2 
  -4.93e-01	-4.93e-01	-4.93e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.23	  -1.23	  -1.23		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.97e-01	3.97e-01	3.97e-01	3.97e-01	3.97e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.40	   0.40	   0.40	   0.40	   0.40		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.97e-01	 3.97e-01	 3.97e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.40	   0.40	   0.40		E1

    
Progress : [==================================================================================================>>]
Ratio    :   311/  315; Percent :  98.73%; Used Time :      00:08:51; Left Time :      00:00:06

D:\CATKINAS\Examples/result_map/par1/data292.mat

Run the sample 293 now @ T/K: 950 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.411. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7057428198e-01
Q_N      =   2.8017853441e-02
Q_NH     =   1.7263228655e-02
Q_NH2    =   2.6356928784e-02
Q_v      =   7.5778770714e-01
P_H2     =   4.6153068169e+02
P_N2     =   1.5384356056e+02
P_NH3    =   7.7915511119e+00
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.7675330550658051e+06     2.7675300957779675e+06     2.9592878378721137e+00     9.9999893071273982e-01    (1):H2+2#<->2H#         1.749    0.746    2.359   1.04e+04   9.51e+07   1.10e-04 
2    :    4.1812615663007398e+00     3.1948322870100352e+00     9.8642927929070456e-01     7.6408333617754942e-01    (2):N2+2#<->2N#         2.756    0.930    2.359   4.73e-02   4.07e+03   1.16e-05 
3    :    2.4969415236295254e+03     2.4949686650709441e+03     1.9728585585814091e+00     9.9920988996341664e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.359   5.22e+05   1.91e+05   2.74e+00 
4    :    2.0822388866234985e+02     2.0625103010376844e+02     1.9728585585814091e+00     9.9052530153357887e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.359   7.07e+04   1.03e+04   6.85e+00 
5    :    2.6565965500324125e+00     6.8373799145100311e-01     1.9728585585814091e+00     2.5737366535489214e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.359   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9592878378721137e+00	   -9.8642927929070456e-01	    1.9728585585814091e+00	
Eapp : 	                     2.359	                     2.359	                     2.359	

Elapsed time: 00:00:01.753. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.16e-06	1.16e-06	1.16e-06	1.16e-06	1.16e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.14e-01	1.14e-01	1.14e-01	1.14e-01	1.14e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.17e-04	6.17e-04	6.17e-04	6.17e-04	6.17e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.64e-03	7.64e-03	7.64e-03	7.64e-03	7.64e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.22e-01	6.22e-01	6.22e-01	6.22e-01	6.22e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.11	   0.11	   0.11	   0.11	   0.11		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.62	   0.62	   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.16e-06	 1.16e-06	 1.16e-06		(1):H2+2#<->2H#     
   1.14e-01	 1.14e-01	 1.14e-01		(2):N2+2#<->2N#     
   6.17e-04	 6.17e-04	 6.17e-04		(3):N#+H#<->NH#+#   
   7.64e-03	 7.64e-03	 7.64e-03		(4):NH#+H#<->NH2#+# 
   6.22e-01	 6.22e-01	 6.22e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.11	   0.11	   0.11		(2):N2+2#<->2N#     
   0.62	   0.62	   0.62		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.54e-01	-2.54e-01	-2.54e-01	-2.54e-01	-2.54e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.17e-02	-4.17e-02	-4.17e-02	-4.17e-02	-4.17e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.57e-02	-2.57e-02	-2.57e-02	-2.57e-02	-2.57e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.93e-02	-3.93e-02	-3.93e-02	-3.93e-02	-3.93e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH2
  -1.13	  -1.13	  -1.13	  -1.13	  -1.13		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.54e-01	-2.54e-01	-2.54e-01		Q_H  
  -4.17e-02	-4.17e-02	-4.17e-02		Q_N  
  -2.57e-02	-2.57e-02	-2.57e-02		Q_NH 
  -3.93e-02	-3.93e-02	-3.93e-02		Q_NH2
  -1.13e+00	-1.13e+00	-1.13e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_H  
  -0.04	  -0.04	  -0.04		Q_N  
  -0.03	  -0.03	  -0.03		Q_NH 
  -0.04	  -0.04	  -0.04		Q_NH2
  -1.13	  -1.13	  -1.13		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.11e+00	-1.11e+00	-1.11e+00	-1.11e+00	-1.11e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.11	  -1.11	  -1.11	  -1.11	  -1.11		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.11e+00	-1.11e+00	-1.11e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.11	  -1.11	  -1.11		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.18e-01	4.18e-01	4.18e-01	4.18e-01	4.18e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.42	   0.42	   0.42	   0.42	   0.42		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.18e-01	 4.18e-01	 4.18e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.42	   0.42	   0.42		E1

    
Progress : [=============================================================>>                                     ]
Ratio    :   195/  315; Percent :  61.90%; Used Time :      00:05:36; Left Time :      00:03:31

D:\CATKINAS\Examples/result_map/par1/data293.mat

Run the sample 294 now @ T/K: 950 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.6214  -2.2301  -2.3987 
       G  -1.4226  -2.0246  -2.5651 
       H   0.1987   0.2056  -0.1664 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.1989   0.2129   0.3071 
     TdS   1.6214   2.2301   2.3987 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.297    1.162   -1.135   -0.951   -0.195   -2.297    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.749    1.002    0.746    1.04e+04   9.51e+07   1.10e-04    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.756    1.826    0.930    4.73e-02   4.07e+03   1.16e-05    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    5.22e+05   1.91e+05   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    7.07e+04   1.03e+04   6.85e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.660   -0.676    5.91e+02   1.53e-01   3.87e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.337 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.208. Damped up, return with the residue |dy/dt| ~= 10^00007, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.708
Elapsed time: 00:00:00.280. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9871175673e-01
Q_N      =   3.0035411591e-02
Q_NH     =   2.3203522748e-02
Q_NH2    =   4.4313924893e-02
Q_v      =   7.0373538403e-01
P_H2     =   7.2626842845e+02
P_N2     =   2.4208947615e+02
P_NH3    =   1.5821047697e+01
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7558917698848876e+06     3.7558857609357885e+06     6.0089490986900289e+00     9.9999840012719565e-01    (1):H2+2#<->2H#         1.749    0.746    2.348   1.04e+04   9.51e+07   1.10e-04 
2    :    5.6744998495533885e+00     3.6715168166567125e+00     2.0029830328966765e+00     6.4702033906048639e-01    (2):N2+2#<->2N#         2.756    0.930    2.348   4.73e-02   4.07e+03   1.16e-05 
3    :    3.1182943735380113e+03     3.1142884074722183e+03     4.0059660657933529e+00     9.9871533422251979e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.348   5.22e+05   1.91e+05   2.74e+00 
4    :    3.2604118671309340e+02     3.2203522064730004e+02     4.0059660657933529e+00     9.8771331282965036e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.348   7.07e+04   1.03e+04   6.85e+00 
5    :    5.2033259181884164e+00     1.1973598523950639e+00     4.0059660657933529e+00     2.3011432903129297e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.676    2.348   5.91e+02   1.53e-01   3.87e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.0089490986900289e+00	   -2.0029830328966765e+00	    4.0059660657933529e+00	
Eapp : 	                     2.348	                     2.348	                     2.348	

Elapsed time: 00:00:02.651. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.48e-06	1.48e-06	1.48e-06	1.48e-06	1.48e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.72e-01	1.72e-01	1.72e-01	1.72e-01	1.72e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.70e-04	8.70e-04	8.70e-04	8.70e-04	8.70e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.75e-03	8.75e-03	8.75e-03	8.75e-03	8.75e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.95e-01	5.95e-01	5.95e-01	5.95e-01	5.95e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.17	   0.17	   0.17	   0.17	   0.17		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.59	   0.59	   0.59	   0.59	   0.59		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.48e-06	 1.48e-06	 1.48e-06		(1):H2+2#<->2H#     
   1.72e-01	 1.72e-01	 1.72e-01		(2):N2+2#<->2N#     
   8.70e-04	 8.70e-04	 8.70e-04		(3):N#+H#<->NH#+#   
   8.75e-03	 8.75e-03	 8.75e-03		(4):NH#+H#<->NH2#+# 
   5.95e-01	 5.95e-01	 5.95e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.17	   0.17	   0.17		(2):N2+2#<->2N#     
   0.59	   0.59	   0.59		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.108. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.08e-01	-3.08e-01	-3.08e-01	-3.08e-01	-3.08e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.66e-02	-4.66e-02	-4.66e-02	-4.66e-02	-4.66e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.60e-02	-3.60e-02	-3.60e-02	-3.60e-02	-3.60e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.88e-02	-6.88e-02	-6.88e-02	-6.88e-02	-6.88e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH2
  -1.09	  -1.09	  -1.09	  -1.09	  -1.09		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.08e-01	-3.08e-01	-3.08e-01		Q_H  
  -4.66e-02	-4.66e-02	-4.66e-02		Q_N  
  -3.60e-02	-3.60e-02	-3.60e-02		Q_NH 
  -6.88e-02	-6.88e-02	-6.88e-02		Q_NH2
  -1.09e+00	-1.09e+00	-1.09e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.31	  -0.31	  -0.31		Q_H  
  -0.05	  -0.05	  -0.05		Q_N  
  -0.04	  -0.04	  -0.04		Q_NH 
  -0.07	  -0.07	  -0.07		Q_NH2
  -1.09	  -1.09	  -1.09		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.57e-01	-9.57e-01	-9.57e-01	-9.57e-01	-9.57e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.118. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.03e-01	-5.03e-01	-5.03e-01	-5.03e-01	-5.03e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.57e-01	-9.57e-01	-9.57e-01		P_H2 
  -5.03e-01	-5.03e-01	-5.03e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.49e-01	4.49e-01	4.49e-01	4.49e-01	4.49e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.45	   0.45	   0.45	   0.45	   0.45		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.49e-01	 4.49e-01	 4.49e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.45	   0.45	   0.45		E1

    
Progress : [==================================================>>                                                ]
Ratio    :   160/  315; Percent :  50.79%; Used Time :      00:04:44; Left Time :      00:04:40

D:\CATKINAS\Examples/result_map/par1/data294.mat

Run the sample 295 now @ T/K: 1000 and P/bar: 0.1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.444. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9970550508e-03
Q_N      =   3.2712981751e-04
Q_NH     =   1.7057000734e-06
Q_NH2    =   2.1233970580e-08
Q_v      =   9.9767408820e-01
P_H2     =   7.4999644256e-02
P_N2     =   2.4999881419e-02
P_NH3    =   2.3716262327e-07
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.3660730761126911e+02     7.3660730752569680e+02     8.5572286406511532e-08     9.9999999988382915e-01    (1):H2+2#<->2H#         1.850    0.848    2.513   9.87e+03   1.85e+08   5.34e-05 
2    :    1.3984679354816679e-03     1.3984394113861990e-03     2.8524095468837178e-08     9.9997960332536406e-01    (2):N2+2#<->2N#         2.891    1.065    2.513   5.62e-02   1.31e+04   4.30e-06 
3    :    8.5974784095677059e-01     8.5974778390857964e-01     5.7048190937674357e-08     9.9999993364543860e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.513   1.32e+06   5.05e+05   2.60e+00 
4    :    6.7052796817209076e-04     6.7047091998115305e-04     5.7048190937674357e-08     9.9991492049005326e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.513   1.97e+05   3.16e+04   6.22e+00 
5    :    8.8606707302383817e-08     3.1558516364709460e-08     5.7048190937674357e-08     3.5616396687681035e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.513   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.5572286406511532e-08	   -2.8524095468837178e-08	    5.7048190937674357e-08	
Eapp : 	                     2.513	                     2.513	                     2.513	

Elapsed time: 00:00:01.817. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.74e-10	1.74e-10	1.74e-10	1.74e-10	1.74e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.02e-05	1.02e-05	1.02e-05	1.02e-05	1.02e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.64e-08	6.64e-08	6.64e-08	6.64e-08	6.64e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.51e-05	8.51e-05	8.51e-05	8.51e-05	8.51e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-01	6.44e-01	6.44e-01	6.44e-01	6.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.74e-10	 1.74e-10	 1.74e-10		(1):H2+2#<->2H#     
   1.02e-05	 1.02e-05	 1.02e-05		(2):N2+2#<->2N#     
   6.64e-08	 6.64e-08	 6.64e-08		(3):N#+H#<->NH#+#   
   8.51e-05	 8.51e-05	 8.51e-05		(4):NH#+H#<->NH2#+# 
   6.44e-01	 6.44e-01	 6.44e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.57e-03	-2.57e-03	-2.57e-03	-2.57e-03	-2.57e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.21e-04	-4.21e-04	-4.21e-04	-4.21e-04	-4.21e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.20e-06	-2.20e-06	-2.20e-06	-2.20e-06	-2.20e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.73e-08	-2.73e-08	-2.73e-08	-2.73e-08	-2.73e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.57e-03	-2.57e-03	-2.57e-03		Q_H  
  -4.21e-04	-4.21e-04	-4.21e-04		Q_N  
  -2.20e-06	-2.20e-06	-2.20e-06		Q_NH 
  -2.73e-08	-2.73e-08	-2.73e-08		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -5.00e-01	-5.00e-01	-5.00e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.77e-01	3.77e-01	3.77e-01	3.77e-01	3.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.77e-01	 3.77e-01	 3.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [==================================================================>>                                ]
Ratio    :   208/  315; Percent :  66.03%; Used Time :      00:05:59; Left Time :      00:03:08

D:\CATKINAS\Examples/result_map/par1/data295.mat

Run the sample 296 now @ T/K: 1000 and P/bar: 0.158489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.442. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.5126252548e-03
Q_N      =   4.1158090882e-04
Q_NH     =   2.7017001108e-06
Q_NH2    =   4.2340452555e-08
Q_v      =   9.9707304980e-01
P_H2     =   1.1886609657e-01
P_N2     =   3.9622032191e-02
P_NH3    =   5.9524337198e-07
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1660344742940392e+03     1.1660344740792655e+03     2.1477387797065322e-07     9.9999999981580834e-01    (1):H2+2#<->2H#         1.850    0.848    2.513   9.87e+03   1.85e+08   5.34e-05 
2    :    2.2137464658808256e-03     2.2136748745881685e-03     7.1591292656884410e-08     9.9996766057280706e-01    (2):N2+2#<->2N#         2.891    1.065    2.513   5.62e-02   1.31e+04   4.30e-06 
3    :    1.3609553217083503e+00     1.3609551785257650e+00     1.4318258531376882e-07     9.9999989479258944e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.513   1.32e+06   5.05e+05   2.60e+00 
4    :    1.3362541086233205e-03     1.3361109260380069e-03     1.4318258531376882e-07     9.9989284778666743e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.513   1.97e+05   3.16e+04   6.22e+00 
5    :    2.2229442258824198e-07     7.9111837274473143e-08     1.4318258531376882e-07     3.5588763925495664e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.513   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1477387797065322e-07	   -7.1591292656884410e-08	    1.4318258531376882e-07	
Eapp : 	                     2.513	                     2.513	                     2.513	

Elapsed time: 00:00:01.841. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.76e-10	2.76e-10	2.76e-10	2.76e-10	2.76e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.62e-05	1.62e-05	1.62e-05	1.62e-05	1.62e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.05e-07	1.05e-07	1.05e-07	1.05e-07	1.05e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e-04	1.07e-04	1.07e-04	1.07e-04	1.07e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-01	6.44e-01	6.44e-01	6.44e-01	6.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.76e-10	 2.76e-10	 2.76e-10		(1):H2+2#<->2H#     
   1.62e-05	 1.62e-05	 1.62e-05		(2):N2+2#<->2N#     
   1.05e-07	 1.05e-07	 1.05e-07		(3):N#+H#<->NH#+#   
   1.07e-04	 1.07e-04	 1.07e-04		(4):NH#+H#<->NH2#+# 
   6.44e-01	 6.44e-01	 6.44e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.24e-03	-3.24e-03	-3.24e-03	-3.24e-03	-3.24e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.30e-04	-5.30e-04	-5.30e-04	-5.30e-04	-5.30e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.48e-06	-3.48e-06	-3.48e-06	-3.48e-06	-3.48e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.45e-08	-5.45e-08	-5.45e-08	-5.45e-08	-5.45e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.24e-03	-3.24e-03	-3.24e-03		Q_H  
  -5.30e-04	-5.30e-04	-5.30e-04		Q_N  
  -3.48e-06	-3.48e-06	-3.48e-06		Q_NH 
  -5.45e-08	-5.45e-08	-5.45e-08		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -5.00e-01	-5.00e-01	-5.00e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.77e-01	3.77e-01	3.77e-01	3.77e-01	3.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.77e-01	 3.77e-01	 3.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [=============================================>>                                                     ]
Ratio    :   144/  315; Percent :  45.71%; Used Time :      00:04:17; Left Time :      00:05:12

D:\CATKINAS\Examples/result_map/par1/data296.mat

Run the sample 297 now @ T/K: 1000 and P/bar: 0.251189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.439. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.1608025615e-03
Q_N      =   5.1775077395e-04
Q_NH     =   4.2786001038e-06
Q_NH2    =   8.4412550092e-08
Q_v      =   9.9631708365e-01
P_H2     =   1.8838924188e-01
P_N2     =   6.2796413960e-02
P_NH3    =   1.4936542733e-06
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8452307645688238e+03     1.8452307640298882e+03     5.3893572900892323e-07     9.9999999970793041e-01    (1):H2+2#<->2H#         1.850    0.848    2.514   9.87e+03   1.85e+08   5.34e-05 
2    :    3.5032181070563475e-03     3.5030384618133445e-03     1.7964524300297441e-07     9.9994871993763645e-01    (2):N2+2#<->2N#         2.891    1.065    2.514   5.62e-02   1.31e+04   4.30e-06 
3    :    2.1536694673936450e+00     2.1536691081031587e+00     3.5929048600594882e-07     9.9999983317287477e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.514   1.32e+06   5.05e+05   2.60e+00 
4    :    2.6620932138723130e-03     2.6617339233863070e-03     3.5929048600594882e-07     9.9986503459603382e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.514   1.97e+05   3.16e+04   6.22e+00 
5    :    5.5750624823603787e-07     1.9821576223008905e-07     3.5929048600594882e-07     3.5553998337641612e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.514   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.3893572900892323e-07	   -1.7964524300297441e-07	    3.5929048600594882e-07	
Eapp : 	                     2.514	                     2.514	                     2.514	

Elapsed time: 00:00:01.842. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.37e-10	4.37e-10	4.37e-10	4.37e-10	4.37e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.56e-05	2.56e-05	2.56e-05	2.56e-05	2.56e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.67e-07	1.67e-07	1.67e-07	1.67e-07	1.67e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.35e-04	1.35e-04	1.35e-04	1.35e-04	1.35e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-01	6.44e-01	6.44e-01	6.44e-01	6.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.37e-10	 4.37e-10	 4.37e-10		(1):H2+2#<->2H#     
   2.56e-05	 2.56e-05	 2.56e-05		(2):N2+2#<->2N#     
   1.67e-07	 1.67e-07	 1.67e-07		(3):N#+H#<->NH#+#   
   1.35e-04	 1.35e-04	 1.35e-04		(4):NH#+H#<->NH2#+# 
   6.44e-01	 6.44e-01	 6.44e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.07e-03	-4.07e-03	-4.07e-03	-4.07e-03	-4.07e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.67e-04	-6.67e-04	-6.67e-04	-6.67e-04	-6.67e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.52e-06	-5.52e-06	-5.52e-06	-5.52e-06	-5.52e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.09e-07	-1.09e-07	-1.09e-07	-1.09e-07	-1.09e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.07e-03	-4.07e-03	-4.07e-03		Q_H  
  -6.67e-04	-6.67e-04	-6.67e-04		Q_N  
  -5.52e-06	-5.52e-06	-5.52e-06		Q_NH 
  -1.09e-07	-1.09e-07	-1.09e-07		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -5.00e-01	-5.00e-01	-5.00e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.77e-01	3.77e-01	3.77e-01	3.77e-01	3.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.77e-01	 3.77e-01	 3.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [=================================>>                                                                 ]
Ratio    :   105/  315; Percent :  33.33%; Used Time :      00:03:16; Left Time :      00:06:39

D:\CATKINAS\Examples/result_map/par1/data297.mat

Run the sample 298 now @ T/K: 1000 and P/bar: 0.398107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.449. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.9754042386e-03
Q_N      =   6.5117566200e-04
Q_NH     =   6.7745047739e-06
Q_NH2    =   1.6825428934e-07
Q_v      =   9.9536647734e-01
P_H2     =   2.9857475736e-01
P_N2     =   9.9524919120e-02
P_NH3    =   3.7470349730e-06
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.9188954693653927e+03     2.9188954680133993e+03     1.3519936045251962e-06     9.9999999953681329e-01    (1):H2+2#<->2H#         1.850    0.848    2.515   9.87e+03   1.85e+08   5.34e-05 
2    :    5.5415981877339794e-03     5.5411475231991383e-03     4.5066453484173208e-07     9.9991867607149154e-01    (2):N2+2#<->2N#         2.891    1.065    2.515   5.62e-02   1.31e+04   4.30e-06 
3    :    3.4067509238311384e+00     3.4067500225020688e+00     9.0132906968346416e-07     9.9999973542853882e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.515   1.32e+06   5.05e+05   2.60e+00 
4    :    5.3013080603387030e-03     5.3004067312690199e-03     9.0132906968346416e-07     9.9982997987300026e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.515   1.97e+05   3.16e+04   6.22e+00 
5    :    1.3976318565037821e-06     4.9630278682031780e-07     9.0132906968346416e-07     3.5510265776413696e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.515   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3519936045251962e-06	   -4.5066453484173208e-07	    9.0132906968346416e-07	
Eapp : 	                     2.515	                     2.515	                     2.515	

Elapsed time: 00:00:01.819. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.93e-10	6.93e-10	6.93e-10	6.93e-10	6.93e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.06e-05	4.06e-05	4.06e-05	4.06e-05	4.06e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.65e-07	2.65e-07	2.65e-07	2.65e-07	2.65e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.70e-04	1.70e-04	1.70e-04	1.70e-04	1.70e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.45e-01	6.45e-01	6.45e-01	6.45e-01	6.45e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.93e-10	 6.93e-10	 6.93e-10		(1):H2+2#<->2H#     
   4.06e-05	 4.06e-05	 4.06e-05		(2):N2+2#<->2N#     
   2.65e-07	 2.65e-07	 2.65e-07		(3):N#+H#<->NH#+#   
   1.70e-04	 1.70e-04	 1.70e-04		(4):NH#+H#<->NH2#+# 
   6.45e-01	 6.45e-01	 6.45e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.13e-03	-5.13e-03	-5.13e-03	-5.13e-03	-5.13e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.40e-04	-8.40e-04	-8.40e-04	-8.40e-04	-8.40e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.74e-06	-8.74e-06	-8.74e-06	-8.74e-06	-8.74e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.17e-07	-2.17e-07	-2.17e-07	-2.17e-07	-2.17e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.13e-03	-5.13e-03	-5.13e-03		Q_H  
  -8.40e-04	-8.40e-04	-8.40e-04		Q_N  
  -8.74e-06	-8.74e-06	-8.74e-06		Q_NH 
  -2.17e-07	-2.17e-07	-2.17e-07		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	-5.00e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -5.00e-01	-5.00e-01	-5.00e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.77e-01	3.77e-01	3.77e-01	3.77e-01	3.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.77e-01	 3.77e-01	 3.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [==================================================================>>                                ]
Ratio    :   209/  315; Percent :  66.34%; Used Time :      00:06:00; Left Time :      00:03:06

D:\CATKINAS\Examples/result_map/par1/data298.mat

Run the sample 299 now @ T/K: 1000 and P/bar: 0.630957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.444. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.9987014632e-03
Q_N      =   8.1877337647e-04
Q_NH     =   1.0723601278e-05
Q_NH2    =   3.3528001853e-07
Q_v      =   9.9417146628e-01
P_H2     =   4.7320391331e-01
P_N2     =   1.5773463777e-01
P_NH3    =   9.3967011747e-06
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.6149855988188783e+03     4.6149855954283903e+03     3.3904887419585479e-06     9.9999999926533056e-01    (1):H2+2#<->2H#         1.850    0.848    2.516   9.87e+03   1.85e+08   5.34e-05 
2    :    8.7616689597977727e-03     8.7605387968837864e-03     1.1301629139861827e-06     9.9987101054386196e-01    (2):N2+2#<->2N#         2.891    1.065    2.516   5.62e-02   1.31e+04   4.30e-06 
3    :    5.3861920986630336e+00     5.3861898383372058e+00     2.2603258279723654e-06     9.9999958034808512e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.516   1.32e+06   5.05e+05   2.60e+00 
4    :    1.0551690652245690e-02     1.0549430326417718e-02     2.2603258279723654e-06     9.9978578543453689e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.516   1.97e+05   3.16e+04   6.22e+00 
5    :    3.5019522660825526e-06     1.2416264381101874e-06     2.2603258279723654e-06     3.5455264485918553e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.516   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3904887419585479e-06	   -1.1301629139861827e-06	    2.2603258279723654e-06	
Eapp : 	                     2.516	                     2.516	                     2.516	

Elapsed time: 00:00:01.758. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.10e-09	1.10e-09	1.10e-09	1.10e-09	1.10e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-05	6.44e-05	6.44e-05	6.44e-05	6.44e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.20e-07	4.20e-07	4.20e-07	4.20e-07	4.20e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.14e-04	2.14e-04	2.14e-04	2.14e-04	2.14e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.45e-01	6.45e-01	6.45e-01	6.45e-01	6.45e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.10e-09	 1.10e-09	 1.10e-09		(1):H2+2#<->2H#     
   6.44e-05	 6.44e-05	 6.44e-05		(2):N2+2#<->2N#     
   4.20e-07	 4.20e-07	 4.20e-07		(3):N#+H#<->NH#+#   
   2.14e-04	 2.14e-04	 2.14e-04		(4):NH#+H#<->NH2#+# 
   6.45e-01	 6.45e-01	 6.45e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.45e-03	-6.45e-03	-6.45e-03	-6.45e-03	-6.45e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e-03	-1.06e-03	-1.06e-03	-1.06e-03	-1.06e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.38e-05	-1.38e-05	-1.38e-05	-1.38e-05	-1.38e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.33e-07	-4.33e-07	-4.33e-07	-4.33e-07	-4.33e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.45e-03	-6.45e-03	-6.45e-03		Q_H  
  -1.06e-03	-1.06e-03	-1.06e-03		Q_N  
  -1.38e-05	-1.38e-05	-1.38e-05		Q_NH 
  -4.33e-07	-4.33e-07	-4.33e-07		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.77e-01	3.77e-01	3.77e-01	3.77e-01	3.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.77e-01	 3.77e-01	 3.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [========================================================>>                                          ]
Ratio    :   179/  315; Percent :  56.82%; Used Time :      00:05:12; Left Time :      00:04:01

D:\CATKINAS\Examples/result_map/par1/data299.mat

Run the sample 300 now @ T/K: 1000 and P/bar: 1 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.411. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.2834322458e-03
Q_N      =   1.0291697693e-03
Q_NH     =   1.6969150336e-05
Q_NH2    =   6.6788107445e-07
Q_v      =   9.9266976095e-01
P_H2     =   7.4996466843e-01
P_N2     =   2.4998822281e-01
P_NH3    =   2.3554380827e-05
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.2920531050938343e+03     7.2920530965950156e+03     8.4988190572190061e-06     9.9999999883450941e-01    (1):H2+2#<->2H#         1.850    0.848    2.517   9.87e+03   1.85e+08   5.34e-05 
2    :    1.3844150534391534e-02     1.3841317594705796e-02     2.8329396857396684e-06     9.9979536919374701e-01    (2):N2+2#<->2N#         2.891    1.065    2.517   5.62e-02   1.31e+04   4.30e-06 
3    :    8.5103002574113695e+00     8.5102945915319985e+00     5.6658793714793369e-06     9.9999933423272969e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.517   1.32e+06   5.05e+05   2.60e+00 
4    :    2.0988491512935595e-02     2.0982825633564118e-02     5.6658793714793369e-06     9.9973004828060241e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.517   1.97e+05   3.16e+04   6.22e+00 
5    :    8.7688254181159507e-06     3.1029460466366138e-06     5.6658793714793369e-06     3.5386108157953328e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.517   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.4988190572190061e-06	   -2.8329396857396684e-06	    5.6658793714793369e-06	
Eapp : 	                     2.517	                     2.517	                     2.517	

Elapsed time: 00:00:01.689. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.070. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.74e-09	1.74e-09	1.74e-09	1.74e-09	1.74e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.02e-04	1.02e-04	1.02e-04	1.02e-04	1.02e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.071. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.66e-07	6.66e-07	6.66e-07	6.66e-07	6.66e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.70e-04	2.70e-04	2.70e-04	2.70e-04	2.70e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.46e-01	6.46e-01	6.46e-01	6.46e-01	6.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.74e-09	 1.74e-09	 1.74e-09		(1):H2+2#<->2H#     
   1.02e-04	 1.02e-04	 1.02e-04		(2):N2+2#<->2N#     
   6.66e-07	 6.66e-07	 6.66e-07		(3):N#+H#<->NH#+#   
   2.70e-04	 2.70e-04	 2.70e-04		(4):NH#+H#<->NH2#+# 
   6.46e-01	 6.46e-01	 6.46e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.12e-03	-8.12e-03	-8.12e-03	-8.12e-03	-8.12e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.33e-03	-1.33e-03	-1.33e-03	-1.33e-03	-1.33e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.19e-05	-2.19e-05	-2.19e-05	-2.19e-05	-2.19e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.63e-07	-8.63e-07	-8.63e-07	-8.63e-07	-8.63e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.12e-03	-8.12e-03	-8.12e-03		Q_H  
  -1.33e-03	-1.33e-03	-1.33e-03		Q_N  
  -2.19e-05	-2.19e-05	-2.19e-05		Q_NH 
  -8.63e-07	-8.63e-07	-8.63e-07		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e+00	-1.50e+00	-1.50e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.50	  -1.50	  -1.50		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.77e-01	3.77e-01	3.77e-01	3.77e-01	3.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.77e-01	 3.77e-01	 3.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [====>>                                                                                              ]
Ratio    :    15/  315; Percent :   4.76%; Used Time :      00:00:38; Left Time :      00:13:09

D:\CATKINAS\Examples/result_map/par1/data300.mat

Run the sample 301 now @ T/K: 1000 and P/bar: 1.58489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.408. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.8952333583e-03
Q_N      =   1.2930906612e-03
Q_NH     =   2.6840829980e-05
Q_NH2    =   1.3298372342e-06
Q_v      =   9.9078350531e-01
P_H2     =   1.1885813799e+00
P_N2     =   3.9619379331e-01
P_NH3    =   5.9009638780e-05
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1512930739928621e+04     1.1512930718636944e+04     2.1291675901085599e-05     9.9999999815062934e-01    (1):H2+2#<->2H#         1.850    0.848    2.518   9.87e+03   1.85e+08   5.34e-05 
2    :    2.1857595379311839e-02     2.1850498154011477e-02     7.0972253003618663e-06     9.9967529706826397e-01    (2):N2+2#<->2N#         2.891    1.065    2.518   5.62e-02   1.31e+04   4.30e-06 
3    :    1.3435532129329157e+01     1.3435517934878556e+01     1.4194450600723733e-05     9.9999894351407415e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.518   1.32e+06   5.05e+05   2.60e+00 
4    :    4.1714313848562737e-02     4.1700119397962011e-02     1.4194450600723733e-05     9.9965972230414113e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.518   1.97e+05   3.16e+04   6.22e+00 
5    :    2.1938594933573969e-05     7.7441443328502343e-06     1.4194450600723733e-05     3.5299180992666485e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.518   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1291675901085599e-05	   -7.0972253003618663e-06	    1.4194450600723733e-05	
Eapp : 	                     2.518	                     2.518	                     2.518	

Elapsed time: 00:00:01.707. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.76e-09	2.76e-09	2.76e-09	2.76e-09	2.76e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.62e-04	1.62e-04	1.62e-04	1.62e-04	1.62e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.06e-06	1.06e-06	1.06e-06	1.06e-06	1.06e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.40e-04	3.40e-04	3.40e-04	3.40e-04	3.40e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.47e-01	6.47e-01	6.47e-01	6.47e-01	6.47e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.76e-09	 2.76e-09	 2.76e-09		(1):H2+2#<->2H#     
   1.62e-04	 1.62e-04	 1.62e-04		(2):N2+2#<->2N#     
   1.06e-06	 1.06e-06	 1.06e-06		(3):N#+H#<->NH#+#   
   3.40e-04	 3.40e-04	 3.40e-04		(4):NH#+H#<->NH2#+# 
   6.47e-01	 6.47e-01	 6.47e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.02e-02	-1.02e-02	-1.02e-02	-1.02e-02	-1.02e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.67e-03	-1.67e-03	-1.67e-03	-1.67e-03	-1.67e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.47e-05	-3.47e-05	-3.47e-05	-3.47e-05	-3.47e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.72e-06	-1.72e-06	-1.72e-06	-1.72e-06	-1.72e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.02e-02	-1.02e-02	-1.02e-02		Q_H  
  -1.67e-03	-1.67e-03	-1.67e-03		Q_N  
  -3.47e-05	-3.47e-05	-3.47e-05		Q_NH 
  -1.72e-06	-1.72e-06	-1.72e-06		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.77e-01	3.77e-01	3.77e-01	3.77e-01	3.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.77e-01	 3.77e-01	 3.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [=============================>>                                                                     ]
Ratio    :    94/  315; Percent :  29.84%; Used Time :      00:02:53; Left Time :      00:06:57

D:\CATKINAS\Examples/result_map/par1/data301.mat

Run the sample 302 now @ T/K: 1000 and P/bar: 2.51189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.405. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.9155407254e-03
Q_N      =   1.6238241152e-03
Q_NH     =   4.2432274370e-05
Q_NH2    =   2.6463721230e-06
Q_v      =   9.8841555651e-01
P_H2     =   1.8836932334e+00
P_N2     =   6.2789774447e-01
P_NH3    =   1.4772681419e-04
Elapsed time: 00:00:00.136. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8158867340322322e+04     1.8158867287019988e+04     5.3302333560316323e-05     9.9999999706466636e-01    (1):H2+2#<->2H#         1.850    0.848    2.520   9.87e+03   1.85e+08   5.34e-05 
2    :    3.4475077096991782e-02     3.4457309652471679e-02     1.7767444520105442e-05     9.9948462930278248e-01    (2):N2+2#<->2N#         2.891    1.065    2.520   5.62e-02   1.31e+04   4.30e-06 
3    :    2.1189285621889990e+01     2.1189250087000950e+01     3.5534889040210884e-05     9.9999832297843005e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.520   1.32e+06   5.05e+05   2.60e+00 
4    :    8.2820320256944066e-02     8.2784785367903860e-02     3.5534889040210884e-05     9.9957093997065016e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.520   1.97e+05   3.16e+04   6.22e+00 
5    :    5.4829295496454670e-05     1.9294406456243786e-05     3.5534889040210884e-05     3.5189958728343290e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.520   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.3302333560316323e-05	   -1.7767444520105442e-05	    3.5534889040210884e-05	
Eapp : 	                     2.520	                     2.520	                     2.520	

Elapsed time: 00:00:01.825. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.38e-09	4.38e-09	4.38e-09	4.38e-09	4.38e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.57e-04	2.57e-04	2.57e-04	2.57e-04	2.57e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.68e-06	1.68e-06	1.68e-06	1.68e-06	1.68e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.29e-04	4.29e-04	4.29e-04	4.29e-04	4.29e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.48e-01	6.48e-01	6.48e-01	6.48e-01	6.48e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.38e-09	 4.38e-09	 4.38e-09		(1):H2+2#<->2H#     
   2.57e-04	 2.57e-04	 2.57e-04		(2):N2+2#<->2N#     
   1.68e-06	 1.68e-06	 1.68e-06		(3):N#+H#<->NH#+#   
   4.29e-04	 4.29e-04	 4.29e-04		(4):NH#+H#<->NH2#+# 
   6.48e-01	 6.48e-01	 6.48e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.11e-03	-2.11e-03	-2.11e-03	-2.11e-03	-2.11e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.50e-05	-5.50e-05	-5.50e-05	-5.50e-05	-5.50e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.43e-06	-3.43e-06	-3.43e-06	-3.43e-06	-3.43e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.29e-02	-1.29e-02	-1.29e-02		Q_H  
  -2.11e-03	-2.11e-03	-2.11e-03		Q_N  
  -5.50e-05	-5.50e-05	-5.50e-05		Q_NH 
  -3.43e-06	-3.43e-06	-3.43e-06		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.76e-01	3.76e-01	3.76e-01	3.76e-01	3.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.76e-01	 3.76e-01	 3.76e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [===============================================================>>                                   ]
Ratio    :   199/  315; Percent :  63.17%; Used Time :      00:05:46; Left Time :      00:03:26

D:\CATKINAS\Examples/result_map/par1/data302.mat

Run the sample 303 now @ T/K: 1000 and P/bar: 3.98107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.445. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.2444986737e-02
Q_N      =   2.0377514287e-03
Q_NH     =   6.7033722047e-05
Q_NH2    =   5.2624070210e-06
Q_v      =   9.8544496571e-01
P_H2     =   2.9852495615e+00
P_N2     =   9.9508318716e-01
P_NH3    =   3.6947843944e-04
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.8605189398370469e+04     2.8605189265056397e+04     1.3331407118489076e-04     9.9999999533951445e-01    (1):H2+2#<->2H#         1.850    0.848    2.522   9.87e+03   1.85e+08   5.34e-05 
2    :    5.4307688436770599e-02     5.4263250413042301e-02     4.4438023728296926e-05     9.9918173604866212e-01    (2):N2+2#<->2N#         2.891    1.065    2.522   5.62e-02   1.31e+04   4.30e-06 
3    :    3.3373870015868214e+01     3.3373781139820757e+01     8.8876047456593852e-05     9.9999733695710402e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.522   1.32e+06   5.05e+05   2.60e+00 
4    :    1.6421467484559879e-01     1.6412579879814218e-01     8.8876047456593852e-05     9.9945878133278798e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.522   1.97e+05   3.16e+04   6.22e+00 
5    :    1.3684351582866810e-04     4.7967468372074249e-05     8.8876047456593852e-05     3.5052788640808424e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.522   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3331407118489076e-04	   -4.4438023728296926e-05	    8.8876047456593852e-05	
Eapp : 	                     2.522	                     2.522	                     2.522	

Elapsed time: 00:00:01.881. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.106. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.95e-09	6.95e-09	6.95e-09	6.95e-09	6.95e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.08e-04	4.08e-04	4.08e-04	4.08e-04	4.08e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.66e-06	2.66e-06	2.66e-06	2.66e-06	2.66e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.41e-04	5.41e-04	5.41e-04	5.41e-04	5.41e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.49e-01	6.49e-01	6.49e-01	6.49e-01	6.49e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.95e-09	 6.95e-09	 6.95e-09		(1):H2+2#<->2H#     
   4.08e-04	 4.08e-04	 4.08e-04		(2):N2+2#<->2N#     
   2.66e-06	 2.66e-06	 2.66e-06		(3):N#+H#<->NH#+#   
   5.41e-04	 5.41e-04	 5.41e-04		(4):NH#+H#<->NH2#+# 
   6.49e-01	 6.49e-01	 6.49e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.62e-02	-1.62e-02	-1.62e-02	-1.62e-02	-1.62e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.65e-03	-2.65e-03	-2.65e-03	-2.65e-03	-2.65e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.71e-05	-8.71e-05	-8.71e-05	-8.71e-05	-8.71e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.84e-06	-6.84e-06	-6.84e-06	-6.84e-06	-6.84e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.62e-02	-1.62e-02	-1.62e-02		Q_H  
  -2.65e-03	-2.65e-03	-2.65e-03		Q_N  
  -8.71e-05	-8.71e-05	-8.71e-05		Q_NH 
  -6.84e-06	-6.84e-06	-6.84e-06		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	-4.99e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.99e-01	-4.99e-01	-4.99e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.76e-01	3.76e-01	3.76e-01	3.76e-01	3.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.76e-01	 3.76e-01	 3.76e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [=========================================>>                                                         ]
Ratio    :   130/  315; Percent :  41.26%; Used Time :      00:03:54; Left Time :      00:05:40

D:\CATKINAS\Examples/result_map/par1/data303.mat

Run the sample 304 now @ T/K: 1000 and P/bar: 6.30957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.418. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.5607277447e-02
Q_N      =   2.5549315832e-03
Q_NH     =   1.0580288079e-04
Q_NH2    =   1.0454511403e-05
Q_v      =   9.8172153358e-01
P_H2     =   4.7307956181e+00
P_N2     =   1.5769318727e+00
P_NH3    =   9.2297696678e-04
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.4989405484688643e+04     4.4989405151662941e+04     3.3302570303926003e-04     9.9999999259768602e-01    (1):H2+2#<->2H#         1.850    0.848    2.524   9.87e+03   1.85e+08   5.34e-05 
2    :    8.5413544444393474e-02     8.5302535876713728e-02     1.1100856767975335e-04     9.9870033999406238e-01    (2):N2+2#<->2N#         2.891    1.065    2.524   5.62e-02   1.31e+04   4.30e-06 
3    :    5.2476800877982420e+01     5.2476578860847063e+01     2.2201713535950670e-04     9.9999576923265809e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.524   1.32e+06   5.05e+05   2.60e+00 
4    :    3.2504900122524993e-01     3.2482698408989041e-01     2.2201713535950670e-04     9.9931697333471992e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.524   1.97e+05   3.16e+04   6.22e+00 
5    :    3.4093865339078591e-04     1.1892151803127925e-04     2.2201713535950670e-04     3.4880620559901926e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.524   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3302570303926003e-04	   -1.1100856767975335e-04	    2.2201713535950670e-04	
Eapp : 	                     2.524	                     2.524	                     2.524	

Elapsed time: 00:00:01.830. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.127. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.10e-08	1.10e-08	1.10e-08	1.10e-08	1.10e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.48e-04	6.48e-04	6.48e-04	6.48e-04	6.48e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.22e-06	4.22e-06	4.22e-06	4.22e-06	4.22e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.82e-04	6.82e-04	6.82e-04	6.82e-04	6.82e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.50e-01	6.50e-01	6.50e-01	6.50e-01	6.50e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.10e-08	 1.10e-08	 1.10e-08		(1):H2+2#<->2H#     
   6.48e-04	 6.48e-04	 6.48e-04		(2):N2+2#<->2N#     
   4.22e-06	 4.22e-06	 4.22e-06		(3):N#+H#<->NH#+#   
   6.82e-04	 6.82e-04	 6.82e-04		(4):NH#+H#<->NH2#+# 
   6.50e-01	 6.50e-01	 6.50e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.123. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.03e-02	-2.03e-02	-2.03e-02	-2.03e-02	-2.03e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.33e-03	-3.33e-03	-3.33e-03	-3.33e-03	-3.33e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.38e-04	-1.38e-04	-1.38e-04	-1.38e-04	-1.38e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.36e-05	-1.36e-05	-1.36e-05	-1.36e-05	-1.36e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.03e-02	-2.03e-02	-2.03e-02		Q_H  
  -3.33e-03	-3.33e-03	-3.33e-03		Q_N  
  -1.38e-04	-1.38e-04	-1.38e-04		Q_NH 
  -1.36e-05	-1.36e-05	-1.36e-05		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.49e+00	-1.49e+00	-1.49e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.49	  -1.49	  -1.49		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.76e-01	3.76e-01	3.76e-01	3.76e-01	3.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.76e-01	 3.76e-01	 3.76e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [==============================================================================>>                    ]
Ratio    :   246/  315; Percent :  78.09%; Used Time :      00:07:01; Left Time :      00:02:00

D:\CATKINAS\Examples/result_map/par1/data304.mat

Run the sample 305 now @ T/K: 1000 and P/bar: 10 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.509. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9553445909e-02
Q_N      =   3.1996975436e-03
Q_NH     =   1.6679752544e-04
Q_NH2    =   2.0743468962e-05
Q_v      =   9.7705931555e-01
P_H2     =   7.4965470230e+00
P_N2     =   2.4988490077e+00
P_NH3    =   2.3019846878e-03
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.0615910491269955e+04     7.0615909660674937e+04     8.3059501658801075e-04     9.9999998823784875e-01    (1):H2+2#<->2H#         1.850    0.848    2.527   9.87e+03   1.85e+08   5.34e-05 
2    :    1.3406612388510297e-01     1.3378925887957363e-01     2.7686500552933692e-04     9.9793486230894080e-01    (2):N2+2#<->2N#         2.891    1.065    2.527   5.62e-02   1.31e+04   4.30e-06 
3    :    8.2336643338982185e+01     8.2336089608971122e+01     5.5373001105867383e-04     9.9999327480464828e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.527   1.32e+06   5.05e+05   2.60e+00 
4    :    6.4200306274690644e-01     6.4144933273584781e-01     5.5373001105867383e-04     9.9913749630930193e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.527   1.97e+05   3.16e+04   6.22e+00 
5    :    8.4752016508030505e-04     2.9379015402163127e-04     5.5373001105867383e-04     3.4664680101598971e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.527   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.3059501658801075e-04	   -2.7686500552933692e-04	    5.5373001105867383e-04	
Eapp : 	                     2.527	                     2.527	                     2.527	

Elapsed time: 00:00:02.049. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.107. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.75e-08	1.75e-08	1.75e-08	1.75e-08	1.75e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.094. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.03e-03	1.03e-03	1.03e-03	1.03e-03	1.03e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.71e-06	6.71e-06	6.71e-06	6.71e-06	6.71e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.61e-04	8.61e-04	8.61e-04	8.61e-04	8.61e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.095. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.52e-01	6.52e-01	6.52e-01	6.52e-01	6.52e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.75e-08	 1.75e-08	 1.75e-08		(1):H2+2#<->2H#     
   1.03e-03	 1.03e-03	 1.03e-03		(2):N2+2#<->2N#     
   6.71e-06	 6.71e-06	 6.71e-06		(3):N#+H#<->NH#+#   
   8.61e-04	 8.61e-04	 8.61e-04		(4):NH#+H#<->NH2#+# 
   6.52e-01	 6.52e-01	 6.52e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.092. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.56e-02	-2.56e-02	-2.56e-02	-2.56e-02	-2.56e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.18e-03	-4.18e-03	-4.18e-03	-4.18e-03	-4.18e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.18e-04	-2.18e-04	-2.18e-04	-2.18e-04	-2.18e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.71e-05	-2.71e-05	-2.71e-05	-2.71e-05	-2.71e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.56e-02	-2.56e-02	-2.56e-02		Q_H  
  -4.18e-03	-4.18e-03	-4.18e-03		Q_N  
  -2.18e-04	-2.18e-04	-2.18e-04		Q_NH 
  -2.71e-05	-2.71e-05	-2.71e-05		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.28	  -1.28	  -1.28		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.76e-01	3.76e-01	3.76e-01	3.76e-01	3.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.76e-01	 3.76e-01	 3.76e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [===============================================================================================>>   ]
Ratio    :   301/  315; Percent :  95.55%; Used Time :      00:08:34; Left Time :      00:00:24

D:\CATKINAS\Examples/result_map/par1/data305.mat

Run the sample 306 now @ T/K: 1000 and P/bar: 15.8489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.433. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.4466223692e-02
Q_N      =   4.0011737757e-03
Q_NH     =   2.6254835789e-04
Q_NH2    =   4.1090853608e-05
Q_v      =   9.7122896332e-01
P_H2     =   1.1878104928e+01
P_N2     =   3.9593683093e+00
P_NH3    =   5.7293438668e-03
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1055791549858461e+05     1.1055791343134044e+05     2.0672441868913238e-03     9.9999998130170797e-01    (1):H2+2#<->2H#         1.850    0.848    2.530   9.87e+03   1.85e+08   5.34e-05 
2    :    2.0989704859139924e-01     2.0920796719576881e-01     6.8908139563044130e-04     9.9671705057191229e-01    (2):N2+2#<->2N#         2.891    1.065    2.530   5.62e-02   1.31e+04   4.30e-06 
3    :    1.2882948821929628e+02     1.2882811005650501e+02     1.3781627912608826e-03     9.9998930242749307e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.530   1.32e+06   5.05e+05   2.60e+00 
4    :    1.2644464480755264e+00     1.2630682852842656e+00     1.3781627912608826e-03     9.9891006630343382e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.530   1.97e+05   3.16e+04   6.22e+00 
5    :    2.1006681722661206e-03     7.2250538100523791e-04     1.3781627912608826e-03     3.4394074730319102e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.530   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0672441868913238e-03	   -6.8908139563044130e-04	    1.3781627912608826e-03	
Eapp : 	                     2.530	                     2.530	                     2.530	

Elapsed time: 00:00:01.816. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.76e-08	2.76e-08	2.76e-08	2.76e-08	2.76e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.63e-03	1.63e-03	1.63e-03	1.63e-03	1.63e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e-05	1.07e-05	1.07e-05	1.07e-05	1.07e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.09e-03	1.09e-03	1.09e-03	1.09e-03	1.09e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.53e-01	6.53e-01	6.53e-01	6.53e-01	6.53e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.65	   0.65	   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.76e-08	 2.76e-08	 2.76e-08		(1):H2+2#<->2H#     
   1.63e-03	 1.63e-03	 1.63e-03		(2):N2+2#<->2N#     
   1.07e-05	 1.07e-05	 1.07e-05		(3):N#+H#<->NH#+#   
   1.09e-03	 1.09e-03	 1.09e-03		(4):NH#+H#<->NH2#+# 
   6.53e-01	 6.53e-01	 6.53e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.65	   0.65	   0.65		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.21e-02	-3.21e-02	-3.21e-02	-3.21e-02	-3.21e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.25e-03	-5.25e-03	-5.25e-03	-5.25e-03	-5.25e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.44e-04	-3.44e-04	-3.44e-04	-3.44e-04	-3.44e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.39e-05	-5.39e-05	-5.39e-05	-5.39e-05	-5.39e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.27	  -1.27	  -1.27	  -1.27	  -1.27		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.21e-02	-3.21e-02	-3.21e-02		Q_H  
  -5.25e-03	-5.25e-03	-5.25e-03		Q_N  
  -3.44e-04	-3.44e-04	-3.44e-04		Q_NH 
  -5.39e-05	-5.39e-05	-5.39e-05		Q_NH2
  -1.27e+00	-1.27e+00	-1.27e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.27	  -1.27	  -1.27		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.48e+00	-1.48e+00	-1.48e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.48	  -1.48	  -1.48		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.76e-01	3.76e-01	3.76e-01	3.76e-01	3.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.76e-01	 3.76e-01	 3.76e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [==========================================================>>                                        ]
Ratio    :   183/  315; Percent :  58.09%; Used Time :      00:05:20; Left Time :      00:03:55

D:\CATKINAS\Examples/result_map/par1/data306.mat

Run the sample 307 now @ T/K: 1000 and P/bar: 25.1189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:02.307. Damped up, return with the residue |dy/dt| ~= 10^-0075, |dlog(y)/dt| ~= 10^01122. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:02.640
Elapsed time: 00:00:00.253. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.0564010814e-02
Q_N      =   4.9935353768e-03
Q_NH     =   4.1241867916e-04
Q_NH2    =   8.1219392814e-05
Q_v      =   9.6394881574e-01
P_H2     =   1.8817818239e+01
P_N2     =   6.2726060796e+00
P_NH3    =   1.4219998324e-02
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.7253477889817388e+05     1.7253477376735792e+05     5.1308159459963780e-03     9.9999997026213505e-01    (1):H2+2#<->2H#         1.850    0.848    2.534   9.87e+03   1.85e+08   5.34e-05 
2    :    3.2756171918382410e-01     3.2585144720182529e-01     1.7102719819987926e-03     9.9477877944266435e-01    (2):N2+2#<->2N#         2.891    1.065    2.534   5.62e-02   1.31e+04   4.30e-06 
3    :    2.0085349879025762e+02     2.0085007824629361e+02     3.4205439639975852e-03     9.9998296995579061e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.534   1.32e+06   5.05e+05   2.60e+00 
4    :    2.4812633686666303e+00     2.4778428247026327e+00     3.4205439639975852e-03     9.9862145066614361e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.534   1.97e+05   3.16e+04   6.22e+00 
5    :    5.1869902676321480e-03     1.7664463036345627e-03     3.4205439639975852e-03     3.4055323270173443e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.534   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.1308159459963780e-03	   -1.7102719819987926e-03	    3.4205439639975852e-03	
Eapp : 	                     2.534	                     2.534	                     2.534	

Elapsed time: 00:00:04.308. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.131. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.38e-08	4.38e-08	4.38e-08	4.38e-08	4.38e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.59e-03	2.59e-03	2.59e-03	2.59e-03	2.59e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.69e-05	1.69e-05	1.69e-05	1.69e-05	1.69e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.37e-03	1.37e-03	1.37e-03	1.37e-03	1.37e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.55e-01	6.55e-01	6.55e-01	6.55e-01	6.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.38e-08	 4.38e-08	 4.38e-08		(1):H2+2#<->2H#     
   2.59e-03	 2.59e-03	 2.59e-03		(2):N2+2#<->2N#     
   1.69e-05	 1.69e-05	 1.69e-05		(3):N#+H#<->NH#+#   
   1.37e-03	 1.37e-03	 1.37e-03		(4):NH#+H#<->NH2#+# 
   6.55e-01	 6.55e-01	 6.55e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.112. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.03e-02	-4.03e-02	-4.03e-02	-4.03e-02	-4.03e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.58e-03	-6.58e-03	-6.58e-03	-6.58e-03	-6.58e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.44e-04	-5.44e-04	-5.44e-04	-5.44e-04	-5.44e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.07e-04	-1.07e-04	-1.07e-04	-1.07e-04	-1.07e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.27	  -1.27	  -1.27	  -1.27	  -1.27		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.03e-02	-4.03e-02	-4.03e-02		Q_H  
  -6.58e-03	-6.58e-03	-6.58e-03		Q_N  
  -5.44e-04	-5.44e-04	-5.44e-04		Q_NH 
  -1.07e-04	-1.07e-04	-1.07e-04		Q_NH2
  -1.27e+00	-1.27e+00	-1.27e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.27	  -1.27	  -1.27		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e+00	-1.47e+00	-1.47e+00		P_H2 
  -4.97e-01	-4.97e-01	-4.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.47	  -1.47	  -1.47		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.76e-01	3.76e-01	3.76e-01	3.76e-01	3.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.76e-01	 3.76e-01	 3.76e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [=====================================>>                                                             ]
Ratio    :   118/  315; Percent :  37.46%; Used Time :      00:03:32; Left Time :      00:06:01

D:\CATKINAS\Examples/result_map/par1/data307.mat

Run the sample 308 now @ T/K: 1000 and P/bar: 39.8107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.428. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.8103496482e-02
Q_N      =   6.2156709284e-03
Q_NH     =   6.4606452097e-04
Q_NH2    =   1.6006625609e-04
Q_v      =   9.5487470181e-01
P_H2     =   2.9805294694e+01
P_N2     =   9.9350982314e+00
P_NH3    =   3.5162064663e-02
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.6815483320574055e+05     2.6815482051867282e+05     1.2687067745080194e-02     9.9999995268752906e-01    (1):H2+2#<->2H#         1.850    0.848    2.538   9.87e+03   1.85e+08   5.34e-05 
2    :    5.0909885376885977e-01     5.0486983118716633e-01     4.2290225816933981e-03     9.9169312099136364e-01    (2):N2+2#<->2N#         2.891    1.065    2.538   5.62e-02   1.31e+04   4.30e-06 
3    :    3.1168346920123946e+02     3.1167501115607610e+02     8.4580451633867963e-03     9.9997286335016400e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.538   1.32e+06   5.05e+05   2.60e+00 
4    :    4.8457936228300404e+00     4.8373355776666536e+00     8.4580451633867963e-03     9.9825455935152951e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.538   1.97e+05   3.16e+04   6.22e+00 
5    :    1.2744123357795728e-02     4.2860781944089330e-03     8.4580451633867963e-03     3.3631800902076869e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.538   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2687067745080194e-02	   -4.2290225816933981e-03	    8.4580451633867963e-03	
Eapp : 	                     2.538	                     2.538	                     2.538	

Elapsed time: 00:00:01.878. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.92e-08	6.92e-08	6.92e-08	6.92e-08	6.92e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.12e-03	4.12e-03	4.12e-03	4.12e-03	4.12e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.111. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.69e-05	2.69e-05	2.69e-05	2.69e-05	2.69e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.73e-03	1.73e-03	1.73e-03	1.73e-03	1.73e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.105. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.57e-01	6.57e-01	6.57e-01	6.57e-01	6.57e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.00	   0.00	   0.00	   0.00	   0.00		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.92e-08	 6.92e-08	 6.92e-08		(1):H2+2#<->2H#     
   4.12e-03	 4.12e-03	 4.12e-03		(2):N2+2#<->2N#     
   2.69e-05	 2.69e-05	 2.69e-05		(3):N#+H#<->NH#+#   
   1.73e-03	 1.73e-03	 1.73e-03		(4):NH#+H#<->NH2#+# 
   6.57e-01	 6.57e-01	 6.57e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.06e-02	-5.06e-02	-5.06e-02	-5.06e-02	-5.06e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.25e-03	-8.25e-03	-8.25e-03	-8.25e-03	-8.25e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.57e-04	-8.57e-04	-8.57e-04	-8.57e-04	-8.57e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.12e-04	-2.12e-04	-2.12e-04	-2.12e-04	-2.12e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.27	  -1.27	  -1.27	  -1.27	  -1.27		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.06e-02	-5.06e-02	-5.06e-02		Q_H  
  -8.25e-03	-8.25e-03	-8.25e-03		Q_N  
  -8.57e-04	-8.57e-04	-8.57e-04		Q_NH 
  -2.12e-04	-2.12e-04	-2.12e-04		Q_NH2
  -1.27e+00	-1.27e+00	-1.27e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.27	  -1.27	  -1.27		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	-4.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.46	  -1.46	  -1.46	  -1.46	  -1.46		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.46e+00	-1.46e+00	-1.46e+00		P_H2 
  -4.97e-01	-4.97e-01	-4.97e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.46	  -1.46	  -1.46		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.77e-01	3.77e-01	3.77e-01	3.77e-01	3.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.77e-01	 3.77e-01	 3.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [===========================================================================================>>       ]
Ratio    :   287/  315; Percent :  91.11%; Used Time :      00:08:07; Left Time :      00:00:48

D:\CATKINAS\Examples/result_map/par1/data308.mat

Run the sample 309 now @ T/K: 1000 and P/bar: 63.0957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.360. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.7379311616e-02
Q_N      =   7.7096357996e-03
Q_NH     =   1.0083292882e-03
Q_NH2    =   3.1420317819e-04
Q_v      =   9.4358852012e-01
P_H2     =   4.7192039200e+01
P_N2     =   1.5730679733e+01
P_NH3    =   8.6507757006e-02
Elapsed time: 00:00:00.113. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.1460398785545042e+05     4.1460395664198830e+05     3.1213462125520092e-02     9.9999992471499788e-01    (1):H2+2#<->2H#         1.850    0.848    2.542   9.87e+03   1.85e+08   5.34e-05 
2    :    7.8713634381246533e-01     7.7673185643729192e-01     1.0404487375173363e-02     9.8678184858701912e-01    (2):N2+2#<->2N#         2.891    1.065    2.542   5.62e-02   1.31e+04   4.30e-06 
3    :    4.8071041855817521e+02     4.8068960958342484e+02     2.0808974750346727e-02     9.9995671203712877e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.542   1.32e+06   5.05e+05   2.60e+00 
4    :    9.4040584726737428e+00     9.3832494979233960e+00     2.0808974750346727e-02     9.9778723464865582e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.542   1.97e+05   3.16e+04   6.22e+00 
5    :    3.1106035989739999e-02     1.0297061239393272e-02     2.0808974750346727e-02     3.3103096912733110e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.542   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1213462125520092e-02	   -1.0404487375173363e-02	    2.0808974750346727e-02	
Eapp : 	                     2.542	                     2.542	                     2.542	

Elapsed time: 00:00:01.711. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.09e-07	1.09e-07	1.09e-07	1.09e-07	1.09e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.54e-03	6.54e-03	6.54e-03	6.54e-03	6.54e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.27e-05	4.27e-05	4.27e-05	4.27e-05	4.27e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.075. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.19e-03	2.19e-03	2.19e-03	2.19e-03	2.19e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.60e-01	6.60e-01	6.60e-01	6.60e-01	6.60e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.09e-07	 1.09e-07	 1.09e-07		(1):H2+2#<->2H#     
   6.54e-03	 6.54e-03	 6.54e-03		(2):N2+2#<->2N#     
   4.27e-05	 4.27e-05	 4.27e-05		(3):N#+H#<->NH#+#   
   2.19e-03	 2.19e-03	 2.19e-03		(4):NH#+H#<->NH2#+# 
   6.60e-01	 6.60e-01	 6.60e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.33e-02	-6.33e-02	-6.33e-02	-6.33e-02	-6.33e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.03e-02	-1.03e-02	-1.03e-02	-1.03e-02	-1.03e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e-03	-1.35e-03	-1.35e-03	-1.35e-03	-1.35e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.20e-04	-4.20e-04	-4.20e-04	-4.20e-04	-4.20e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.33e-02	-6.33e-02	-6.33e-02		Q_H  
  -1.03e-02	-1.03e-02	-1.03e-02		Q_N  
  -1.35e-03	-1.35e-03	-1.35e-03		Q_NH 
  -4.20e-04	-4.20e-04	-4.20e-04		Q_NH2
  -1.26e+00	-1.26e+00	-1.26e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.26	  -1.26	  -1.26		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.45	  -1.45	  -1.45	  -1.45	  -1.45		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.45e+00	-1.45e+00	-1.45e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.45	  -1.45	  -1.45		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.78e-01	3.78e-01	3.78e-01	3.78e-01	3.78e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.78e-01	 3.78e-01	 3.78e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [====================>>                                                                              ]
Ratio    :    63/  315; Percent :  20.00%; Used Time :      00:02:04; Left Time :      00:08:27

D:\CATKINAS\Examples/result_map/par1/data309.mat

Run the sample 310 now @ T/K: 1000 and P/bar: 100 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.344. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.8718098999e-02
Q_N      =   9.5168194660e-03
Q_NH     =   1.5657610301e-03
Q_NH2    =   6.1340918646e-04
Q_v      =   9.2958591132e-01
P_H2     =   7.4682951832e+01
P_N2     =   2.4894317277e+01
P_NH3    =   2.1136544523e-01
Elapsed time: 00:00:00.122. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.3679548433375207e+05     6.3679540806952387e+05     7.6264228175412188e-02     9.9999988023748587e-01    (1):H2+2#<->2H#         1.850    0.848    2.545   9.87e+03   1.85e+08   5.34e-05 
2    :    1.2089726196013195e+00     1.1835512102095154e+00     2.5421409391804064e-02     9.7897271701638100e-01    (2):N2+2#<->2N#         2.891    1.065    2.545   5.62e-02   1.31e+04   4.30e-06 
3    :    7.3540189285841279e+02     7.3535105003962917e+02     5.0842818783608128e-02     9.9993086390002883e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.545   1.32e+06   5.05e+05   2.60e+00 
4    :    1.8097628082967194e+01     1.8046785264183587e+01     5.0842818783608128e-02     9.9719063633363869e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.545   1.97e+05   3.16e+04   6.22e+00 
5    :    7.5260588951307578e-02     2.4417770167699443e-02     5.0842818783608128e-02     3.2444298547141798e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.545   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.6264228175412188e-02	   -2.5421409391804064e-02	    5.0842818783608128e-02	
Eapp : 	                     2.545	                     2.545	                     2.545	

Elapsed time: 00:00:01.840. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.71e-07	1.71e-07	1.71e-07	1.71e-07	1.71e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.04e-02	1.04e-02	1.04e-02	1.04e-02	1.04e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.77e-05	6.77e-05	6.77e-05	6.77e-05	6.77e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.75e-03	2.75e-03	2.75e-03	2.75e-03	2.75e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.121. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.61e-01	6.61e-01	6.61e-01	6.61e-01	6.61e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.01	   0.01	   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.71e-07	 1.71e-07	 1.71e-07		(1):H2+2#<->2H#     
   1.04e-02	 1.04e-02	 1.04e-02		(2):N2+2#<->2N#     
   6.77e-05	 6.77e-05	 6.77e-05		(3):N#+H#<->NH#+#   
   2.75e-03	 2.75e-03	 2.75e-03		(4):NH#+H#<->NH2#+# 
   6.61e-01	 6.61e-01	 6.61e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(2):N2+2#<->2N#     
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.92e-02	-7.92e-02	-7.92e-02	-7.92e-02	-7.92e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.28e-02	-1.28e-02	-1.28e-02	-1.28e-02	-1.28e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.11e-03	-2.11e-03	-2.11e-03	-2.11e-03	-2.11e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.27e-04	-8.27e-04	-8.27e-04	-8.27e-04	-8.27e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.92e-02	-7.92e-02	-7.92e-02		Q_H  
  -1.28e-02	-1.28e-02	-1.28e-02		Q_N  
  -2.11e-03	-2.11e-03	-2.11e-03		Q_NH 
  -8.27e-04	-8.27e-04	-8.27e-04		Q_NH2
  -1.25e+00	-1.25e+00	-1.25e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -0.01	  -0.01	  -0.01		Q_N
  -1.25	  -1.25	  -1.25		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e+00	-1.44e+00	-1.44e+00		P_H2 
  -4.95e-01	-4.95e-01	-4.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.44	  -1.44	  -1.44		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.79e-01	3.79e-01	3.79e-01	3.79e-01	3.79e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.79e-01	 3.79e-01	 3.79e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [=================================================================>>                                 ]
Ratio    :   206/  315; Percent :  65.39%; Used Time :      00:05:57; Left Time :      00:03:13

D:\CATKINAS\Examples/result_map/par1/data310.mat

Run the sample 311 now @ T/K: 1000 and P/bar: 158.489 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.135. Damped up, return with the residue |dy/dt| ~= 10^00006, |dlog(y)/dt| ~= 10^99999. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.557
Elapsed time: 00:00:00.244. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.2463058045e-02
Q_N      =   1.1670016617e-02
Q_NH     =   2.4143530214e-03
Q_NH2    =   1.1885201326e-03
Q_v      =   9.1226405218e-01
P_H2     =   1.1809969887e+02
P_N2     =   3.9366566290e+01
P_NH3    =   5.1152704471e-01
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.6981600689384795e+05     9.6981582232623710e+05     1.8456761091428514e-01     9.9999980968801339e-01    (1):H2+2#<->2H#         1.850    0.848    2.547   9.87e+03   1.85e+08   5.34e-05 
2    :    1.8412206544028122e+00     1.7796981174313840e+00     6.1522536971428385e-02     9.6658600541748607e-01    (2):N2+2#<->2N#         2.891    1.065    2.547   5.62e-02   1.31e+04   4.30e-06 
3    :    1.1128818462007814e+03     1.1127588011268385e+03     1.2304507394285677e-01     9.9988943563563115e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.547   1.32e+06   5.05e+05   2.60e+00 
4    :    3.4438293443498317e+01     3.4315248369555462e+01     1.2304507394285677e-01     9.9642708561779547e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.547   1.97e+05   3.16e+04   6.22e+00 
5    :    1.7995691966082794e-01     5.6911845717971171e-02     1.2304507394285677e-01     3.1625261104288305e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.547   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8456761091428514e-01	   -6.1522536971428385e-02	    1.2304507394285677e-01	
Eapp : 	                     2.547	                     2.547	                     2.547	

Elapsed time: 00:00:02.284. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.130. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.67e-07	2.67e-07	2.67e-07	2.67e-07	2.67e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.64e-02	1.64e-02	1.64e-02	1.64e-02	1.64e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e-04	1.07e-04	1.07e-04	1.07e-04	1.07e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.46e-03	3.46e-03	3.46e-03	3.46e-03	3.46e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.62e-01	6.62e-01	6.62e-01	6.62e-01	6.62e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.02	   0.02	   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.67e-07	 2.67e-07	 2.67e-07		(1):H2+2#<->2H#     
   1.64e-02	 1.64e-02	 1.64e-02		(2):N2+2#<->2N#     
   1.07e-04	 1.07e-04	 1.07e-04		(3):N#+H#<->NH#+#   
   3.46e-03	 3.46e-03	 3.46e-03		(4):NH#+H#<->NH2#+# 
   6.62e-01	 6.62e-01	 6.62e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(2):N2+2#<->2N#     
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.88e-02	-9.88e-02	-9.88e-02	-9.88e-02	-9.88e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.59e-02	-1.59e-02	-1.59e-02	-1.59e-02	-1.59e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.29e-03	-3.29e-03	-3.29e-03	-3.29e-03	-3.29e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.62e-03	-1.62e-03	-1.62e-03	-1.62e-03	-1.62e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.88e-02	-9.88e-02	-9.88e-02		Q_H  
  -1.59e-02	-1.59e-02	-1.59e-02		Q_N  
  -3.29e-03	-3.29e-03	-3.29e-03		Q_NH 
  -1.62e-03	-1.62e-03	-1.62e-03		Q_NH2
  -1.24e+00	-1.24e+00	-1.24e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.24	  -1.24	  -1.24		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.41	  -1.41	  -1.41	  -1.41	  -1.41		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.41e+00	-1.41e+00	-1.41e+00		P_H2 
  -4.95e-01	-4.95e-01	-4.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.41	  -1.41	  -1.41		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.82e-01	3.82e-01	3.82e-01	3.82e-01	3.82e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.38	   0.38	   0.38	   0.38	   0.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.82e-01	 3.82e-01	 3.82e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.38	   0.38	   0.38		E1

    
Progress : [====================================================================================>>              ]
Ratio    :   267/  315; Percent :  84.76%; Used Time :      00:07:35; Left Time :      00:01:23

D:\CATKINAS\Examples/result_map/par1/data311.mat

Run the sample 312 now @ T/K: 1000 and P/bar: 251.189 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.211. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.8943647155e-02
Q_N      =   1.4178560767e-02
Q_NH     =   3.6865174089e-03
Q_NH2    =   2.2786545267e-03
Q_v      =   8.9091262014e-01
P_H2     =   1.8655903736e+02
P_N2     =   6.2186345786e+01
P_NH3    =   1.2216300023e+00
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4611202105418779e+06     1.4611197697571076e+06     4.4078477038204383e-01     9.9999969832408919e-01    (1):H2+2#<->2H#         1.850    0.848    2.546   9.87e+03   1.85e+08   5.34e-05 
2    :    2.7739743323390562e+00     2.6270460755450413e+00     1.4692825679401461e-01     9.4703330341556458e-01    (2):N2+2#<->2N#         2.891    1.065    2.546   5.62e-02   1.31e+04   4.30e-06 
3    :    1.6596175105383033e+03     1.6593236540247153e+03     2.9385651358802922e-01     9.9982293720587900e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.546   1.32e+06   5.05e+05   2.60e+00 
4    :    6.4543931451969669e+01     6.4250074938381644e+01     2.9385651358802922e-01     9.9544718601768623e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.546   1.97e+05   3.16e+04   6.22e+00 
5    :    4.2348571897796955e-01     1.2962920538994036e-01     2.9385651358802922e-01     3.0610053558071432e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.546   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.4078477038204383e-01	   -1.4692825679401461e-01	    2.9385651358802922e-01	
Eapp : 	                     2.546	                     2.546	                     2.546	

Elapsed time: 00:00:00.938. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.12e-07	4.12e-07	4.12e-07	4.12e-07	4.12e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.60e-02	2.60e-02	2.60e-02	2.60e-02	2.60e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.68e-04	1.68e-04	1.68e-04	1.68e-04	1.68e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.34e-03	4.34e-03	4.34e-03	4.34e-03	4.34e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.60e-01	6.60e-01	6.60e-01	6.60e-01	6.60e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.03	   0.03	   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.12e-07	 4.12e-07	 4.12e-07		(1):H2+2#<->2H#     
   2.60e-02	 2.60e-02	 2.60e-02		(2):N2+2#<->2N#     
   1.68e-04	 1.68e-04	 1.68e-04		(3):N#+H#<->NH#+#   
   4.34e-03	 4.34e-03	 4.34e-03		(4):NH#+H#<->NH2#+# 
   6.60e-01	 6.60e-01	 6.60e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(2):N2+2#<->2N#     
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.23e-01	-1.23e-01	-1.23e-01	-1.23e-01	-1.23e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.96e-02	-1.96e-02	-1.96e-02	-1.96e-02	-1.96e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.09e-03	-5.09e-03	-5.09e-03	-5.09e-03	-5.09e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.15e-03	-3.15e-03	-3.15e-03	-3.15e-03	-3.15e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.042. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.23	  -1.23	  -1.23	  -1.23	  -1.23		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.23e-01	-1.23e-01	-1.23e-01		Q_H  
  -1.96e-02	-1.96e-02	-1.96e-02		Q_N  
  -5.09e-03	-5.09e-03	-5.09e-03		Q_NH 
  -3.15e-03	-3.15e-03	-3.15e-03		Q_NH2
  -1.23e+00	-1.23e+00	-1.23e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.23	  -1.23	  -1.23		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e+00	-1.38e+00	-1.38e+00		P_H2 
  -4.95e-01	-4.95e-01	-4.95e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.38	  -1.38	  -1.38		P_H2
  -0.49	  -0.49	  -0.49		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.87e-01	3.87e-01	3.87e-01	3.87e-01	3.87e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.39	   0.39	   0.39	   0.39	   0.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.87e-01	 3.87e-01	 3.87e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.39	   0.39	   0.39		E1

    
Progress : [====================================================================================================]
Ratio    :   315/  315; Percent : 100.00%; Used Time :      00:09:07; Left Time :      00:00:00

D:\CATKINAS\Examples/result_map/par1/data312.mat

Run the sample 313 now @ T/K: 1000 and P/bar: 398.107 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.400. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0842488671e-01
Q_N      =   1.7002611592e-02
Q_NH     =   5.5517363308e-03
Q_NH2    =   4.3044327823e-03
Q_v      =   8.6471633258e-01
P_H2     =   2.9428447555e+02
P_N2     =   9.8094825183e+01
P_NH3    =   2.8639349100e+00
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1712713914119224e+06     2.1712703580557597e+06     1.0333561629232124e+00     9.9999952407784354e-01    (1):H2+2#<->2H#         1.850    0.848    2.541   9.87e+03   1.85e+08   5.34e-05 
2    :    4.1222146301604052e+00     3.7777625758526683e+00     3.4445205430773745e-01     9.1644004856332917e-01    (2):N2+2#<->2N#         2.891    1.065    2.541   5.62e-02   1.31e+04   4.30e-06 
3    :    2.4260823407545427e+03     2.4253934366459271e+03     6.8890410861547491e-01     9.9971604256910707e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.541   1.32e+06   5.05e+05   2.60e+00 
4    :    1.1849008235417075e+02     1.1780117824555528e+02     6.8890410861547491e-01     9.9418597662413366e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.541   1.97e+05   3.16e+04   6.22e+00 
5    :    9.7519228624024801e-01     2.8628817762477310e-01     6.8890410861547491e-01     2.9357100303625988e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.541   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0333561629232124e+00	   -3.4445205430773745e-01	    6.8890410861547491e-01	
Eapp : 	                     2.541	                     2.541	                     2.541	

Elapsed time: 00:00:01.742. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.24e-07	6.24e-07	6.24e-07	6.24e-07	6.24e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.08e-02	4.08e-02	4.08e-02	4.08e-02	4.08e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.61e-04	2.61e-04	2.61e-04	2.61e-04	2.61e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.39e-03	5.39e-03	5.39e-03	5.39e-03	5.39e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.55e-01	6.55e-01	6.55e-01	6.55e-01	6.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.04	   0.04	   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.66	   0.66	   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.24e-07	 6.24e-07	 6.24e-07		(1):H2+2#<->2H#     
   4.08e-02	 4.08e-02	 4.08e-02		(2):N2+2#<->2N#     
   2.61e-04	 2.61e-04	 2.61e-04		(3):N#+H#<->NH#+#   
   5.39e-03	 5.39e-03	 5.39e-03		(4):NH#+H#<->NH2#+# 
   6.55e-01	 6.55e-01	 6.55e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(2):N2+2#<->2N#     
   0.66	   0.66	   0.66		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.52e-01	-1.52e-01	-1.52e-01	-1.52e-01	-1.52e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.39e-02	-2.39e-02	-2.39e-02	-2.39e-02	-2.39e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.79e-03	-7.79e-03	-7.79e-03	-7.79e-03	-7.79e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.085. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.04e-03	-6.04e-03	-6.04e-03	-6.04e-03	-6.04e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.090. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.52e-01	-1.52e-01	-1.52e-01		Q_H  
  -2.39e-02	-2.39e-02	-2.39e-02		Q_N  
  -7.79e-03	-7.79e-03	-7.79e-03		Q_NH 
  -6.04e-03	-6.04e-03	-6.04e-03		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_H
  -0.02	  -0.02	  -0.02		Q_N
  -1.21	  -1.21	  -1.21		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.33e+00	-1.33e+00	-1.33e+00	-1.33e+00	-1.33e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	-4.96e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.33	  -1.33	  -1.33	  -1.33	  -1.33		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.33e+00	-1.33e+00	-1.33e+00		P_H2 
  -4.96e-01	-4.96e-01	-4.96e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.33	  -1.33	  -1.33		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.95e-01	3.95e-01	3.95e-01	3.95e-01	3.95e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.39	   0.39	   0.39	   0.39	   0.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.95e-01	 3.95e-01	 3.95e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.39	   0.39	   0.39		E1

    
Progress : [==============================================================>>                                    ]
Ratio    :   196/  315; Percent :  62.22%; Used Time :      00:05:37; Left Time :      00:03:28

D:\CATKINAS\Examples/result_map/par1/data313.mat

Run the sample 314 now @ T/K: 1000 and P/bar: 630.957 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.380. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3103490136e-01
Q_N      =   2.0012733151e-02
Q_NH     =   8.1986239242e-03
Q_NH2    =   7.9636535657e-03
Q_v      =   8.3279008800e-01
P_H2     =   4.6340393352e+02
P_N2     =   1.5446797784e+02
P_NH3    =   6.5427165605e+00
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.1712482817629701e+06     3.1712459210401559e+06     2.3607228140829406e+00     9.9999925558562297e-01    (1):H2+2#<->2H#         1.850    0.848    2.530   9.87e+03   1.85e+08   5.34e-05 
2    :    6.0206964982178510e+00     5.2337888935235375e+00     7.8690760469431342e-01     8.6929957274424297e-01    (2):N2+2#<->2N#         2.891    1.065    2.530   5.62e-02   1.31e+04   4.30e-06 
3    :    3.4510743542000182e+03     3.4495005389906296e+03     1.5738152093886268e+00     9.9954396369134346e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.530   1.32e+06   5.05e+05   2.60e+00 
4    :    2.1147164518741312e+02     2.0989782997802450e+02     1.5738152093886268e+00     9.9255779559480017e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.530   1.97e+05   3.16e+04   6.22e+00 
5    :    2.1804427851043111e+00     6.0662757571568404e-01     1.5738152093886268e+00     2.7821302162104811e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.530   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.3607228140829406e+00	   -7.8690760469431342e-01	    1.5738152093886268e+00	
Eapp : 	                     2.530	                     2.530	                     2.530	

Elapsed time: 00:00:01.691. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.19e-07	9.19e-07	9.19e-07	9.19e-07	9.19e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.38e-02	6.38e-02	6.38e-02	6.38e-02	6.38e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.00e-04	4.00e-04	4.00e-04	4.00e-04	4.00e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.61e-03	6.61e-03	6.61e-03	6.61e-03	6.61e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.44e-01	6.44e-01	6.44e-01	6.44e-01	6.44e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.06	   0.06	   0.06	   0.06	   0.06		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.64	   0.64	   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.19e-07	 9.19e-07	 9.19e-07		(1):H2+2#<->2H#     
   6.38e-02	 6.38e-02	 6.38e-02		(2):N2+2#<->2N#     
   4.00e-04	 4.00e-04	 4.00e-04		(3):N#+H#<->NH#+#   
   6.61e-03	 6.61e-03	 6.61e-03		(4):NH#+H#<->NH2#+# 
   6.44e-01	 6.44e-01	 6.44e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		(2):N2+2#<->2N#     
   0.64	   0.64	   0.64		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.87e-01	-1.87e-01	-1.87e-01	-1.87e-01	-1.87e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.86e-02	-2.86e-02	-2.86e-02	-2.86e-02	-2.86e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.17e-02	-1.17e-02	-1.17e-02	-1.17e-02	-1.17e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.14e-02	-1.14e-02	-1.14e-02	-1.14e-02	-1.14e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.87e-01	-1.87e-01	-1.87e-01		Q_H  
  -2.86e-02	-2.86e-02	-2.86e-02		Q_N  
  -1.17e-02	-1.17e-02	-1.17e-02		Q_NH 
  -1.14e-02	-1.14e-02	-1.14e-02		Q_NH2
  -1.19e+00	-1.19e+00	-1.19e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.01	  -0.01	  -0.01		Q_NH2
  -1.19	  -1.19	  -1.19		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.26e+00	-1.26e+00	-1.26e+00		P_H2 
  -4.98e-01	-4.98e-01	-4.98e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.26	  -1.26	  -1.26		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.08e-01	4.08e-01	4.08e-01	4.08e-01	4.08e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.41	   0.41	   0.41	   0.41	   0.41		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.08e-01	 4.08e-01	 4.08e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.41	   0.41	   0.41		E1

    
Progress : [=============================================================================>>                     ]
Ratio    :   244/  315; Percent :  77.46%; Used Time :      00:06:55; Left Time :      00:02:03

D:\CATKINAS\Examples/result_map/par1/data314.mat

Run the sample 315 now @ T/K: 1000 and P/bar: 1000 ...

Thermodynamic summary:
    (eV)       H2       N2      NH3 
     dGc  -1.7227  -2.3648  -2.5547 
       G  -1.5084  -2.1424  -2.6921 
       H   0.2143   0.2224  -0.1374 
      H0   0.0000  -0.0008  -0.4757 
     CpT   0.2147   0.2304   0.3352 
     TdS   1.7227   2.3648   2.5547 
     ZPE   0.2728   0.1462   0.8944 
      Ef  -0.2728  -0.1462  -1.2982 

Total rection(s): 
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
type:     dGc       dG       dH      dH0    d(CpT)   d(TdS)     dZPE     dEf 
(eV):    2.424    1.283   -1.140   -0.951   -0.204   -2.424    0.824   -1.632

Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.850    1.002    0.848    9.87e+03   1.85e+08   5.34e-05    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.891    1.826    1.065    5.62e-02   1.31e+04   4.30e-06    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    1.32e+06   5.05e+05   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.97e+05   3.16e+04   6.22e+00    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    2.816   -0.832    2.09e+03   1.34e-01   1.56e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   1.464 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.461. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.5668504625e-01
Q_N      =   2.2935327277e-02
Q_NH     =   1.1776454151e-02
Q_NH2    =   1.4310608082e-02
Q_v      =   7.9429256424e-01
P_H2     =   7.2836844074e+02
P_N2     =   2.4278948025e+02
P_NH3    =   1.4421039505e+01
Elapsed time: 00:00:00.084. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.5343135448728818e+06     4.5343083415178759e+06     5.2033550052585120e+00     9.9999885244922881e-01    (1):H2+2#<->2H#         1.850    0.848    2.512   9.87e+03   1.85e+08   5.34e-05 
2    :    8.6085109886953983e+00     6.8740593202758946e+00     1.7344516684195039e+00     7.9851896911124742e-01    (2):N2+2#<->2N#         2.891    1.065    2.512   5.62e-02   1.31e+04   4.30e-06 
3    :    4.7292624688065043e+03     4.7257935654696648e+03     3.4689033368390079e+00     9.9926650225913249e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.512   1.32e+06   5.05e+05   2.60e+00 
4    :    3.6321710120884603e+02     3.5974819787200698e+02     3.4689033368390079e+00     9.9044950437274581e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.512   1.97e+05   3.16e+04   6.22e+00 
5    :    4.6852307849153112e+00     1.2163274480763036e+00     3.4689033368390079e+00     2.5960886537167444e-01    (5):NH2#+H#<->NH3+2#    1.984   -0.832    2.512   2.09e+03   1.34e-01   1.56e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.2033550052585120e+00	   -1.7344516684195039e+00	    3.4689033368390079e+00	
Eapp : 	                     2.512	                     2.512	                     2.512	

Elapsed time: 00:00:01.816. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.078. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.30e-06	1.30e-06	1.30e-06	1.30e-06	1.30e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.076. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.86e-02	9.86e-02	9.86e-02	9.86e-02	9.86e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.98e-04	5.98e-04	5.98e-04	5.98e-04	5.98e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.94e-03	7.94e-03	7.94e-03	7.94e-03	7.94e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.25e-01	6.25e-01	6.25e-01	6.25e-01	6.25e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.10	   0.10	   0.10	   0.10	   0.10		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.01	   0.01	   0.01	   0.01	   0.01		(4):NH#+H#<->NH2#+# 
   0.63	   0.63	   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.30e-06	 1.30e-06	 1.30e-06		(1):H2+2#<->2H#     
   9.86e-02	 9.86e-02	 9.86e-02		(2):N2+2#<->2N#     
   5.98e-04	 5.98e-04	 5.98e-04		(3):N#+H#<->NH#+#   
   7.94e-03	 7.94e-03	 7.94e-03		(4):NH#+H#<->NH2#+# 
   6.25e-01	 6.25e-01	 6.25e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		(2):N2+2#<->2N#     
   0.63	   0.63	   0.63		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.30e-01	-2.30e-01	-2.30e-01	-2.30e-01	-2.30e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.36e-02	-3.36e-02	-3.36e-02	-3.36e-02	-3.36e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.73e-02	-1.73e-02	-1.73e-02	-1.73e-02	-1.73e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.077. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.10e-02	-2.10e-02	-2.10e-02	-2.10e-02	-2.10e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.30e-01	-2.30e-01	-2.30e-01		Q_H  
  -3.36e-02	-3.36e-02	-3.36e-02		Q_N  
  -1.73e-02	-1.73e-02	-1.73e-02		Q_NH 
  -2.10e-02	-2.10e-02	-2.10e-02		Q_NH2
  -1.16e+00	-1.16e+00	-1.16e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H  
  -0.03	  -0.03	  -0.03		Q_N  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.16	  -1.16	  -1.16		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.04e-01	-5.04e-01	-5.04e-01	-5.04e-01	-5.04e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.083. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
0.00e+00	0.00e+00	0.00e+00	0.00e+00	0.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		P_H2 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_N2 
   0.00	   0.00	   0.00	   0.00	   0.00		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e+00	-1.16e+00	-1.16e+00		P_H2 
  -5.04e-01	-5.04e-01	-5.04e-01		P_N2 
   0.00e+00	 0.00e+00	 0.00e+00		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.16	  -1.16	  -1.16		P_H2
  -0.50	  -0.50	  -0.50		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.29e-01	4.29e-01	4.29e-01	4.29e-01	4.29e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.43	   0.43	   0.43	   0.43	   0.43		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.29e-01	 4.29e-01	 4.29e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.43	   0.43	   0.43		E1

    
Progress : [========================================================================>>                          ]
Ratio    :   227/  315; Percent :  72.06%; Used Time :      00:06:29; Left Time :      00:02:34

D:\CATKINAS\Examples/result_map/par1/data315.mat
